LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.844 | 7.844 | 7.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -346.02203 0 -184.15125 1195.8585 144579.88 1000 291.65743 -187.31229 0 -36.551261 2037.1807 202325.6 Loop time of 87.3951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.276 hours/ns, 11.442 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.562 | 86.562 | 86.562 | 0.0 | 99.05 Neigh | 0.58625 | 0.58625 | 0.58625 | 0.0 | 0.67 Comm | 0.088432 | 0.088432 | 0.088432 | 0.0 | 0.10 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.15 Other | | 0.03139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10520 ave 10520 max 10520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789134 ave 789134 max 789134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789134 Ave neighs/atom = 197.284 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.848 | 7.848 | 7.848 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 291.65743 -187.31229 0 -36.551261 2037.1807 202325.6 2000 317.09211 -141.71283 0 22.195673 965.81707 269298.72 Loop time of 69.3034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.251 hours/ns, 14.429 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.473 | 68.473 | 68.473 | 0.0 | 98.80 Neigh | 0.58349 | 0.58349 | 0.58349 | 0.0 | 0.84 Comm | 0.039428 | 0.039428 | 0.039428 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19292 | 0.19292 | 0.19292 | 0.0 | 0.28 Other | | 0.01472 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9138 ave 9138 max 9138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 581968 ave 581968 max 581968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581968 Ave neighs/atom = 145.492 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.85 | 7.85 | 7.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 317.09211 -141.71283 0 22.195673 965.81707 269298.72 3000 310.97035 -113.97206 0 46.772035 628.06372 333392.3 Loop time of 53.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.812 hours/ns, 18.754 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.37 | 51.37 | 51.37 | 0.0 | 98.78 Neigh | 0.34189 | 0.34189 | 0.34189 | 0.0 | 0.66 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 0.10 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.22585 | 0.22585 | 0.22585 | 0.0 | 0.43 Other | | 0.01539 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 495291 ave 495291 max 495291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495291 Ave neighs/atom = 123.823 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.85 | 7.85 | 7.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 254.163 -125.2481 0 6.1316318 446.15838 315839.96 4000 254.42247 -106.42399 0 25.089858 339.59491 373588.71 Loop time of 43.4007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.041 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.893 | 42.893 | 42.893 | 0.0 | 98.83 Neigh | 0.29842 | 0.29842 | 0.29842 | 0.0 | 0.69 Comm | 0.053047 | 0.053047 | 0.053047 | 0.0 | 0.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.29 Other | | 0.03016 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903 ave 7903 max 7903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 414644 ave 414644 max 414644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414644 Ave neighs/atom = 103.661 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.853 | 7.853 | 7.853 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.42247 -106.42399 0 25.089858 339.59491 373588.71 5000 253.6916 -91.064123 0 40.071937 263.56421 441309.03 Loop time of 34.8537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.682 hours/ns, 28.691 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 | 34.267 | 34.267 | 34.267 | 0.0 | 98.32 Neigh | 0.34559 | 0.34559 | 0.34559 | 0.0 | 0.99 Comm | 0.045938 | 0.045938 | 0.045938 | 0.0 | 0.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.52 Other | | 0.01413 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347903 ave 347903 max 347903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347903 Ave neighs/atom = 86.9758 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 256.423684245686, Press = 262.990544782125 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.853 | 7.853 | 7.853 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 253.6916 -91.064123 0 40.071937 263.56421 441309.03 6000 252.19898 -78.52143 0 51.843075 203.51874 518494 Loop time of 30.9264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.591 hours/ns, 32.335 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 98.34 Neigh | 0.23558 | 0.23558 | 0.23558 | 0.0 | 0.76 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.50 Other | | 0.0139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6878 ave 6878 max 6878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294460 ave 294460 max 294460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294460 Ave neighs/atom = 73.615 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.10562949242, Press = 245.294029156109 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 252.19898 -78.52143 0 51.843075 203.51874 518494 7000 254.6774 -67.353667 0 64.291965 187.29854 607128.17 Loop time of 26.64 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.400 hours/ns, 37.537 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.228 | 26.228 | 26.228 | 0.0 | 98.45 Neigh | 0.24308 | 0.24308 | 0.24308 | 0.0 | 0.91 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 0.10 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.48 Other | | 0.01401 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6347 ave 6347 max 6347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248939 ave 248939 max 248939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248939 Ave neighs/atom = 62.2347 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.106082688108, Press = 225.182159963717 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 254.6774 -67.353667 0 64.291965 187.29854 607128.17 8000 251.74783 -57.223177 0 72.908126 163.39698 708706.02 Loop time of 20.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.168 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.373 | 20.373 | 20.373 | 0.0 | 98.13 Neigh | 0.16909 | 0.16909 | 0.16909 | 0.0 | 0.81 Comm | 0.04474 | 0.04474 | 0.04474 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.78 Other | | 0.01317 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984 ave 5984 max 5984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210421 ave 210421 max 210421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210421 Ave neighs/atom = 52.6052 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.170852149385, Press = 207.266269950391 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.858 | 7.858 | 7.858 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.74783 -57.223177 0 72.908126 163.39698 708706.02 9000 249.96078 -49.997083 0 79.210476 133.1317 827774.16 Loop time of 19.