LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 Created orthogonal box = (0 0 0) to (66.4623 66.4623 66.4623) 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 17 17 17 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) = 3.331 | 3.331 | 3.331 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 123.76467 0 285.63545 6000.344 293580.25 1000 292.83792 291.57565 0 442.94689 461.79513 401420.61 Loop time of 3.73967 on 1 procs for 1000 steps with 4000 atoms Performance: 23.104 ns/day, 1.039 hours/ns, 267.403 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2824 | 3.2824 | 3.2824 | 0.0 | 87.77 Neigh | 0.089837 | 0.089837 | 0.089837 | 0.0 | 2.40 Comm | 0.032655 | 0.032655 | 0.032655 | 0.0 | 0.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.30461 | 0.30461 | 0.30461 | 0.0 | 8.15 Other | | 0.03013 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3662 ave 3662 max 3662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44278 ave 44278 max 44278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44278 Ave neighs/atom = 11.0695 Neighbor list builds = 14 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) = 3.344 | 3.344 | 3.344 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 292.83792 291.57565 0 442.94689 461.79513 401420.61 2000 314.05321 223.78746 0 386.12512 363.03963 490331.78 Loop time of 2.63838 on 1 procs for 1000 steps with 4000 atoms Performance: 32.747 ns/day, 0.733 hours/ns, 379.021 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.373 | 2.373 | 2.373 | 0.0 | 89.94 Neigh | 0.048338 | 0.048338 | 0.048338 | 0.0 | 1.83 Comm | 0.05197 | 0.05197 | 0.05197 | 0.0 | 1.97 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 5.74 Other | | 0.01353 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38346 ave 38346 max 38346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38346 Ave neighs/atom = 9.5865 Neighbor list builds = 12 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) = 3.35 | 3.35 | 3.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 314.05321 223.78746 0 386.12512 363.03963 490331.78 3000 308.9449 183.86557 0 343.56269 239.53975 584726.27 Loop time of 2.50656 on 1 procs for 1000 steps with 4000 atoms Performance: 34.470 ns/day, 0.696 hours/ns, 398.953 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdeakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6014 | 2.6014 | 2.6014 | 0.0 | 88.30 Neigh | 0.07815 | 0.07815 | 0.07815 | 0.0 | 2.65 Comm | 0.03016 | 0.03016 | 0.03016 | 0.0 | 1.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22198 | 0.22198 | 0.22198 | 0.0 | 7.53 Other | | 0.01442 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34549 ave 34549 max 34549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34549 Ave neighs/atom = 8.63725 Neighbor list builds = 10 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) = 3.35 | 3.35 | 3.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 274.65415 198.1025 0 340.07434 182.90876 546303.52 4000 271.82402 171.79591 0 312.30482 150.76896 626601.49 Loop time of 2.9302 on 1 procs for 1000 steps with 4000 atoms Performance: 29.486 ns/day, 0.814 hours/ns, 341.274 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6334 | 2.6334 | 2.6334 | 0.0 | 89.87 Neigh | 0.053189 | 0.053189 | 0.053189 | 0.0 | 1.82 Comm | 0.041751 | 0.041751 | 0.041751 | 0.0 | 1.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.18865 | 0.18865 | 0.18865 | 0.0 | 6.44 Other | | 0.01322 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2838 ave 2838 max 2838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30216 ave 30216 max 30216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30216 Ave neighs/atom = 7.554 Neighbor list builds = 10 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) = 3.358 | 3.358 | 3.358 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 271.82402 171.79591 0 312.30482 150.76896 626601.49 5000 272.31084 150.34216 0 291.10272 131.38833 722737.51 Loop time of 2.60159 on 1 procs for 1000 steps with 4000 atoms Performance: 33.210 ns/day, 0.723 hours/ns, 384.380 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2176 | 2.2176 | 2.2176 | 0.0 | 85.24 Neigh | 0.080428 | 0.080428 | 0.080428 | 0.0 | 3.09 Comm | 0.028647 | 0.028647 | 0.028647 | 0.0 | 1.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24692 | 0.24692 | 0.24692 | 0.0 | 9.49 Other | | 0.02794 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26678 ave 26678 max 26678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26678 Ave neighs/atom = 6.6695 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 271.539726639335, Press = 133.902380547394 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.366 | 3.366 | 3.366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 272.31084 150.34216 0 291.10272 131.38833 722737.51 6000 275.19249 132.86518 0 275.11529 112.50743 826558.08 Loop time of 2.10684 on 1 procs for 1000 steps with 4000 atoms Performance: 41.009 ns/day, 0.585 hours/ns, 474.645 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7263 | 1.7263 | 1.7263 | 0.0 | 81.94 Neigh | 0.077653 | 0.077653 | 0.077653 | 0.0 | 3.69 Comm | 0.027681 | 0.027681 | 0.027681 | 0.0 | 1.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23104 | 0.23104 | 0.23104 | 0.0 | 10.97 Other | | 0.04414 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2595 ave 2595 max 2595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23464 ave 23464 max 23464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23464 Ave neighs/atom = 5.866 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 273.018860307115, Press = 121.226502673156 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.375 | 3.375 | 3.375 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 275.19249 132.86518 0 275.11529 112.50743 826558.08 7000 276.04795 117.5199 0 260.21221 96.60725 947322.76 Loop time of 2.33383 on 1 procs for 1000 steps with 4000 atoms Performance: 37.021 ns/day, 0.648 hours/ns, 428.480 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0758 | 2.0758 | 2.0758 | 0.0 | 88.94 Neigh | 0.04741 | 0.04741 | 0.04741 | 0.0 | 2.03 Comm | 0.027799 | 0.027799 | 0.027799 | 0.0 | 1.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15804 | 0.15804 | 0.15804 | 0.0 | 6.77 Other | | 0.02474 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2509 ave 2509 max 2509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20877 ave 20877 max 20877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20877 Ave neighs/atom = 5.21925 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.248653141117, Press = 114.258819599911 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 276.04795 117.5199 0 260.21221 96.60725 947322.76 8000 270.82298 104.59214 0 244.58361 99.583844 1087129.2 Loop time of 1.95996 on 1 procs for 1000 steps with 4000 atoms Performance: 44.083 ns/day, 0.544 hours/ns, 510.216 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5927 | 1.5927 | 1.5927 | 0.0 | 81.26 Neigh | 0.095419 | 0.095419 | 0.095419 | 0.0 | 4.87 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 0.64 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24648 | 0.24648 | 0.24648 | 0.0 | 12.58 Other | | 0.01283 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2398 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18552 ave 18552 max 18552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18552 Ave neighs/atom = 4.638 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.124248912643, Press = 108.018871829484 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.404 | 3.404 | 3.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 270.82298 104.59214 0 244.58361 99.583844 1087129.2 9000 272.98916 92.885483 0 233.99667 81.778295 1255965.9 Loop time of 1.05966 on 1 procs for 1000 steps with 4000 atoms Performance: 81.535 ns/day, 0.294 hours/ns, 943.696 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88945 | 0.88945 | 0.88945 | 0.0 | 83.94 Neigh | 0.029983 | 0.029983 | 0.029983 | 0.0 | 2.83 Comm | 0.010839 | 0.010839 | 0.010839 | 0.0 | 1.02 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11827 | 0.11827 | 0.11827 | 0.0 | 11.16 Other | | 0.0111 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2285 ave 2285 max 2285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16393 ave 16393 max 16393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16393 Ave neighs/atom = 4.09825 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.085546311242, Press = 103.556594508388 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.416 | 3.416 | 3.