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.156 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 | 18.767 | 18.767 | 18.767 | 0.0 | 97.88 Neigh | 0.20502 | 0.20502 | 0.20502 | 0.0 | 1.07 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14429 | 0.14429 | 0.14429 | 0.0 | 0.75 Other | | 0.01328 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178126 ave 178126 max 178126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178126 Ave neighs/atom = 44.5315 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.126101474717, Press = 192.570427521646 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.96078 -49.997083 0 79.210476 133.1317 827774.16 10000 253.11437 -43.029524 0 87.80816 118.97405 968300.07 Loop time of 17.2393 on 1 procs for 1000 steps with 4000 atoms Performance: 5.012 ns/day, 4.789 hours/ns, 58.007 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.831 | 16.831 | 16.831 | 0.0 | 97.63 Neigh | 0.17208 | 0.17208 | 0.17208 | 0.0 | 1.00 Comm | 0.037422 | 0.037422 | 0.037422 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18594 | 0.18594 | 0.18594 | 0.0 | 1.08 Other | | 0.01298 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152072 ave 152072 max 152072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152072 Ave neighs/atom = 38.018 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.135528457098, Press = 180.105259970988 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 253.11437 -43.029524 0 87.80816 118.97405 968300.07 11000 255.57264 -37.256212 0 94.852178 110.44259 1136830.2 Loop time of 13.1972 on 1 procs for 1000 steps with 4000 atoms Performance: 6.547 ns/day, 3.666 hours/ns, 75.774 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.85 | 12.85 | 12.85 | 0.0 | 97.37 Neigh | 0.16589 | 0.16589 | 0.16589 | 0.0 | 1.26 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13677 | 0.13677 | 0.13677 | 0.0 | 1.04 Other | | 0.01219 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128818 ave 128818 max 128818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128818 Ave neighs/atom = 32.2045 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.272264314431, Press = 169.465069805796 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 255.57264 -37.256212 0 94.852178 110.44259 1136830.2 12000 242.41763 -32.286235 0 93.022182 87.0765 1332223 Loop time of 10.6972 on 1 procs for 1000 steps with 4000 atoms Performance: 8.077 ns/day, 2.971 hours/ns, 93.482 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 97.21 Neigh | 0.13193 | 0.13193 | 0.13193 | 0.0 | 1.23 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13517 | 0.13517 | 0.13517 | 0.0 | 1.26 Other | | 0.01222 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4592 ave 4592 max 4592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110342 ave 110342 max 110342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110342 Ave neighs/atom = 27.5855 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.111108668814, Press = 159.280859807785 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.87 | 7.87 | 7.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 242.41763 -32.286235 0 93.022182 87.0765 1332223 13000 242.26825 -27.883543 0 97.347657 77.017762 1561646.8 Loop time of 9.05181 on 1 procs for 1000 steps with 4000 atoms Performance: 9.545 ns/day, 2.514 hours/ns, 110.475 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6974 | 8.6974 | 8.6974 | 0.0 | 96.09 Neigh | 0.14878 | 0.14878 | 0.14878 | 0.0 | 1.64 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 0.20 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15961 | 0.15961 | 0.15961 | 0.0 | 1.76 Other | | 0.0276 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93040 ave 93040 max 93040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93040 Ave neighs/atom = 23.26 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.935248561276, Press = 149.97589350408 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.87 | 7.87 | 7.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 242.26825 -27.883543 0 97.347657 77.017762 1561646.8 14000 255.73277 -23.536203 0 108.65496 67.186282 1834967.8 Loop time of 9.09699 on 1 procs for 1000 steps with 4000 atoms Performance: 9.498 ns/day, 2.527 hours/ns, 109.927 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7366 | 8.7366 | 8.7366 | 0.0 | 96.04 Neigh | 0.14584 | 0.14584 | 0.14584 | 0.0 | 1.60 Comm | 0.040015 | 0.040015 | 0.040015 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 1.79 Other | | 0.01201 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3986 ave 3986 max 3986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78995 ave 78995 max 78995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78995 Ave neighs/atom = 19.7488 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.902145906633, Press = 141.604414341025 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.875 | 7.875 | 7.875 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 255.73277 -23.536203 0 108.65496 67.186282 1834967.8 15000 254.12612 -20.102133 0 111.25853 59.006597 2156763.8 Loop time of 8.58632 on 1 procs for 1000 steps with 4000 atoms Performance: 10.063 ns/day, 2.385 hours/ns, 116.464 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 | 8.193 | 8.193 | 8.193 | 0.0 | 95.42 Neigh | 0.16589 | 0.16589 | 0.16589 | 0.0 | 1.93 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1812 | 0.1812 | 0.1812 | 0.0 | 2.11 Other | | 0.02785 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66973 ave 66973 max 66973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66973 Ave neighs/atom = 16.7432 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.927434794928, Press = 133.862613870167 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.88 | 7.88 | 7.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 254.12612 -20.102133 0 111.25853 59.006597 2156763.8 16000 256.9179 -17.266271 0 115.5375 51.531881 2534124.4 Loop time of 8.44816 on 1 procs for 1000 steps with 4000 atoms Performance: 10.227 ns/day, 2.347 hours/ns, 118.369 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0551 | 8.0551 | 8.0551 | 0.0 | 95.35 Neigh | 0.15048 | 0.15048 | 0.15048 | 0.0 | 1.78 Comm | 0.017264 | 0.017264 | 0.017264 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18837 | 0.18837 | 0.18837 | 0.0 | 2.23 Other | | 0.03695 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56897 ave 56897 max 56897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56897 Ave neighs/atom = 14.2242 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.883055391582, Press = 126.690321064238 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.886 | 7.886 | 7.886 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 256.9179 -17.266271 0 115.5375 51.531881 2534124.4 17000 248.75111 -14.39183 0 114.19043 44.676185 2985239.8 Loop time of 7.68372 on 1 procs for 1000 steps with 4000 atoms Performance: 11.245 ns/day, 2.134 hours/ns, 130.145 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1916 | 7.1916 | 7.1916 | 0.0 | 93.60 Neigh | 0.19096 | 0.19096 | 0.19096 | 0.0 | 2.49 Comm | 0.043131 | 0.043131 | 0.043131 | 0.0 | 0.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23083 | 0.23083 | 0.23083 | 0.0 | 3.00 Other | | 0.02717 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48136 ave 48136 max 48136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48136 Ave neighs/atom = 12.034 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.897326780821, Press = 120.150103707195 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.892 | 7.892 | 7.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 248.75111 -14.39183 0 114.19043 44.676185 2985239.8 18000 251.42746 -12.376293 0 117.58941 37.341254 3511577.3 Loop time of 4.94494 on 1 procs for 1000 steps with 4000 atoms Performance: 17.472 ns/day, 1.374 hours/ns, 202.227 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 | 4.6043 | 4.6043 | 4.6043 | 0.0 | 93.11 Neigh | 0.13137 | 0.13137 | 0.13137 | 0.0 | 2.66 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 0.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16977 | 0.16977 | 0.16977 | 0.0 | 3.43 Other | | 0.01099 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40473 ave 40473 max 40473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40473 Ave neighs/atom = 10.1182 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.785468314197, Press = 114.051351981261 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.899 | 7.899 | 7.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 251.42746 -12.376293 0 117.58941 37.341254 3511577.3 19000 252.73663 -10.348811 0 120.29362 31.904951 4136109.9 Loop time of 4.71993 on 1 procs for 1000 steps with 4000 atoms Performance: 18.305 ns/day, 1.311 hours/ns, 211.867 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 | 4.3441 | 4.3441 | 4.3441 | 0.0 | 92.04 Neigh | 0.093624 | 0.093624 | 0.093624 | 0.0 | 1.98 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24247 | 0.24247 | 0.24247 | 0.0 | 5.14 Other | | 0.02645 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2869 ave 2869 max 2869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34116 ave 34116 max 34116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34116 Ave neighs/atom = 8.529 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.763604599784, Press = 108.429233931372 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.907 | 7.907 | 7.907 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 252.73663 -10.348811 0 120.29362 31.904951 4136109.9 20000 253.33782 -8.9653197 0 121.98787 27.296984 4870739.7 Loop time of 3.29835 on 1 procs for 1000 steps with 4000 atoms Performance: 26.195 ns/day, 0.916 hours/ns, 303.182 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0148 | 3.0148 | 3.0148 | 0.0 | 91.40 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 3.11 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1577 | 0.1577 | 0.1577 | 0.0 | 4.78 Other | | 0.01052 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2688 ave 2688 max 2688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28703 ave 28703 max 28703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28703 Ave neighs/atom = 7.17575 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.776537615404, Press = 103.213198896586 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.915 | 7.915 | 7.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.33782 -8.9653197 0 121.98787 27.296984 4870739.7 21000 256.94797 -7.6479436 0 125.17137 23.834256 5736412.2 Loop time of 3.17119 on 1 procs for 1000 steps with 4000 atoms Performance: 27.245 ns/day, 0.881 hours/ns, 315.339 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8365 | 2.8365 | 2.8365 | 0.0 | 89.45 Neigh | 0.11733 | 0.11733 | 0.11733 | 0.0 | 3.70 Comm | 0.028452 | 0.028452 | 0.028452 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17742 | 0.17742 | 0.17742 | 0.0 | 5.59 Other | | 0.01148 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2573 ave 2573 max 2573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 5.998 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.805385349363, Press = 98.3800520500562 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.933 | 7.933 | 7.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 256.94797 -7.6479436 0 125.17137 23.834256 5736412.2 22000 257.37255 -6.2830781 0 126.75571 20.46093 6761129.2 Loop time of 2.18779 on 1 procs for 1000 steps with 4000 atoms Performance: 39.492 ns/day, 0.608 hours/ns, 457.083 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9349 | 1.9349 | 1.9349 | 0.0 | 88.44 Neigh | 0.094132 | 0.094132 | 0.094132 | 0.0 | 4.30 Comm | 0.011695 | 0.011695 | 0.011695 | 0.0 | 0.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13602 | 0.13602 | 0.13602 | 0.0 | 6.22 Other | | 0.01101 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2395 ave 2395 max 2395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20315 ave 20315 max 20315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20315 Ave neighs/atom = 5.07875 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.837539884856, Press = 93.9028622737159 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.943 | 7.943 | 7.943 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 257.37255 -6.2830781 0 126.75571 20.46093 6761129.2 23000 252.33685 -5.6854098 0 124.75036 17.159691 7961277.2 Loop time of 2.17444 on 1 procs for 1000 steps with 4000 atoms Performance: 39.734 ns/day, 0.604 hours/ns, 459.888 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9008 | 1.9008 | 1.9008 | 0.0 | 87.42 Neigh | 0.059613 | 0.059613 | 0.059613 | 0.0 | 2.74 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 1.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.17462 | 0.17462 | 0.17462 | 0.0 | 8.03 Other | | 0.01191 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17138 ave 17138 max 17138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17138 Ave neighs/atom = 4.2845 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.845667689598, Press = 89.7352408603319 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 252.33685 -5.6854098 0 124.75036 17.159691 7961277.2 24000 256.03227 -5.0286658 0 127.31731 14.633359 9375254.3 Loop time of 1.91277 on 1 procs for 1000 steps with 4000 atoms Performance: 45.170 ns/day, 0.531 hours/ns, 522.802 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6761 | 1.6761 | 1.6761 | 0.0 | 87.63 Neigh | 0.0598 | 0.0598 | 0.0598 | 0.0 | 3.13 Comm | 0.011476 | 0.011476 | 0.011476 | 0.0 | 0.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13793 | 0.13793 | 0.13793 | 0.0 | 7.21 Other | | 0.02742 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14529 ave 14529 max 14529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14529 Ave neighs/atom = 3.63225 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.851583118185, Press = 85.8649096151084 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.977 | 7.977 | 7.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 256.03227 -5.0286658 0 127.31731 14.633359 9375254.3 25000 254.09486 -4.3056414 0 127.03887 12.392055 11044822 Loop time of 1.85456 on 1 procs for 1000 steps with 4000 atoms Performance: 46.588 ns/day, 0.515 hours/ns, 539.212 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 | 1.6207 | 1.6207 | 1.6207 | 0.0 | 87.39 Neigh | 0.079468 | 0.079468 | 0.079468 | 0.0 | 4.28 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 7.06 Other | | 0.01206 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1977 ave 1977 max 1977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12275 ave 12275 max 12275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12275 Ave neighs/atom = 3.06875 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.852182151693, Press = 82.2659531779606 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.99 | 7.99 | 7.