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 272.98916 92.885483 0 233.99667 81.778295 1255965.9 10000 274.18573 83.514755 0 225.24446 73.145895 1446047.7 Loop time of 1.40949 on 1 procs for 1000 steps with 4000 atoms Performance: 61.299 ns/day, 0.392 hours/ns, 709.478 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 | 1.1743 | 1.1743 | 1.1743 | 0.0 | 83.32 Neigh | 0.029704 | 0.029704 | 0.029704 | 0.0 | 2.11 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18281 | 0.18281 | 0.18281 | 0.0 | 12.97 Other | | 0.01157 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229 ave 2229 max 2229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14295 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14295 Ave neighs/atom = 3.57375 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.137049980483, Press = 98.1380690333889 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.428 | 3.428 | 3.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 274.18573 83.514755 0 225.24446 73.145895 1446047.7 11000 271.00935 74.61066 0 214.69846 63.107919 1665533.1 Loop time of 1.39087 on 1 procs for 1000 steps with 4000 atoms Performance: 62.119 ns/day, 0.386 hours/ns, 718.973 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1116 | 1.1116 | 1.1116 | 0.0 | 79.92 Neigh | 0.029449 | 0.029449 | 0.029449 | 0.0 | 2.12 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 0.79 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22693 | 0.22693 | 0.22693 | 0.0 | 16.32 Other | | 0.0119 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2099 ave 2099 max 2099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12724 ave 12724 max 12724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12724 Ave neighs/atom = 3.181 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.127093585814, Press = 92.906866182389 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.441 | 3.441 | 3.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 271.00935 74.61066 0 214.69846 63.107919 1665533.1 12000 273.34747 67.60561 0 208.90201 52.702242 1920479.7 Loop time of 1.75196 on 1 procs for 1000 steps with 4000 atoms Performance: 49.316 ns/day, 0.487 hours/ns, 570.790 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 79.56 Neigh | 0.096866 | 0.096866 | 0.096866 | 0.0 | 5.53 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 0.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23651 | 0.23651 | 0.23651 | 0.0 | 13.50 Other | | 0.01283 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2013 ave 2013 max 2013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11408 ave 11408 max 11408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11408 Ave neighs/atom = 2.852 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.145209116427, Press = 88.0748350793558 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.469 | 3.469 | 3.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 273.34747 67.60561 0 208.90201 52.702242 1920479.7 13000 271.52124 60.537692 0 200.89009 47.890405 2223304.9 Loop time of 1.24512 on 1 procs for 1000 steps with 4000 atoms Performance: 69.391 ns/day, 0.346 hours/ns, 803.139 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 83.43 Neigh | 0.039704 | 0.039704 | 0.039704 | 0.0 | 3.19 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 1.95 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 10.42 Other | | 0.01258 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1921 ave 1921 max 1921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9973 ave 9973 max 9973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9973 Ave neighs/atom = 2.49325 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 273.136199298679, Press = 83.7986841657778 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 271.52124 60.537692 0 200.89009 47.890405 2223304.9 14000 271.45961 54.675985 0 194.99653 41.172086 2577479.7 Loop time of 1.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 67.749 ns/day, 0.354 hours/ns, 784.127 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 83.93 Neigh | 0.041585 | 0.041585 | 0.041585 | 0.0 | 3.26 Comm | 0.009172 | 0.009172 | 0.009172 | 0.0 | 0.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14346 | 0.14346 | 0.14346 | 0.0 | 11.25 Other | | 0.01064 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8861 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8861 Ave neighs/atom = 2.21525 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 273.162055483669, Press = 79.8011793063659 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 271.45961 54.675985 0 194.99653 41.172086 2577479.7 15000 274.32927 48.388554 0 190.19246 39.688254 2974581.6 Loop time of 1.21313 on 1 procs for 1000 steps with 4000 atoms Performance: 71.221 ns/day, 0.337 hours/ns, 824.317 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94761 | 0.94761 | 0.94761 | 0.0 | 78.11 Neigh | 0.025613 | 0.025613 | 0.025613 | 0.0 | 2.11 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 0.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19315 | 0.19315 | 0.19315 | 0.0 | 15.92 Other | | 0.03659 | | | 3.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1753 ave 1753 max 1753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7909 ave 7909 max 7909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7909 Ave neighs/atom = 1.97725 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 273.224512199788, Press = 75.7645769019053 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.554 | 3.554 | 3.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 274.32927 48.388554 0 190.19246 39.688254 2974581.6 16000 277.71694 44.066593 0 187.62163 34.182796 3462674.4 Loop time of 1.5823 on 1 procs for 1000 steps with 4000 atoms Performance: 54.604 ns/day, 0.440 hours/ns, 631.993 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2264 | 1.2264 | 1.2264 | 0.0 | 77.51 Neigh | 0.02518 | 0.02518 | 0.02518 | 0.0 | 1.59 Comm | 0.0099337 | 0.0099337 | 0.0099337 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29317 | 0.29317 | 0.29317 | 0.0 | 18.53 Other | | 0.02761 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1641 ave 1641 max 1641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6997 Ave neighs/atom = 1.74925 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 273.147431261044, Press = 72.2853089092297 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.573 | 3.573 | 3.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 277.71694 44.066593 0 187.62163 34.182796 3462674.4 17000 273.13451 39.619675 0 180.806 29.231651 4018949.6 Loop time of 0.827943 on 1 procs for 1000 steps with 4000 atoms Performance: 104.355 ns/day, 0.230 hours/ns, 1207.812 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 | 0.64421 | 0.64421 | 0.64421 | 0.0 | 77.81 Neigh | 0.025422 | 0.025422 | 0.025422 | 0.0 | 3.07 Comm | 0.0098836 | 0.0098836 | 0.0098836 | 0.0 | 1.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13605 | 0.13605 | 0.13605 | 0.0 | 16.43 Other | | 0.01235 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1565 ave 1565 max 1565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6208 ave 6208 max 6208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6208 Ave neighs/atom = 1.552 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 273.105385123788, Press = 68.9027465615062 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.616 | 3.616 | 3.616 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 273.13451 39.619675 0 180.806 29.231651 4018949.6 18000 270.09071 36.074575 0 175.68752 25.752504 4680563.5 Loop time of 1.08193 on 1 procs for 1000 steps with 4000 atoms Performance: 79.857 ns/day, 0.301 hours/ns, 924.272 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80388 | 0.80388 | 0.80388 | 0.0 | 74.30 Neigh | 0.036277 | 0.036277 | 0.036277 | 0.0 | 3.35 Comm | 0.057469 | 0.057469 | 0.057469 | 0.0 | 5.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17192 | 0.17192 | 0.17192 | 0.0 | 15.89 Other | | 0.01237 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1489 ave 1489 max 1489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5559 ave 5559 max 5559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5559 Ave neighs/atom = 1.38975 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.150415700573, Press = 65.78912413601 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.662 | 3.662 | 3.662 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 270.09071 36.074575 0 175.68752 25.752504 4680563.5 19000 273.56344 32.203195 0 173.61123 22.200688 5461434.1 Loop time of 1.06217 on 1 procs for 1000 steps with 4000 atoms Performance: 81.343 ns/day, 0.295 hours/ns, 941.470 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 | 0.81101 | 0.81101 | 0.81101 | 0.0 | 76.35 Neigh | 0.044652 | 0.044652 | 0.044652 | 0.0 | 4.20 Comm | 0.0091958 | 0.0091958 | 0.0091958 | 0.0 | 0.