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.09486 -4.3056414 0 127.03887 12.392055 11044822 26000 251.86025 -3.5392831 0 126.65013 10.388281 12998878 Loop time of 1.71702 on 1 procs for 1000 steps with 4000 atoms Performance: 50.320 ns/day, 0.477 hours/ns, 582.405 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3931 | 1.3931 | 1.3931 | 0.0 | 81.13 Neigh | 0.079062 | 0.079062 | 0.079062 | 0.0 | 4.60 Comm | 0.010395 | 0.010395 | 0.010395 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22304 | 0.22304 | 0.22304 | 0.0 | 12.99 Other | | 0.01143 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1859 ave 1859 max 1859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10416 ave 10416 max 10416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10416 Ave neighs/atom = 2.604 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.850062381818, Press = 78.9089178752025 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.018 | 8.018 | 8.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 251.86025 -3.5392831 0 126.65013 10.388281 12998878 27000 251.93558 -2.967209 0 127.26114 8.9187099 15288807 Loop time of 1.33904 on 1 procs for 1000 steps with 4000 atoms Performance: 64.524 ns/day, 0.372 hours/ns, 746.804 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 | 1.0356 | 1.0356 | 1.0356 | 0.0 | 77.34 Neigh | 0.10294 | 0.10294 | 0.10294 | 0.0 | 7.69 Comm | 0.033875 | 0.033875 | 0.033875 | 0.0 | 2.53 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 10.63 Other | | 0.02429 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1745 ave 1745 max 1745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8831 Ave neighs/atom = 2.20775 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.812237399251, Press = 75.7776541829995 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.049 | 8.049 | 8.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.93558 -2.967209 0 127.26114 8.9187099 15288807 28000 252.55681 -2.7613718 0 127.7881 7.6281286 17993412 Loop time of 1.51646 on 1 procs for 1000 steps with 4000 atoms Performance: 56.975 ns/day, 0.421 hours/ns, 659.433 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 80.41 Neigh | 0.046111 | 0.046111 | 0.046111 | 0.0 | 3.04 Comm | 0.029958 | 0.029958 | 0.029958 | 0.0 | 1.98 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18776 | 0.18776 | 0.18776 | 0.0 | 12.38 Other | | 0.03329 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1639 ave 1639 max 1639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7575 ave 7575 max 7575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7575 Ave neighs/atom = 1.89375 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.820402353159, Press = 72.8583554928413 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.066 | 8.066 | 8.066 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.55681 -2.7613718 0 127.7881 7.6281286 17993412 29000 251.30579 -2.3372197 0 127.56559 6.5038981 21166139 Loop time of 1.1054 on 1 procs for 1000 steps with 4000 atoms Performance: 78.161 ns/day, 0.307 hours/ns, 904.647 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90697 | 0.90697 | 0.90697 | 0.0 | 82.05 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 4.03 Comm | 0.0082154 | 0.0082154 | 0.0082154 | 0.0 | 0.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13519 | 0.13519 | 0.13519 | 0.0 | 12.23 Other | | 0.01046 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6368 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6368 Ave neighs/atom = 1.592 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.826431661403, Press = 70.1292746507471 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.103 | 8.103 | 8.103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 251.30579 -2.3372197 0 127.56559 6.5038981 21166139 30000 255.13454 -2.103891 0 129.77804 5.6735024 24889172 Loop time of 0.910046 on 1 procs for 1000 steps with 4000 atoms Performance: 94.940 ns/day, 0.253 hours/ns, 1098.846 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70119 | 0.70119 | 0.70119 | 0.0 | 77.05 Neigh | 0.072605 | 0.072605 | 0.072605 | 0.0 | 7.98 Comm | 0.0080016 | 0.0080016 | 0.0080016 | 0.0 | 0.88 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11805 | 0.11805 | 0.11805 | 0.0 | 12.97 Other | | 0.01018 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5454 Ave neighs/atom = 1.3635 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.844362287739, Press = 67.5757264108391 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.143 | 8.143 | 8.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 255.13454 -2.103891 0 129.77804 5.6735024 24889172 31000 257.24044 -1.6171354 0 131.35336 4.821473 29253122 Loop time of 1.30117 on 1 procs for 1000 steps with 4000 atoms Performance: 66.402 ns/day, 0.361 hours/ns, 768.541 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99746 | 0.99746 | 0.99746 | 0.0 | 76.66 Neigh | 0.088508 | 0.088508 | 0.088508 | 0.0 | 6.80 Comm | 0.0084126 | 0.0084126 | 0.0084126 | 0.0 | 0.65 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.19496 | 0.19496 | 0.19496 | 0.0 | 14.98 Other | | 0.01181 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4596 ave 4596 max 4596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4596 Ave neighs/atom = 1.149 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.845986138919, Press = 65.1832701260325 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.187 | 8.187 | 8.187 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 257.24044 -1.6171354 0 131.35336 4.821473 29253122 32000 258.74007 -1.3309538 0 132.41472 4.1278358 34395023 Loop time of 0.657554 on 1 procs for 1000 steps with 4000 atoms Performance: 131.396 ns/day, 0.183 hours/ns, 1520.788 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4852 | 0.4852 | 0.4852 | 0.0 | 73.79 Neigh | 0.044578 | 0.044578 | 0.044578 | 0.0 | 6.78 Comm | 0.0077207 | 0.0077207 | 0.0077207 | 0.0 | 1.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10944 | 0.10944 | 0.10944 | 0.0 | 16.64 Other | | 0.0106 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1273 ave 1273 max 1273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3849 Ave neighs/atom = 0.96225 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.870850532678, Press = 62.9401093433081 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.236 | 8.236 | 8.236 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 258.74007 -1.3309538 0 132.41472 4.1278358 34395023 33000 250.74924 -0.97097328 0 128.64415 3.4116122 40417304 Loop time of 1.00226 on 1 procs for 1000 steps with 4000 atoms Performance: 86.205 ns/day, 0.278 hours/ns, 997.746 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 | 0.72441 | 0.72441 | 0.72441 | 0.0 | 72.28 Neigh | 0.087496 | 0.087496 | 0.087496 | 0.0 | 8.73 Comm | 0.0074961 | 0.0074961 | 0.0074961 | 0.0 | 0.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15715 | 0.15715 | 0.15715 | 0.0 | 15.68 Other | | 0.02568 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3263 ave 3263 max 3263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3263 Ave neighs/atom = 0.81575 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.883841408045, Press = 60.8330237544312 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.316 | 8.316 | 8.316 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 250.74924 -0.97097328 0 128.64415 3.4116122 40417304 34000 249.93873 -0.91879476 0 128.27736 2.9017487 47466029 Loop time of 1.24603 on 1 procs for 1000 steps with 4000 atoms Performance: 69.340 ns/day, 0.346 hours/ns, 802.550 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86286 | 0.86286 | 0.86286 | 0.0 | 69.25 Neigh | 0.10625 | 0.10625 | 0.10625 | 0.0 | 8.53 Comm | 0.0078533 | 0.0078533 | 0.0078533 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.229 | 0.229 | 0.229 | 0.0 | 18.38 Other | | 0.04004 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1136 ave 1136 max 1136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2774 ave 2774 max 2774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2774 Ave neighs/atom = 0.6935 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.883440460658, Press = 58.8515912998394 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.376 | 8.376 | 8.376 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 249.93873 -0.91879476 0 128.27736 2.9017487 47466029 35000 251.07652 -0.97815117 0 128.80614 2.4849453 55715940 Loop time of 1.21559 on 1 procs for 1000 steps with 4000 atoms Performance: 71.076 ns/day, 0.338 hours/ns, 822.644 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78251 | 0.78251 | 0.78251 | 0.0 | 64.37 Neigh | 0.11342 | 0.11342 | 0.11342 | 0.0 | 9.33 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 1.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2883 | 0.2883 | 0.2883 | 0.0 | 23.72 Other | | 0.01122 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2352 Ave neighs/atom = 0.588 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.869322032271, Press = 56.986098078874 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.474 | 8.474 | 8.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 251.07652 -0.97815117 0 128.80614 2.4849453 55715940 36000 252.8749 -0.82321274 0 129.89068 2.1261319 65390315 Loop time of 1.1678 on 1 procs for 1000 steps with 4000 atoms Performance: 73.985 ns/day, 0.324 hours/ns, 856.309 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 | 0.63882 | 0.63882 | 0.63882 | 0.0 | 54.70 Neigh | 0.15523 | 0.15523 | 0.15523 | 0.0 | 13.29 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 2.08 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.32365 | 0.32365 | 0.32365 | 0.0 | 27.71 Other | | 0.02582 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1012 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2021 ave 2021 max 2021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2021 Ave neighs/atom = 0.50525 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.870994737669, Press = 55.22786605088 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.546 | 8.546 | 8.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.8749 -0.82321274 0 129.89068 2.1261319 65390315 37000 250.5302 -0.68511858 0 128.81678 1.7996615 76753353 Loop time of 0.785567 on 1 procs for 1000 steps with 4000 atoms Performance: 109.984 ns/day, 0.218 hours/ns, 1272.966 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48507 | 0.48507 | 0.48507 | 0.0 | 61.75 Neigh | 0.1049 | 0.1049 | 0.1049 | 0.0 | 13.35 Comm | 0.0081275 | 0.0081275 | 0.0081275 | 0.0 | 1.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16312 | 0.16312 | 0.16312 | 0.0 | 20.77 Other | | 0.02431 | | | 3.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 948 ave 948 max 948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1697 ave 1697 max 1697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1697 Ave neighs/atom = 0.42425 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.902907720834, Press = 53.5687650342352 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.664 | 8.664 | 8.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 250.5302 -0.68511858 0 128.81678 1.7996615 76753353 38000 253.68459 -0.55445708 0 130.57798 1.544222 90025223 Loop time of 1.07113 on 1 procs for 1000 steps with 4000 atoms Performance: 80.663 ns/day, 0.298 hours/ns, 933.596 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 | 0.65076 | 0.65076 | 0.65076 | 0.0 | 60.76 Neigh | 0.1057 | 0.1057 | 0.1057 | 0.0 | 9.87 Comm | 0.007715 | 0.007715 | 0.007715 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27824 | 0.27824 | 0.27824 | 0.0 | 25.98 Other | | 0.02869 | | | 2.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1451 ave 1451 max 1451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1451 Ave neighs/atom = 0.36275 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.912301500004, Press = 52.0010008102548 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.794 | 8.794 | 8.794 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 253.68459 -0.55445708 0 130.57798 1.544222 90025223 39000 255.14755 -0.38253566 0 131.50612 1.3394496 1.0558025e+08 Loop time of 0.980458 on 1 procs for 1000 steps with 4000 atoms Performance: 88.122 ns/day, 0.272 hours/ns, 1019.931 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 | 0.45611 | 0.45611 | 0.45611 | 0.0 | 46.52 Neigh | 0.19306 | 0.19306 | 0.19306 | 0.0 | 19.69 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 1.95 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2671 | 0.2671 | 0.2671 | 0.0 | 27.24 Other | | 0.045 | | | 4.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1256 ave 1256 max 1256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1256 Ave neighs/atom = 0.314 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.916821677397, Press = 50.5180163421147 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.936 | 8.936 | 8.936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 255.14755 -0.38253566 0 131.50612 1.3394496 1.0558025e+08 40000 251.57879 -0.37541202 0 129.66851 1.122078 1.2378086e+08 Loop time of 0.530059 on 1 procs for 1000 steps with 4000 atoms Performance: 163.001 ns/day, 0.147 hours/ns, 1886.582 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 | 0.2849 | 0.2849 | 0.2849 | 0.0 | 53.75 Neigh | 0.071049 | 0.071049 | 0.071049 | 0.0 | 13.40 Comm | 0.006969 | 0.006969 | 0.006969 | 0.0 | 1.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.15604 | 0.15604 | 0.15604 | 0.0 | 29.44 Other | | 0.01106 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1058 Ave neighs/atom = 0.2645 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 252.909589186639, Press = 49.1134923338088 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.148 | 9.148 | 9.148 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 251.57879 -0.37541202 0 129.66851 1.122078 1.2378086e+08 41000 253.10492 -0.33064651 0 130.50215 0.96084674 1.4502789e+08 Loop time of 0.709005 on 1 procs for 1000 steps with 4000 atoms Performance: 121.861 ns/day, 0.197 hours/ns, 1410.428 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38111 | 0.38111 | 0.38111 | 0.0 | 53.75 Neigh | 0.097221 | 0.097221 | 0.097221 | 0.0 | 13.71 Comm | 0.0064549 | 0.0064549 | 0.0064549 | 0.0 | 0.91 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20228 | 0.20228 | 0.20228 | 0.0 | 28.53 Other | | 0.02192 | | | 3.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 755 ave 755 max 755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906 Ave neighs/atom = 0.2265 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.886212685034, Press = 47.7817422469736 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.324 | 9.324 | 9.324 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 253.10492 -0.33064651 0 130.50215 0.96084674 1.4502789e+08 42000 248.36424 -0.35006172 0 128.03223 0.80481323 1.6997375e+08 Loop time of 0.905386 on 1 procs for 1000 steps with 4000 atoms Performance: 95.429 ns/day, 0.251 hours/ns, 1104.501 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 | 0.4275 | 0.4275 | 0.4275 | 0.0 | 47.22 Neigh | 0.15178 | 0.15178 | 0.15178 | 0.0 | 16.76 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 2.