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18518 | 0.18518 | 0.18518 | 0.0 | 17.43 Other | | 0.0121 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1411 ave 1411 max 1411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4932 ave 4932 max 4932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4932 Ave neighs/atom = 1.233 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.153922901952, Press = 62.8810065973068 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.713 | 3.713 | 3.713 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 273.56344 32.203195 0 173.61123 22.200688 5461434.1 20000 277.5018 29.195256 0 172.63908 19.425316 6362795.4 Loop time of 0.923636 on 1 procs for 1000 steps with 4000 atoms Performance: 93.543 ns/day, 0.257 hours/ns, 1082.678 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67721 | 0.67721 | 0.67721 | 0.0 | 73.32 Neigh | 0.027776 | 0.027776 | 0.027776 | 0.0 | 3.01 Comm | 0.0086439 | 0.0086439 | 0.0086439 | 0.0 | 0.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1822 | 0.1822 | 0.1822 | 0.0 | 19.73 Other | | 0.02778 | | | 3.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1329 ave 1329 max 1329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4339 Ave neighs/atom = 1.08475 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.140342591545, Press = 60.1097312911698 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.797 | 3.797 | 3.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 277.5018 29.195256 0 172.63908 19.425316 6362795.4 21000 271.18178 26.089311 0 166.26624 17.270655 7423324.2 Loop time of 1.09893 on 1 procs for 1000 steps with 4000 atoms Performance: 78.622 ns/day, 0.305 hours/ns, 909.973 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 | 0.83268 | 0.83268 | 0.83268 | 0.0 | 75.77 Neigh | 0.028121 | 0.028121 | 0.028121 | 0.0 | 2.56 Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 1.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20917 | 0.20917 | 0.20917 | 0.0 | 19.03 Other | | 0.01202 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1261 ave 1261 max 1261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3796 Ave neighs/atom = 0.949 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.113851423169, Press = 57.5193822441593 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.859 | 3.859 | 3.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 271.18178 26.089311 0 166.26624 17.270655 7423324.2 22000 272.07391 23.354443 0 163.99252 13.832157 8648163.2 Loop time of 0.947263 on 1 procs for 1000 steps with 4000 atoms Performance: 91.210 ns/day, 0.263 hours/ns, 1055.673 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69066 | 0.69066 | 0.69066 | 0.0 | 72.91 Neigh | 0.040003 | 0.040003 | 0.040003 | 0.0 | 4.22 Comm | 0.0083187 | 0.0083187 | 0.0083187 | 0.0 | 0.88 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19638 | 0.19638 | 0.19638 | 0.0 | 20.73 Other | | 0.01188 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1214 ave 1214 max 1214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3373 Ave neighs/atom = 0.84325 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.109362726658, Press = 55.0734027891985 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.961 | 3.961 | 3.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 272.07391 23.354443 0 163.99252 13.832157 8648163.2 23000 271.89524 20.975264 0 161.52099 12.579791 10080098 Loop time of 1.16286 on 1 procs for 1000 steps with 4000 atoms Performance: 74.300 ns/day, 0.323 hours/ns, 859.949 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86989 | 0.86989 | 0.86989 | 0.0 | 74.81 Neigh | 0.03793 | 0.03793 | 0.03793 | 0.0 | 3.26 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 1.92 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22281 | 0.22281 | 0.22281 | 0.0 | 19.16 Other | | 0.009943 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1134 ave 1134 max 1134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2947 Ave neighs/atom = 0.73675 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.120888522383, Press = 52.7792003546491 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.035 | 4.035 | 4.035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 271.89524 20.975264 0 161.52099 12.579791 10080098 24000 272.65108 18.496023 0 159.43245 10.708503 11745899 Loop time of 1.12944 on 1 procs for 1000 steps with 4000 atoms Performance: 76.498 ns/day, 0.314 hours/ns, 885.396 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7864 | 0.7864 | 0.7864 | 0.0 | 69.63 Neigh | 0.054406 | 0.054406 | 0.054406 | 0.0 | 4.82 Comm | 0.0063345 | 0.0063345 | 0.0063345 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24024 | 0.24024 | 0.24024 | 0.0 | 21.27 Other | | 0.04203 | | | 3.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2586 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2586 Ave neighs/atom = 0.6465 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.04853159875, Press = 50.627935146902 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.2 | 4.2 | 4.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 272.65108 18.496023 0 159.43245 10.708503 11745899 25000 277.34483 16.867859 0 160.23054 9.9929211 13713025 Loop time of 1.13142 on 1 procs for 1000 steps with 4000 atoms Performance: 76.364 ns/day, 0.314 hours/ns, 883.847 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87875 | 0.87875 | 0.87875 | 0.0 | 77.67 Neigh | 0.044052 | 0.044052 | 0.044052 | 0.0 | 3.89 Comm | 0.0063012 | 0.0063012 | 0.0063012 | 0.0 | 0.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19243 | 0.19243 | 0.19243 | 0.0 | 17.01 Other | | 0.009864 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1003 ave 1003 max 1003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2285 ave 2285 max 2285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2285 Ave neighs/atom = 0.57125 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.025471546926, Press = 48.6201275359806 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.291 | 4.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 277.34483 16.867859 0 160.23054 9.9929211 13713025 26000 264.18374 15.407673 0 151.96724 7.6937143 15993378 Loop time of 1.03878 on 1 procs for 1000 steps with 4000 atoms Performance: 83.174 ns/day, 0.289 hours/ns, 962.663 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79999 | 0.79999 | 0.79999 | 0.0 | 77.01 Neigh | 0.060187 | 0.060187 | 0.060187 | 0.0 | 5.79 Comm | 0.0058804 | 0.0058804 | 0.0058804 | 0.0 | 0.57 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 14.50 Other | | 0.02212 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2068 ave 2068 max 2068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2068 Ave neighs/atom = 0.517 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.999546971774, Press = 46.7309085495089 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 264.18374 15.407673 0 151.96724 7.6937143 15993378 27000 268.19756 14.103952 0 152.73831 7.1040161 18662027 Loop time of 0.576638 on 1 procs for 1000 steps with 4000 atoms Performance: 149.834 ns/day, 0.160 hours/ns, 1734.190 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41195 | 0.41195 | 0.41195 | 0.0 | 71.44 Neigh | 0.032133 | 0.032133 | 0.032133 | 0.0 | 5.57 Comm | 0.0060496 | 0.0060496 | 0.0060496 | 0.0 | 1.05 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11631 | 0.11631 | 0.11631 | 0.0 | 20.17 Other | | 0.01018 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1817 ave 1817 max 1817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1817 Ave neighs/atom = 0.45425 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.925174160864, Press = 44.9588563723004 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 268.19756 14.103952 0 152.73831 7.1040161 18662027 28000 273.3509 12.473548 0 153.77172 5.9851174 21782627 Loop time of 0.811764 on 1 procs for 1000 steps with 4000 atoms Performance: 106.435 ns/day, 0.225 hours/ns, 1231.885 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59332 | 0.59332 | 0.59332 | 0.0 | 73.09 Neigh | 0.038231 | 0.038231 | 0.038231 | 0.0 | 4.71 Comm | 0.0064614 | 0.0064614 | 0.0064614 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 20.07 Other | | 0.01084 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 865 ave 865 max 865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1614 Ave neighs/atom = 0.4035 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.918544171053, Press = 43.2968878708878 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.9 | 4.9 | 4.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 273.3509 12.473548 0 153.77172 5.9851174 21782627 29000 275.079 11.527474 0 153.71893 5.3191596 25442400 Loop time of 0.815103 on 1 procs for 1000 steps with 4000 atoms Performance: 105.999 ns/day, 0.226 hours/ns, 1226.839 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53657 | 0.53657 | 0.53657 | 0.0 | 65.83 Neigh | 0.050478 | 0.050478 | 0.050478 | 0.0 | 6.19 Comm | 0.0053198 | 0.0053198 | 0.0053198 | 0.0 | 0.65 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19752 | 0.19752 | 0.19752 | 0.0 | 24.23 Other | | 0.0252 | | | 3.