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28138 | 0.28138 | 0.28138 | 0.0 | 31.08 Other | | 0.02237 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776 Ave neighs/atom = 0.194 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 252.899575213654, Press = 46.5177977656478 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.581 | 9.581 | 9.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 248.36424 -0.35006172 0 128.03223 0.80481323 1.6997375e+08 43000 249.917 -0.21536291 0 128.96956 0.69133936 1.9906073e+08 Loop time of 0.915323 on 1 procs for 1000 steps with 4000 atoms Performance: 94.393 ns/day, 0.254 hours/ns, 1092.510 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48551 | 0.48551 | 0.48551 | 0.0 | 53.04 Neigh | 0.20315 | 0.20315 | 0.20315 | 0.0 | 22.19 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 2.05 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.19817 | 0.19817 | 0.19817 | 0.0 | 21.65 Other | | 0.00971 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649 ave 649 max 649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649 Ave neighs/atom = 0.16225 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 252.896118591008, Press = 45.3167492976316 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.867 | 9.867 | 9.867 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 249.917 -0.21536291 0 128.96956 0.69133936 1.9906073e+08 44000 253.47353 -0.22238517 0 130.80095 0.60064451 2.3306691e+08 Loop time of 0.958864 on 1 procs for 1000 steps with 4000 atoms Performance: 90.107 ns/day, 0.266 hours/ns, 1042.901 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47256 | 0.47256 | 0.47256 | 0.0 | 49.28 Neigh | 0.2279 | 0.2279 | 0.2279 | 0.0 | 23.77 Comm | 0.0068309 | 0.0068309 | 0.0068309 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24106 | 0.24106 | 0.24106 | 0.0 | 25.14 Other | | 0.01049 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567 ave 567 max 567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567 Ave neighs/atom = 0.14175 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 252.895424298335, Press = 44.1743036167928 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.47353 -0.22238517 0 130.80095 0.60064451 2.3306691e+08 45000 251.07763 -0.20715471 0 129.57772 0.50782268 2.7298791e+08 Loop time of 0.920221 on 1 procs for 1000 steps with 4000 atoms Performance: 93.890 ns/day, 0.256 hours/ns, 1086.695 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 | 0.4212 | 0.4212 | 0.4212 | 0.0 | 45.77 Neigh | 0.17531 | 0.17531 | 0.17531 | 0.0 | 19.05 Comm | 0.0065246 | 0.0065246 | 0.0065246 | 0.0 | 0.71 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2796 | 0.2796 | 0.2796 | 0.0 | 30.38 Other | | 0.03756 | | | 4.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476 Ave neighs/atom = 0.119 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.911040877632, Press = 43.0865442194902 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 251.07763 -0.20715471 0 129.57772 0.50782268 2.7298791e+08 46000 252.92506 -0.1446241 0 130.5952 0.43634338 3.1958741e+08 Loop time of 0.962419 on 1 procs for 1000 steps with 4000 atoms Performance: 89.774 ns/day, 0.267 hours/ns, 1039.048 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 | 0.41649 | 0.41649 | 0.41649 | 0.0 | 43.28 Neigh | 0.24655 | 0.24655 | 0.24655 | 0.0 | 25.62 Comm | 0.0067737 | 0.0067737 | 0.0067737 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28338 | 0.28338 | 0.28338 | 0.0 | 29.44 Other | | 0.009195 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 627 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 427 ave 427 max 427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427 Ave neighs/atom = 0.10675 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 252.923816040754, Press = 42.0497358098076 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 252.92506 -0.1446241 0 130.5952 0.43634338 3.1958741e+08 47000 256.31641 -0.018619329 0 132.47423 0.37976121 3.7398012e+08 Loop time of 0.921455 on 1 procs for 1000 steps with 4000 atoms Performance: 93.765 ns/day, 0.256 hours/ns, 1085.240 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 | 0.35443 | 0.35443 | 0.35443 | 0.0 | 38.46 Neigh | 0.29437 | 0.29437 | 0.29437 | 0.0 | 31.95 Comm | 0.0063908 | 0.0063908 | 0.0063908 | 0.0 | 0.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.247 | 0.247 | 0.247 | 0.0 | 26.81 Other | | 0.01924 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349 ave 349 max 349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349 Ave neighs/atom = 0.08725 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 252.926675902954, Press = 41.0605319823611 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.43 | 11.43 | 11.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 256.31641 -0.018619329 0 132.47423 0.37976121 3.7398012e+08 48000 252.3869 -0.093919154 0 130.36773 0.31869386 4.3757589e+08 Loop time of 0.59305 on 1 procs for 1000 steps with 4000 atoms Performance: 145.688 ns/day, 0.165 hours/ns, 1686.198 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23819 | 0.23819 | 0.23819 | 0.0 | 40.16 Neigh | 0.19908 | 0.19908 | 0.19908 | 0.0 | 33.57 Comm | 0.0059235 | 0.0059235 | 0.0059235 | 0.0 | 1.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14117 | 0.14117 | 0.14117 | 0.0 | 23.80 Other | | 0.008659 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 563 ave 563 max 563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292 Ave neighs/atom = 0.073 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.924239081342, Press = 40.1158649496131 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.13 | 12.13 | 12.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.3869 -0.093919154 0 130.36773 0.31869386 4.3757589e+08 49000 250.40649 -0.093454234 0 129.34449 0.26980958 5.1193835e+08 Loop time of 0.936571 on 1 procs for 1000 steps with 4000 atoms Performance: 92.251 ns/day, 0.260 hours/ns, 1067.725 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 | 0.37817 | 0.37817 | 0.37817 | 0.0 | 40.38 Neigh | 0.35438 | 0.35438 | 0.35438 | 0.0 | 37.84 Comm | 0.0070901 | 0.0070901 | 0.0070901 | 0.0 | 0.76 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18856 | 0.18856 | 0.18856 | 0.0 | 20.13 Other | | 0.008345 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260 Ave neighs/atom = 0.065 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 252.941271780956, Press = 39.2129165120323 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.78 | 12.78 | 12.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 250.40649 -0.093454234 0 129.34449 0.26980958 5.1193835e+08 50000 251.26534 -0.064542507 0 129.81736 0.23193467 5.9847774e+08 Loop time of 0.641881 on 1 procs for 1000 steps with 4000 atoms Performance: 134.604 ns/day, 0.178 hours/ns, 1557.921 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23491 | 0.23491 | 0.23491 | 0.0 | 36.60 Neigh | 0.27202 | 0.27202 | 0.27202 | 0.0 | 42.38 Comm | 0.0099316 | 0.0099316 | 0.0099316 | 0.0 | 1.