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 822 ave 822 max 822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1424 Ave neighs/atom = 0.356 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.913629239402, Press = 41.735610129893 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.032 | 5.032 | 5.032 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 275.079 11.527474 0 153.71893 5.3191596 25442400 30000 272.93242 10.281186 0 151.36304 4.5454936 29690755 Loop time of 0.503926 on 1 procs for 1000 steps with 4000 atoms Performance: 171.454 ns/day, 0.140 hours/ns, 1984.418 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34115 | 0.34115 | 0.34115 | 0.0 | 67.70 Neigh | 0.039438 | 0.039438 | 0.039438 | 0.0 | 7.83 Comm | 0.005172 | 0.005172 | 0.005172 | 0.0 | 1.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 21.57 Other | | 0.009473 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1258 Ave neighs/atom = 0.3145 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 272.897519444325, Press = 40.2661666623811 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.318 | 5.318 | 5.318 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 272.93242 10.281186 0 151.36304 4.5454936 29690755 31000 272.86872 9.532838 0 150.58177 3.866041 34679044 Loop time of 0.488312 on 1 procs for 1000 steps with 4000 atoms Performance: 176.936 ns/day, 0.136 hours/ns, 2047.871 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 | 0.32676 | 0.32676 | 0.32676 | 0.0 | 66.92 Neigh | 0.043306 | 0.043306 | 0.043306 | 0.0 | 8.87 Comm | 0.0047319 | 0.0047319 | 0.0047319 | 0.0 | 0.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.10458 | 0.10458 | 0.10458 | 0.0 | 21.42 Other | | 0.008906 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 693 ave 693 max 693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1091 ave 1091 max 1091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1091 Ave neighs/atom = 0.27275 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 272.90165197662, Press = 38.884250797879 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.633 | 5.633 | 5.633 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 272.86872 9.532838 0 150.58177 3.866041 34679044 32000 278.10293 8.8152227 0 152.56977 3.411444 40510724 Loop time of 0.657892 on 1 procs for 1000 steps with 4000 atoms Performance: 131.329 ns/day, 0.183 hours/ns, 1520.006 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43846 | 0.43846 | 0.43846 | 0.0 | 66.65 Neigh | 0.04426 | 0.04426 | 0.04426 | 0.0 | 6.73 Comm | 0.02898 | 0.02898 | 0.02898 | 0.0 | 4.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13721 | 0.13721 | 0.13721 | 0.0 | 20.86 Other | | 0.008965 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1023 ave 1023 max 1023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1023 Ave neighs/atom = 0.25575 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 272.921790660346, Press = 37.583046165037 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.98 | 5.98 | 5.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 278.10293 8.8152227 0 152.56977 3.411444 40510724 33000 273.34745 7.9652804 0 149.26167 2.885555 47292432 Loop time of 0.503914 on 1 procs for 1000 steps with 4000 atoms Performance: 171.458 ns/day, 0.140 hours/ns, 1984.466 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 | 0.32786 | 0.32786 | 0.32786 | 0.0 | 65.06 Neigh | 0.055501 | 0.055501 | 0.055501 | 0.0 | 11.01 Comm | 0.0046072 | 0.0046072 | 0.0046072 | 0.0 | 0.91 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10701 | 0.10701 | 0.10701 | 0.0 | 21.24 Other | | 0.008913 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 613 ave 613 max 613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 907 Ave neighs/atom = 0.22675 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 272.91943686329, Press = 36.3555845894608 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.459 | 6.459 | 6.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 273.34745 7.9652804 0 149.26167 2.885555 47292432 34000 274.17486 7.360188 0 149.08428 2.5321829 55307657 Loop time of 0.704148 on 1 procs for 1000 steps with 4000 atoms Performance: 122.701 ns/day, 0.196 hours/ns, 1420.156 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47647 | 0.47647 | 0.47647 | 0.0 | 67.67 Neigh | 0.091091 | 0.091091 | 0.091091 | 0.0 | 12.94 Comm | 0.0045543 | 0.0045543 | 0.0045543 | 0.0 | 0.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 17.40 Other | | 0.009511 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781 Ave neighs/atom = 0.19525 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 272.932864326227, Press = 35.1992928116993 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.881 | 6.881 | 6.881 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 274.17486 7.360188 0 149.08428 2.5321829 55307657 35000 271.20018 6.5474472 0 146.73389 2.1087308 64648567 Loop time of 0.61551 on 1 procs for 1000 steps with 4000 atoms Performance: 140.371 ns/day, 0.171 hours/ns, 1624.669 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35693 | 0.35693 | 0.35693 | 0.0 | 57.99 Neigh | 0.07037 | 0.07037 | 0.07037 | 0.0 | 11.43 Comm | 0.0045249 | 0.0045249 | 0.0045249 | 0.0 | 0.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17433 | 0.17433 | 0.17433 | 0.0 | 28.32 Other | | 0.009342 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 743 ave 743 max 743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743 Ave neighs/atom = 0.18575 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 272.956499318557, Press = 34.1067138154155 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.459 | 7.459 | 7.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 271.20018 6.5474472 0 146.73389 2.1087308 64648567 36000 270.49445 5.559459 0 145.3811 1.8387769 75616338 Loop time of 0.688575 on 1 procs for 1000 steps with 4000 atoms Performance: 125.477 ns/day, 0.191 hours/ns, 1452.275 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44984 | 0.44984 | 0.44984 | 0.0 | 65.33 Neigh | 0.10363 | 0.10363 | 0.10363 | 0.0 | 15.05 Comm | 0.0043371 | 0.0043371 | 0.0043371 | 0.0 | 0.63 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 17.69 Other | | 0.008936 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 529 ave 529 max 529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657 Ave neighs/atom = 0.16425 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 272.945901582668, Press = 33.0745060198415 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 270.49445 5.559459 0 145.3811 1.8387769 75616338 37000 274.52535 4.9032105 0 146.80847 1.5940383 88413965 Loop time of 0.557181 on 1 procs for 1000 steps with 4000 atoms Performance: 155.066 ns/day, 0.155 hours/ns, 1794.749 timesteps/s 95.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34083 | 0.34083 | 0.34083 | 0.0 | 61.17 Neigh | 0.091112 | 0.091112 | 0.091112 | 0.0 | 16.35 Comm | 0.0045125 | 0.0045125 | 0.0045125 | 0.0 | 0.81 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11149 | 0.11149 | 0.11149 | 0.0 | 20.01 Other | | 0.00921 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 505 ave 505 max 505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559 ave 559 max 559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559 Ave neighs/atom = 0.13975 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 272.936816777609, Press = 32.0975353321958 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.942 | 8.942 | 8.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 274.52535 4.9032105 0 146.80847 1.5940383 88413965 38000 272.26955 4.5227335 0 145.26195 1.3566789 1.0345869e+08 Loop time of 0.950842 on 1 procs for 1000 steps with 4000 atoms Performance: 90.867 ns/day, 0.264 hours/ns, 1051.700 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60759 | 0.60759 | 0.60759 | 0.0 | 63.90 Neigh | 0.15479 | 0.15479 | 0.15479 | 0.0 | 16.28 Comm | 0.0041173 | 0.0041173 | 0.0041173 | 0.0 | 0.43 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17549 | 0.17549 | 0.17549 | 0.0 | 18.46 Other | | 0.008831 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 495 ave 495 max 495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475 ave 475 max 475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475 Ave neighs/atom = 0.11875 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 272.936650339534, Press = 31.1725384902757 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.883 | 9.883 | 9.883 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 272.26955 4.5227335 0 145.26195 1.3566789 1.0345869e+08 39000 273.56204 3.9667516 0 145.37407 1.176256 1.2096669e+08 Loop time of 1.03442 on 1 procs for 1000 steps with 4000 atoms Performance: 83.525 ns/day, 0.287 hours/ns, 966.730 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63909 | 0.63909 | 0.63909 | 0.0 | 61.78 Neigh | 0.20927 | 0.20927 | 0.20927 | 0.0 | 20.23 Comm | 0.0043592 | 0.0043592 | 0.0043592 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17266 | 0.17266 | 0.17266 | 0.0 | 16.69 Other | | 0.009023 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 467 ave 467 max 467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425 Ave neighs/atom = 0.10625 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 272.914964517532, Press = 30.2953613004108 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.92 | 10.92 | 10.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 273.56204 3.9667516 0 145.37407 1.176256 1.2096669e+08 40000 276.19762 3.5677986 0 146.33748 1.0289983 1.4161253e+08 Loop time of 0.838323 on 1 procs for 1000 steps with 4000 atoms Performance: 103.063 ns/day, 0.233 hours/ns, 1192.857 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39313 | 0.39313 | 0.39313 | 0.0 | 46.89 Neigh | 0.2777 | 0.2777 | 0.2777 | 0.0 | 33.13 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 2.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1385 | 0.1385 | 0.1385 | 0.0 | 16.52 Other | | 0.008907 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380 Ave neighs/atom = 0.095 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 272.927933504566, Press = 29.4634869431089 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 276.19762 3.5677986 0 146.33748 1.0289983 1.4161253e+08 41000 265.98062 3.1059346 0 140.59433 0.84153904 1.6574263e+08 Loop time of 0.794757 on 1 procs for 1000 steps with 4000 atoms Performance: 108.712 ns/day, 0.221 hours/ns, 1258.246 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 | 0.38031 | 0.38031 | 0.38031 | 0.0 | 47.85 Neigh | 0.25446 | 0.25446 | 0.25446 | 0.0 | 32.02 Comm | 0.0041277 | 0.0041277 | 0.0041277 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 18.52 Other | | 0.008645 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333 ave 333 max 333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333 Ave neighs/atom = 0.08325 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 272.913016045989, Press = 28.6732905423593 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.76 | 13.76 | 13.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 265.98062 3.1059346 0 140.59433 0.84153904 1.6574263e+08 42000 273.20245 2.6810682 0 143.90251 0.75164579 1.9392603e+08 Loop time of 0.767555 on 1 procs for 1000 steps with 4000 atoms Performance: 112.565 ns/day, 0.213 hours/ns, 1302.838 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdowax time |%varavg| %total --------------------------------------------------------------- Pair | 0.45917 | 0.45917 | 0.45917 | 0.0 | 43.10 Neigh | 0.3987 | 0.3987 | 0.3987 | 0.0 | 37.43 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 1.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18317 | 0.18317 | 0.18317 | 0.0 | 17.19 Other | | 0.007828 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158 Ave neighs/atom = 0.0395 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 332.825992428959, Press = 32.4363913635962 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.74 | 20.74 | 20.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 332.84176 1.3214384 0 173.37111 0.6407822 2.8271924e+08 43000 332.72822 1.322097 0 173.31308 0.54501386 3.3102195e+08 Loop time of 1.1167 on 1 procs for 1000 steps with 4000 atoms Performance: 77.371 ns/day, 0.310 hours/ns, 895.496 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42435 | 0.42435 | 0.42435 | 0.0 | 38.00 Neigh | 0.46467 | 0.46467 | 0.46467 | 0.0 | 41.61 Comm | 0.0041294 | 0.0041294 | 0.0041294 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19843 | 0.19843 | 0.19843 | 0.0 | 17.77 Other | | 0.02509 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 311 ave 311 max 311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146 Ave neighs/atom = 0.0365 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 332.844134896158, Press = 31.6006369299843 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.39 | 23.39 | 23.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 332.72822 1.322097 0 173.31308 0.54501386 3.3102195e+08 44000 336.95957 1.0958593 0 175.27408 0.47504946 3.8750004e+08 Loop time of 1.61151 on 1 procs for 1000 steps with 4000 atoms Performance: 53.614 ns/day, 0.448 hours/ns, 620.536 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43471 | 0.43471 | 0.43471 | 0.0 | 26.98 Neigh | 0.8955 | 0.8955 | 0.8955 | 0.0 | 55.57 Comm | 0.0041251 | 0.0041251 | 0.0041251 | 0.0 | 0.26 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.26905 | 0.26905 | 0.26905 | 0.0 | 16.70 Other | | 0.008113 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121 ave 121 max 121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121 Ave neighs/atom = 0.03025 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 332.871345907026, Press = 30.8054332774464 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.67 | 26.67 | 26.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 336.95957 1.0958593 0 175.27408 0.47504946 3.8750004e+08 45000 336.45635 0.85914331 0 174.77724 0.40654554 4.5361518e+08 Loop time of 1.84065 on 1 procs for 1000 steps with 4000 atoms Performance: 46.940 ns/day, 0.511 hours/ns, 543.287 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59514 | 0.59514 | 0.59514 | 0.0 | 32.33 Neigh | 0.98236 | 0.98236 | 0.98236 | 0.0 | 53.37 Comm | 0.004523 | 0.004523 | 0.004523 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24975 | 0.24975 | 0.24975 | 0.0 | 13.57 Other | | 0.008839 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 283 ave 283 max 283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103 Ave neighs/atom = 0.02575 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 332.899349396525, Press = 30.0480681703365 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 31.58 | 31.58 | 31.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 336.45635 0.85914331 0 174.77724 0.40654554 4.5361518e+08 46000 337.3662 0.75841545 0 175.14682 0.34831146 5.3056992e+08 Loop time of 2.06829 on 1 procs for 1000 steps with 4000 atoms Performance: 41.774 ns/day, 0.575 hours/ns, 483.492 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59126 | 0.59126 | 0.59126 | 0.0 | 28.59 Neigh | 1.161 | 1.161 | 1.161 | 0.0 | 56.13 Comm | 0.0044832 | 0.0044832 | 0.0044832 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30249 | 0.30249 | 0.30249 | 0.0 | 14.63 Other | | 0.009001 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 265 ave 265 max 265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86 Ave neighs/atom = 0.0215 Neighbor list builds = 69 Dangerous builds = 0 flag: Temp = 332.890370295545, Press = 29.3259782600576 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 35.2 | 35.2 | 35.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 337.3662 0.75841545 0 175.14682 0.34831146 5.3056992e+08 47000 328.19804 0.68496101 0 170.33424 0.28996043 6.2080011e+08 Loop time of 2.33221 on 1 procs for 1000 steps with 4000 atoms Performance: 37.046 ns/day, 0.648 hours/ns, 428.778 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59948 | 0.59948 | 0.59948 | 0.0 | 25.70 Neigh | 1.3555 | 1.3555 | 1.3555 | 0.0 | 58.12 Comm | 0.0045519 | 0.0045519 | 0.0045519 | 0.0 | 0.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.36342 | 0.36342 | 0.36342 | 0.0 | 15.58 Other | | 0.009225 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 245 ave 245 max 245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69 Ave neighs/atom = 0.01725 Neighbor list builds = 72 Dangerous builds = 0 flag: Temp = 332.900957673356, Press = 28.6369507275042 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 40.68 | 40.68 | 40.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 328.19804 0.68496101 0 170.33424 0.28996043 6.2080011e+08 48000 329.36941 0.54292316 0 170.7977 0.24874619 7.2617794e+08 Loop time of 2.5818 on 1 procs for 1000 steps with 4000 atoms Performance: 33.465 ns/day, 0.717 hours/ns, 387.327 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54979 | 0.54979 | 0.54979 | 0.0 | 21.29 Neigh | 1.7264 | 1.7264 | 1.7264 | 0.0 | 66.87 Comm | 0.047773 | 0.047773 | 0.047773 | 0.0 | 1.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24856 | 0.24856 | 0.24856 | 0.0 | 9.63 Other | | 0.009247 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59 Ave neighs/atom = 0.01475 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 332.897207204755, Press = 27.9788337383697 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 46.74 | 46.74 | 46.