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11533 | 0.11533 | 0.11533 | 0.0 | 17.97 Other | | 0.009659 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235 ave 235 max 235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235 Ave neighs/atom = 0.05875 Neighbor list builds = 74 Dangerous builds = 0 flag: Temp = 252.92925029888, Press = 38.3490354496202 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 251.26534 -0.064542507 0 129.81736 0.23193467 5.9847774e+08 51000 252.95059 -0.056884345 0 130.69614 0.19937958 6.9963867e+08 Loop time of 0.895885 on 1 procs for 1000 steps with 4000 atoms Performance: 96.441 ns/day, 0.249 hours/ns, 1116.215 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31264 | 0.31264 | 0.31264 | 0.0 | 34.90 Neigh | 0.38621 | 0.38621 | 0.38621 | 0.0 | 43.11 Comm | 0.0055919 | 0.0055919 | 0.0055919 | 0.0 | 0.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 18.74 Other | | 0.02353 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 485 ave 485 max 485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211 ave 211 max 211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211 Ave neighs/atom = 0.05275 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.92941274382, Press = 37.5218519489502 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.43 | 14.43 | 14.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 252.95059 -0.056884345 0 130.69614 0.19937958 6.9963867e+08 52000 254.59792 -0.07484401 0 131.52971 0.17176633 8.1788151e+08 Loop time of 0.983839 on 1 procs for 1000 steps with 4000 atoms Performance: 87.819 ns/day, 0.273 hours/ns, 1016.426 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24444 | 0.24444 | 0.24444 | 0.0 | 24.85 Neigh | 0.48169 | 0.48169 | 0.48169 | 0.0 | 48.96 Comm | 0.0063212 | 0.0063212 | 0.0063212 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24231 | 0.24231 | 0.24231 | 0.0 | 24.63 Other | | 0.009056 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175 ave 175 max 175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175 Ave neighs/atom = 0.04375 Neighbor list builds = 82 Dangerous builds = 0 flag: Temp = 252.934644222849, Press = 36.7291356024667 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.47 | 15.47 | 15.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 254.59792 -0.07484401 0 131.52971 0.17176633 8.1788151e+08 53000 245.81853 -0.023337283 0 127.04304 0.14190539 9.5594557e+08 Loop time of 0.787872 on 1 procs for 1000 steps with 4000 atoms Performance: 109.662 ns/day, 0.219 hours/ns, 1269.242 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17984 | 0.17984 | 0.17984 | 0.0 | 22.83 Neigh | 0.44004 | 0.44004 | 0.44004 | 0.0 | 55.85 Comm | 0.0060363 | 0.0060363 | 0.0060363 | 0.0 | 0.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 19.46 Other | | 0.00863 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 444 ave 444 max 444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155 Ave neighs/atom = 0.03875 Neighbor list builds = 84 Dangerous builds = 0 flag: Temp = 252.945597976241, Press = 35.9688264437797 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.81 | 16.81 | 16.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 245.81853 -0.023337283 0 127.04304 0.14190539 9.5594557e+08 54000 253.25216 -0.02737842 0 130.88153 0.12529216 1.1165396e+09 Loop time of 1.45637 on 1 procs for 1000 steps with 4000 atoms Performance: 59.326 ns/day, 0.405 hours/ns, 686.640 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32288 | 0.32288 | 0.32288 | 0.0 | 22.17 Neigh | 0.9107 | 0.9107 | 0.9107 | 0.0 | 62.53 Comm | 0.0063491 | 0.0063491 | 0.0063491 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19196 | 0.19196 | 0.19196 | 0.0 | 13.18 Other | | 0.02445 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131 ave 131 max 131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131 Ave neighs/atom = 0.03275 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.937515615457, Press = 35.2390145779094 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.08 | 18.08 | 18.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 253.25216 -0.02737842 0 130.88153 0.12529216 1.1165396e+09 55000 254.13928 -0.019699754 0 131.34777 0.10753913 1.3042606e+09 Loop time of 0.880951 on 1 procs for 1000 steps with 4000 atoms Performance: 98.076 ns/day, 0.245 hours/ns, 1135.137 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19685 | 0.19685 | 0.19685 | 0.0 | 22.35 Neigh | 0.52148 | 0.52148 | 0.52148 | 0.0 | 59.20 Comm | 0.0064099 | 0.0064099 | 0.0064099 | 0.0 | 0.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 16.80 Other | | 0.008217 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 388 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109 ave 109 max 109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109 Ave neighs/atom = 0.02725 Neighbor list builds = 92 Dangerous builds = 21 flag: Temp = 252.938170090678, Press = 34.5379523258257 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.71 | 19.71 | 19.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 254.13928 -0.019699754 0 131.34777 0.10753913 1.3042606e+09 56000 257.18963 -0.024582331 0 132.91965 0.093161962 1.5234901e+09 Loop time of 0.882214 on 1 procs for 1000 steps with 4000 atoms Performance: 97.935 ns/day, 0.245 hours/ns, 1133.512 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19652 | 0.19652 | 0.19652 | 0.0 | 22.28 Neigh | 0.54554 | 0.54554 | 0.54554 | 0.0 | 61.84 Comm | 0.0061862 | 0.0061862 | 0.0061862 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 14.46 Other | | 0.006376 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 370 ave 370 max 370 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 = 99 Dangerous builds = 94 flag: Temp = 252.950727731485, Press = 33.8640069200972 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.77 | 21.77 | 21.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 257.18963 -0.024582331 0 132.91965 0.093161962 1.5234901e+09 57000 246.53421 -0.035379438 0 127.40095 0.07652255 1.7786503e+09 Loop time of 1.57327 on 1 procs for 1000 steps with 4000 atoms Performance: 54.918 ns/day, 0.437 hours/ns, 635.620 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22568 | 0.22568 | 0.22568 | 0.0 | 14.34 Neigh | 1.1818 | 1.1818 | 1.1818 | 0.0 | 75.12 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 9.38 Other | | 0.007125 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 337 ave 337 max 337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78 Ave neighs/atom = 0.0195 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.942615105001, Press = 33.215652479421 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.06 | 24.06 | 24.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 246.53421 -0.035379438 0 127.40095 0.07652255 1.7786503e+09 58000 253.04453 -0.025711559 0 130.77587 0.067293849 2.0752786e+09 Loop time of 1.33774 on 1 procs for 1000 steps with 4000 atoms Performance: 64.587 ns/day, 0.372 hours/ns, 747.529 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 | 0.15994 | 0.15994 | 0.15994 | 0.0 | 11.96 Neigh | 0.91182 | 0.91182 | 0.91182 | 0.0 | 68.16 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 2.00 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23239 | 0.23239 | 0.23239 | 0.0 | 17.37 Other | | 0.006849 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 316 ave 316 max 316 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 = 100 Dangerous builds = 100 flag: Temp = 252.929098531695, Press = 32.5914876722743 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.58 | 26.58 | 26.