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 329.36941 0.54292316 0 170.7977 0.24874619 7.2617794e+08 49000 335.10883 0.51924138 0 173.74079 0.21644304 8.4859907e+08 Loop time of 2.00429 on 1 procs for 1000 steps with 4000 atoms Performance: 43.108 ns/day, 0.557 hours/ns, 498.931 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37114 | 0.37114 | 0.37114 | 0.0 | 18.52 Neigh | 1.4667 | 1.4667 | 1.4667 | 0.0 | 73.18 Comm | 0.0043473 | 0.0043473 | 0.0043473 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 7.68 Other | | 0.008251 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 209 ave 209 max 209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55 ave 55 max 55 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55 Ave neighs/atom = 0.01375 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 332.859989904166, Press = 27.3496366648724 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 55.37 | 55.37 | 55.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 335.10883 0.51924138 0 173.74079 0.21644304 8.4859907e+08 50000 334.44705 0.3924979 0 173.27197 0.18537764 9.9216023e+08 Loop time of 2.2309 on 1 procs for 1000 steps with 4000 atoms Performance: 38.729 ns/day, 0.620 hours/ns, 448.250 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42307 | 0.42307 | 0.42307 | 0.0 | 18.96 Neigh | 1.6222 | 1.6222 | 1.6222 | 0.0 | 72.72 Comm | 0.0044875 | 0.0044875 | 0.0044875 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17293 | 0.17293 | 0.17293 | 0.0 | 7.75 Other | | 0.00818 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47 Ave neighs/atom = 0.01175 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 332.842604494053, Press = 26.7476247779065 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 63.61 | 63.61 | 63.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 334.44705 0.3924979 0 173.27197 0.18537764 9.9216023e+08 51000 335.9438 0.37866733 0 174.03182 0.15914862 1.1600825e+09 Loop time of 2.4521 on 1 procs for 1000 steps with 4000 atoms Performance: 35.235 ns/day, 0.681 hours/ns, 407.814 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33993 | 0.33993 | 0.33993 | 0.0 | 13.86 Neigh | 1.9345 | 1.9345 | 1.9345 | 0.0 | 78.89 Comm | 0.0047112 | 0.0047112 | 0.0047112 | 0.0 | 0.19 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 6.05 Other | | 0.0247 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 187 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43 Ave neighs/atom = 0.01075 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 332.845608968473, Press = 26.1711208375081 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 73.48 | 73.48 | 73.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 335.9438 0.37866733 0 174.03182 0.15914862 1.1600825e+09 52000 329.92281 0.27947939 0 170.82032 0.13392115 1.3563879e+09 Loop time of 3.24901 on 1 procs for 1000 steps with 4000 atoms Performance: 26.593 ns/day, 0.903 hours/ns, 307.786 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42807 | 0.42807 | 0.42807 | 0.0 | 13.18 Neigh | 2.6184 | 2.6184 | 2.6184 | 0.0 | 80.59 Comm | 0.0051136 | 0.0051136 | 0.0051136 | 0.0 | 0.16 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18751 | 0.18751 | 0.18751 | 0.0 | 5.77 Other | | 0.009912 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 173 ave 173 max 173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 0.008 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 332.861871714614, Press = 25.6185765352876 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 83.49 | 83.49 | 83.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 329.92281 0.27947939 0 170.82032 0.13392115 1.3563879e+09 53000 323.26404 0.22760211 0 167.32644 0.1124682 1.5847906e+09 Loop time of 4.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 18.071 ns/day, 1.328 hours/ns, 209.157 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47346 | 0.47346 | 0.47346 | 0.0 | 9.90 Neigh | 4.0456 | 4.0456 | 4.0456 | 0.0 | 84.62 Comm | 0.02456 | 0.02456 | 0.02456 | 0.0 | 0.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22963 | 0.22963 | 0.22963 | 0.0 | 4.80 Other | | 0.00783 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 166 ave 166 max 166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27 ave 27 max 27 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27 Ave neighs/atom = 0.00675 Neighbor list builds = 97 Dangerous builds = 72 flag: Temp = 332.835388643048, Press = 25.0885569915421 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 96.33 | 96.33 | 96.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 323.26404 0.22760211 0 167.32644 0.1124682 1.5847906e+09 54000 334.81989 0.19511948 0 173.26731 0.099535729 1.8512919e+09 Loop time of 4.84475 on 1 procs for 1000 steps with 4000 atoms Performance: 17.834 ns/day, 1.346 hours/ns, 206.409 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46262 | 0.46262 | 0.46262 | 0.0 | 9.55 Neigh | 4.0158 | 4.0158 | 4.0158 | 0.0 | 82.89 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 2.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22182 | 0.22182 | 0.22182 | 0.0 | 4.58 Other | | 0.007809 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 0.005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.830282376505, Press = 24.5797664943606 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 113.7 | 113.7 | 113.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 334.81989 0.19511948 0 173.26731 0.099535729 1.8512919e+09 55000 333.60713 0.16272503 0 172.60803 0.085004663 2.1629502e+09 Loop time of 5.35925 on 1 procs for 1000 steps with 4000 atoms Performance: 16.122 ns/day, 1.489 hours/ns, 186.593 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 | 0.53058 | 0.53058 | 0.53058 | 0.0 | 9.90 Neigh | 4.5721 | 4.5721 | 4.5721 | 0.0 | 85.31 Comm | 0.069005 | 0.069005 | 0.069005 | 0.0 | 1.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17981 | 0.17981 | 0.17981 | 0.0 | 3.36 Other | | 0.00777 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19 ave 19 max 19 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19 Ave neighs/atom = 0.00475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.83528439663, Press = 24.0909827705029 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 129.5 | 129.5 | 129.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 333.60713 0.16272503 0 172.60803 0.085004663 2.1629502e+09 56000 332.49423 0.15518333 0 172.02521 0.07245554 2.5267414e+09 Loop time of 4.93549 on 1 procs for 1000 steps with 4000 atoms Performance: 17.506 ns/day, 1.371 hours/ns, 202.614 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 | 0.4135 | 0.4135 | 0.4135 | 0.0 | 8.38 Neigh | 4.2408 | 4.2408 | 4.2408 | 0.0 | 85.92 Comm | 0.13749 | 0.13749 | 0.13749 | 0.0 | 2.79 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13604 | 0.13604 | 0.13604 | 0.0 | 2.76 Other | | 0.007658 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 152 ave 152 max 152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.837680453269, Press = 23.6210730662446 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 153.2 | 153.2 | 153.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 332.49423 0.15518333 0 172.02521 0.07245554 2.5267414e+09 57000 334.48806 0.20150084 0 173.10217 0.062513926 2.9511938e+09 Loop time of 5.29796 on 1 procs for 1000 steps with 4000 atoms Performance: 16.308 ns/day, 1.472 hours/ns, 188.752 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29159 | 0.29159 | 0.29159 | 0.0 | 5.50 Neigh | 4.7655 | 4.7655 | 4.7655 | 0.0 | 89.95 Comm | 0.088633 | 0.088633 | 0.088633 | 0.0 | 1.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13298 | 0.13298 | 0.13298 | 0.0 | 2.51 Other | | 0.01923 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 145 ave 145 max 145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17 ave 17 max 17 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17 Ave neighs/atom = 0.00425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.85681478072, Press = 23.1689859480348 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 178.3 | 178.3 | 178.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 334.48806 0.20150084 0 173.10217 0.062513926 2.9511938e+09 58000 336.7866 0.15373058 0 174.24254 0.053889669 3.4476553e+09 Loop time of 9.24508 on 1 procs for 1000 steps with 4000 atoms Performance: 9.346 ns/day, 2.568 hours/ns, 108.166 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49785 | 0.49785 | 0.49785 | 0.0 | 5.39 Neigh | 8.2799 | 8.2799 | 8.2799 | 0.0 | 89.56 Comm | 0.23462 | 0.23462 | 0.23462 | 0.0 | 2.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19568 | 0.19568 | 0.19568 | 0.0 | 2.12 Other | | 0.03702 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 134 ave 134 max 134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 0.00325 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.884818860508, Press = 22.7337482302282 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 206.1 | 206.1 | 206.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 336.7866 0.15373058 0 174.24254 0.053889669 3.4476553e+09 59000 331.44584 0.10077657 0 171.42888 0.045423602 4.023004e+09 Loop time of 10.4796 on 1 procs for 1000 steps with 4000 atoms Performance: 8.245 ns/day, 2.911 hours/ns, 95.423 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52972 | 0.52972 | 0.52972 | 0.0 | 5.05 Neigh | 9.4435 | 9.4435 | 9.4435 | 0.0 | 90.11 Comm | 0.28343 | 0.28343 | 0.28343 | 0.0 | 2.70 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21455 | 0.21455 | 0.21455 | 0.0 | 2.05 Other | | 0.008396 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.861095857171, Press = 22.3144378976666 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 236.6 | 236.6 | 236.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 331.44584 0.10077657 0 171.42888 0.045423602 4.023004e+09 60000 324.35701 0.11076264 0 167.77457 0.038102083 4.6941134e+09 Loop time of 11.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.031 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46669 | 0.46669 | 0.46669 | 0.0 | 4.20 Neigh | 10.205 | 10.205 | 10.205 | 0.0 | 91.87 Comm | 0.23619 | 0.23619 | 0.23619 | 0.0 | 2.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19108 | 0.19108 | 0.19108 | 0.0 | 1.72 Other | | 0.00852 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.841748290706, Press = 21.9102213753112 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 274 | 274 | 274 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 324.35701 0.11076264 0 167.77457 0.038102083 4.6941134e+09 61000 333.0735 0.10235786 0 172.27182 0.03355188 5.4740377e+09 Loop time of 12.9477 on 1 procs for 1000 steps with 4000 atoms Performance: 6.673 ns/day, 3.597 hours/ns, 77.234 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58301 | 0.58301 | 0.58301 | 0.0 | 4.50 Neigh | 11.994 | 11.994 | 11.994 | 0.0 | 92.64 Comm | 0.19485 | 0.19485 | 0.19485 | 0.0 | 1.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16692 | 0.16692 | 0.16692 | 0.0 | 1.29 Other | | 0.00854 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.818041971844, Press = 21.5203074844987 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 323.8 | 323.8 | 323.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 333.0735 0.10235786 0 172.27182 0.03355188 5.4740377e+09 62000 333.07252 0.095830913 0 172.26479 0.028761831 6.3874333e+09 Loop time of 14.1535 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.654 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 | 0.51791 | 0.51791 | 0.51791 | 0.0 | 3.66 Neigh | 13.097 | 13.097 | 13.097 | 0.0 | 92.53 Comm | 0.32673 | 0.32673 | 0.32673 | 0.0 | 2.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20272 | 0.20272 | 0.20272 | 0.0 | 1.43 Other | | 0.009573 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 102 ave 102 max 102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.82082245954, Press = 21.1439636204835 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 374.6 | 374.6 | 374.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 333.07252 0.095830913 0 172.26479 0.028761831 6.3874333e+09 63000 338.71761 0.050380828 0 175.13735 0.025063343 7.4524506e+09 Loop time of 15.0405 on 1 procs for 1000 steps with 4000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.487 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 | 0.4279 | 0.4279 | 0.4279 | 0.0 | 2.84 Neigh | 14.117 | 14.117 | 14.117 | 0.0 | 93.86 Comm | 0.22994 | 0.22994 | 0.22994 | 0.0 | 1.53 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.24643 | 0.24643 | 0.24643 | 0.0 | 1.64 Other | | 0.01876 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.837895095932, Press = 20.7804992337997 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 430.5 | 430.5 | 430.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 338.71761 0.050380828 0 175.13735 0.025063343 7.4524506e+09 64000 338.15127 0.01194533 0 174.80617 0.021480046 8.6915414e+09 Loop time of 19.042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.289 hours/ns, 52.515 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39843 | 0.39843 | 0.39843 | 0.0 | 2.09 Neigh | 17.978 | 17.978 | 17.978 | 0.0 | 94.41 Comm | 0.42666 | 0.42666 | 0.42666 | 0.0 | 2.24 Output | 0.016571 | 0.016571 | 0.016571 | 0.0 | 0.09 Modify | 0.19331 | 0.19331 | 0.19331 | 0.0 | 1.02 Other | | 0.0291 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.832792263796, Press = 20.4292694586988 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 500.4 | 500.4 | 500.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 338.15127 0.01194533 0 174.80617 0.021480046 8.6915414e+09 65000 334.90881 0.028210269 0 173.14636 0.018236495 1.0137754e+10 Loop time of 17.7421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.363 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 | 0.3469 | 0.3469 | 0.3469 | 0.0 | 1.96 Neigh | 16.655 | 16.655 | 16.655 | 0.0 | 93.87 Comm | 0.54237 | 0.54237 | 0.54237 | 0.0 | 3.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18869 | 0.18869 | 0.18869 | 0.0 | 1.06 Other | | 0.008842 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.842727482188, Press = 20.0896745758042 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 590.7 | 590.7 | 590.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 334.90881 0.028210269 0 173.14636 0.018236495 1.0137754e+10 66000 334.13512 0.006401338 0 172.72462 0.01561357 1.1817016e+10 Loop time of 25.3809 on 1 procs for 1000 steps with 4000 atoms Performance: 3.404 ns/day, 7.050 hours/ns, 39.400 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 | 0.48384 | 0.48384 | 0.48384 | 0.0 | 1.91 Neigh | 23.998 | 23.998 | 23.998 | 0.0 | 94.55 Comm | 0.66897 | 0.66897 | 0.66897 | 0.0 | 2.64 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 0.87 Other | | 0.009115 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.831355742033, Press = 19.7611490696313 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 680.4 | 680.4 | 680.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 334.13512 0.006401338 0 172.72462 0.01561357 1.1817016e+10 67000 334.90366 0.01633346 0 173.13183 0.013408163 1.3776873e+10 Loop time of 27.7291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.703 hours/ns, 36.063 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 | 0.412 | 0.412 | 0.412 | 0.0 | 1.49 Neigh | 26.259 | 26.259 | 26.259 | 0.0 | 94.70 Comm | 0.83618 | 0.83618 | 0.83618 | 0.0 | 3.02 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21276 | 0.21276 | 0.21276 | 0.0 | 0.77 Other | | 0.009129 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.833389154276, Press = 19.4431662311646 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 794.7 | 794.7 | 794.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 334.90366 0.01633346 0 173.13183 0.013408163 1.3776873e+10 68000 337.41204 0.01583984 0 174.42794 0.011598702 1.6061181e+10 Loop time of 30.8561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.800 ns/day, 8.571 hours/ns, 32.409 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37506 | 0.37506 | 0.37506 | 0.0 | 1.22 Neigh | 29.584 | 29.584 | 29.584 | 0.0 | 95.88 Comm | 0.69337 | 0.69337 | 0.69337 | 0.0 | 2.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17875 | 0.17875 | 0.17875 | 0.0 | 0.58 Other | | 0.02485 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.845313557726, Press = 19.1352298835056 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 925.7 | 925.7 | 925.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 337.41204 0.01583984 0 174.42794 0.011598702 1.6061181e+10 69000 325.66659 0.012924435 0 168.35367 0.009607322 1.8714376e+10 Loop time of 40.2015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.149 ns/day, 11.167 hours/ns, 24.875 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47792 | 0.47792 | 0.47792 | 0.0 | 1.19 Neigh | 38.296 | 38.296 | 38.296 | 0.0 | 95.26 Comm | 1.1906 | 1.1906 | 1.1906 | 0.0 | 2.96 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21807 | 0.21807 | 0.21807 | 0.0 | 0.54 Other | | 0.01853 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.834510362952, Press = 18.8368734667311 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1065 | 1065 | 1065 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 325.66659 0.012924435 0 168.35367 0.009607322 1.8714376e+10 70000 334.24209 0 0 172.77352 0.0084687016 2.1791115e+10 Loop time of 49.4265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.232 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %totareakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45291 | 0.45291 | 0.45291 | 0.0 | 1.24 Neigh | 34.682 | 34.682 | 34.682 | 0.0 | 95.30 Comm | 1.075 | 1.075 | 1.075 | 0.0 | 2.95 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17567 | 0.17567 | 0.17567 | 0.0 | 0.48 Other | | 0.008273 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 70 ave 70 max 70 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.974933811944, Press = 16.8562199015758 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1032 | 1032 | 1032 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 288.22311 0.057882986 0 149.04367 0.0089008553 1.7881713e+10 71000 290.9089 0.062184636 0 150.43629 0.0077077641 2.0830469e+10 Loop time of 50.9539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.154 hours/ns, 19.626 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56084 | 0.56084 | 0.56084 | 0.0 | 1.10 Neigh | 49.039 | 49.039 | 49.039 | 0.0 | 96.24 Comm | 1.0974 | 1.0974 | 1.0974 | 0.0 | 2.15 Output | 0.030482 | 0.030482 | 0.030482 | 0.0 | 0.06 Modify | 0.18319 | 0.18319 | 0.18319 | 0.0 | 0.36 Other | | 0.04301 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.94631985324, Press = 16.6013349789406 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1197 | 1197 | 1197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 290.9089 0.062184636 0 150.43629 0.0077077641 2.0830469e+10 72000 293.51472 0.059815016 0 151.7809 0.006677939 2.4278755e+10 Loop time of 38.5667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.713 hours/ns, 25.929 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3508 | 0.3508 | 0.3508 | 0.0 | 0.91 Neigh | 37.077 | 37.077 | 37.077 | 0.0 | 96.14 Comm | 0.91102 | 0.91102 | 0.91102 | 0.0 | 2.36 Output | 0.017028 | 0.017028 | 0.017028 | 0.0 | 0.04 Modify | 0.20449 | 0.20449 | 0.20449 | 0.0 | 0.53 Other | | 0.006449 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.940887334502, Press = 16.3540301518563 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1392 | 1392 | 1392 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 293.51472 0.059815016 0 151.7809 0.006677939 2.4278755e+10 73000 292.55571 0.076864314 0 151.30222 0.0056956403 2.8299674e+10 Loop time of 45.5672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.658 hours/ns, 21.946 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 | 0.48671 | 0.48671 | 0.48671 | 0.0 | 1.07 Neigh | 43.437 | 43.437 | 43.437 | 0.0 | 95.33 Comm | 1.4269 | 1.4269 | 1.4269 | 0.0 | 3.13 Output | 0.0099781 | 0.0099781 | 0.0099781 | 0.0 | 0.02 Modify | 0.18664 | 0.18664 | 0.18664 | 0.0 | 0.41 Other | | 0.01998 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.945477575363, Press = 16.1139735444765 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1619 | 1619 | 1619 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 292.55571 0.076864314 0 151.30222 0.0056956403 2.8299674e+10 74000 291.70225 0.055627022 0 150.83982 0.0048796394 3.2980291e+10 Loop time of 59.0217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.395 hours/ns, 16.943 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49959 | 0.49959 | 0.49959 | 0.0 | 0.85 Neigh | 56.878 | 56.878 | 56.878 | 0.0 | 96.37 Comm | 1.3885 | 1.3885 | 1.3885 | 0.0 | 2.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2498 | 0.2498 | 0.2498 | 0.0 | 0.42 Other | | 0.005965 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.949920166784, Press = 15.8808523790263 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1884 | 1884 | 1884 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 291.70225 0.055627022 0 150.83982 0.0048796394 3.2980291e+10 75000 295.48818 0.038437845 0 152.77963 0.0042431952 3.8424927e+10 Loop time of 60.3923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.776 hours/ns, 16.558 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47405 | 0.47405 | 0.47405 | 0.0 | 0.78 Neigh | 58.657 | 58.657 | 58.657 | 0.0 | 97.13 Comm | 1.0254 | 1.0254 | 1.0254 | 0.0 | 1.70 Output | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.00 Modify | 0.21843 | 0.21843 | 0.21843 | 0.0 | 0.36 Other | | 0.01658 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.950593447125, Press = 15.6543715428349 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2192 | 2192 | 2192 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 295.48818 0.038437845 0 152.77963 0.0042431952 3.8424927e+10 76000 299.60188 0.032259646 0 154.89986 0.0036958856 4.4778973e+10 Loop time of 63.6694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.686 hours/ns, 15.706 timesteps/s 59.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46286 | 0.46286 | 0.46286 | 0.0 | 0.73 Neigh | 61.783 | 61.783 | 61.783 | 0.0 | 97.04 Comm | 1.2451 | 1.2451 | 1.2451 | 0.0 | 1.96 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.25 Other | | 0.02161 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.968281103588, Press = 15.4342526259485 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2550 | 2550 | 2550 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 299.60188 0.032259646 0 154.89986 0.0036958856 4.4778973e+10 77000 285.63299 0.02340617 0 147.67033 0.0030205644 5.2156186e+10 Loop time of 72.7505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.208 hours/ns, 13.746 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 | 0.43439 | 0.43439 | 0.43439 | 0.0 | 0.60 Neigh | 70.637 | 70.637 | 70.637 | 0.0 | 97.10 Comm | 1.4741 | 1.4741 | 1.4741 | 0.0 | 2.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19906 | 0.19906 | 0.19906 | 0.0 | 0.27 Other | | 0.005534 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.962525570651, Press = 15.2202317058374 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2964 | 2964 | 2964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 285.63299 0.02340617 0 147.67033 0.0030205644 5.2156186e+10 78000 293.54131 0.026137331 0 151.76096 0.0026702667 6.0732823e+10 Loop time of 69.3395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.261 hours/ns, 14.422 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35798 | 0.35798 | 0.35798 | 0.0 | 0.52 Neigh | 67.423 | 67.423 | 67.423 | 0.0 | 97.24 Comm | 1.4174 | 1.4174 | 1.4174 | 0.0 | 2.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1342 | 0.1342 | 0.1342 | 0.0 | 0.19 Other | | 0.007157 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.963260154837, Press = 15.0120599349905 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3453 | 3453 | 3453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 293.54131 0.026137331 0 151.76096 0.0026702667 6.0732823e+10 79000 297.0276 0.021572462 0 153.5585 0.0023171814 7.0729208e+10 Loop time of 64.9237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.034 hours/ns, 15.403 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 | 0.28803 | 0.28803 | 0.28803 | 0.0 | 0.44 Neigh | 63.247 | 63.247 | 63.247 | 0.0 | 97.42 Comm | 1.2656 | 1.2656 | 1.2656 | 0.0 | 1.95 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.18 Other | | 0.005275 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.972573666139, Press = 14.8095014366252 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4016 | 4016 | 4016 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 297.0276 0.021572462 0 153.5585 0.0023171814 7.0729208e+10 80000 298.50426 0.026339912 0 154.32657 0.0020025341 8.2330417e+10 Loop time of 78.1675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.713 hours/ns, 12.793 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28077 | 0.28077 | 0.28077 | 0.0 | 0.36 Neigh | 75.552 | 75.552 | 75.552 | 0.0 | 96.65 Comm | 2.2139 | 2.2139 | 2.2139 | 0.0 | 2.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.15 Other | | 0.004977 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 44 ave 44 max 44 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.968172183819, Press = 14.6123325481361 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4663 | 4663 | 4663 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 298.50426 0.026339912 0 154.32657 0.0020025341 8.2330417e+10 81000 299.36536 0.021729023 0 154.76707 0.0017233024 9.5864759e+10 Loop time of 113.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.590 hours/ns, 8.793 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28603 | 0.28603 | 0.28603 | 0.0 | 0.25 Neigh | 110.87 | 110.87 | 110.87 | 0.0 | 97.49 Comm | 2.4263 | 2.4263 | 2.4263 | 0.0 | 2.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13736 | 0.13736 | 0.13736 | 0.0 | 0.12 Other | | 0.005161 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.978881959814, Press = 14.4203416690837 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5420 | 5420 | 5420 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 299.36536 0.021729023 0 154.76707 0.0017233024 9.5864759e+10 ERROR on proc 0: Failed to allocate 6472384096 bytes for array atom:binhead (../memory.cpp:64)