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 253.04453 -0.025711559 0 130.77587 0.067293849 2.0752786e+09 59000 253.7091 -0.016954187 0 131.12815 0.057816077 2.4222818e+09 Loop time of 1.63898 on 1 procs for 1000 steps with 4000 atoms Performance: 52.716 ns/day, 0.455 hours/ns, 610.137 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25037 | 0.25037 | 0.25037 | 0.0 | 15.28 Neigh | 1.1928 | 1.1928 | 1.1928 | 0.0 | 72.78 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 0.98 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17355 | 0.17355 | 0.17355 | 0.0 | 10.59 Other | | 0.006234 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 309 ave 309 max 309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49 ave 49 max 49 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49 Ave neighs/atom = 0.01225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.931865479545, Press = 31.9902095692109 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.72 | 29.72 | 29.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 253.7091 -0.016954187 0 131.12815 0.057816077 2.4222818e+09 60000 256.19499 -0.023388783 0 132.4067 0.050008167 2.8274558e+09 Loop time of 1.58298 on 1 procs for 1000 steps with 4000 atoms Performance: 54.581 ns/day, 0.440 hours/ns, 631.721 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 | 0.19402 | 0.19402 | 0.19402 | 0.0 | 12.26 Neigh | 1.2126 | 1.2126 | 1.2126 | 0.0 | 76.60 Comm | 0.019417 | 0.019417 | 0.019417 | 0.0 | 1.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 9.49 Other | | 0.006759 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39 ave 39 max 39 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39 Ave neighs/atom = 0.00975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.949291840599, Press = 31.410597375513 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 33.19 | 33.19 | 33.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 256.19499 -0.023388783 0 132.4067 0.050008167 2.8274558e+09 61000 257.70104 -0.01664712 0 133.19194 0.043123942 3.2985844e+09 Loop time of 2.29739 on 1 procs for 1000 steps with 4000 atoms Performance: 37.608 ns/day, 0.638 hours/ns, 435.277 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30059 | 0.30059 | 0.30059 | 0.0 | 13.08 Neigh | 1.7837 | 1.7837 | 1.7837 | 0.0 | 77.64 Comm | 0.02014 | 0.02014 | 0.02014 | 0.0 | 0.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18589 | 0.18589 | 0.18589 | 0.0 | 8.09 Other | | 0.007065 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 266 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 0.00925 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.948297139203, Press = 30.8515092816686 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.45 | 37.45 | 37.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 257.70104 -0.01664712 0 133.19194 0.043123942 3.2985844e+09 62000 251.01201 -0.0088470965 0 129.7421 0.036011758 3.8477871e+09 Loop time of 2.65111 on 1 procs for 1000 steps with 4000 atoms Performance: 32.590 ns/day, 0.736 hours/ns, 377.201 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31896 | 0.31896 | 0.31896 | 0.0 | 12.03 Neigh | 2.0158 | 2.0158 | 2.0158 | 0.0 | 76.04 Comm | 0.020948 | 0.020948 | 0.020948 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27496 | 0.27496 | 0.27496 | 0.0 | 10.37 Other | | 0.02041 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 252 ave 252 max 252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 0.0065 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.948065592768, Press = 30.3118894558277 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.17 | 42.17 | 42.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 251.01201 -0.0088470965 0 129.7421 0.036011758 3.8477871e+09 63000 251.71235 -0.0010678806 0 130.1119 0.030957978 4.4890565e+09 Loop time of 1.90735 on 1 procs for 1000 steps with 4000 atoms Performance: 45.299 ns/day, 0.530 hours/ns, 524.288 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14788 | 0.14788 | 0.14788 | 0.0 | 7.75 Neigh | 1.6173 | 1.6173 | 1.6173 | 0.0 | 84.80 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 0.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11656 | 0.11656 | 0.11656 | 0.0 | 6.11 Other | | 0.008082 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 233 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22 ave 22 max 22 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22 Ave neighs/atom = 0.0055 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.96351501165, Press = 29.7907510007351 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 47.36 | 47.36 | 47.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 251.71235 -0.0010678806 0 130.1119 0.030957978 4.4890565e+09 64000 252.57707 -0.000386633 0 130.55956 0.026643385 5.2340165e+09 Loop time of 2.18636 on 1 procs for 1000 steps with 4000 atoms Performance: 39.518 ns/day, 0.607 hours/ns, 457.382 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13929 | 0.13929 | 0.13929 | 0.0 | 6.37 Neigh | 1.7946 | 1.7946 | 1.7946 | 0.0 | 82.08 Comm | 0.067981 | 0.067981 | 0.067981 | 0.0 | 3.11 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17699 | 0.17699 | 0.17699 | 0.0 | 8.10 Other | | 0.007466 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 224 ave 224 max 224 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 = 252.964749618997, Press = 29.2871653248186 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 54.86 | 54.86 | 54.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 252.57707 -0.000386633 0 130.55956 0.026643385 5.2340165e+09 65000 253.40845 -0.0002348335 0 130.98946 0.022927306 6.1023894e+09 Loop time of 2.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 34.716 ns/day, 0.691 hours/ns, 401.801 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 | 0.18085 | 0.18085 | 0.18085 | 0.0 | 7.27 Neigh | 2.0737 | 2.0737 | 2.0737 | 0.0 | 83.32 Comm | 0.031139 | 0.031139 | 0.031139 | 0.0 | 1.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19528 | 0.19528 | 0.19528 | 0.0 | 7.85 Other | | 0.007769 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 215 ave 215 max 215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.969434119488, Press = 28.8002699786686 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 61.24 | 61.24 | 61.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 253.40845 -0.0002348335 0 130.98946 0.022927306 6.1023894e+09 66000 256.04444 -0.00022836874 0 132.35204 0.019874746 7.1128855e+09 Loop time of 2.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 32.957 ns/day, 0.728 hours/ns, 381.446 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21721 | 0.21721 | 0.21721 | 0.0 | 8.29 Neigh | 2.1771 | 2.1771 | 2.1771 | 0.0 | 83.04 Comm | 0.052709 | 0.052709 | 0.052709 | 0.0 | 2.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16707 | 0.16707 | 0.16707 | 0.0 | 6.37 Other | | 0.007516 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.969578937156, Press = 28.3292543050679 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 71.84 | 71.84 | 71.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 256.04444 -0.00022836874 0 132.35204 0.019874746 7.1128855e+09 67000 249.15147 -0.000902116 0 128.78831 0.01659247 8.2904465e+09 Loop time of 3.25308 on 1 procs for 1000 steps with 4000 atoms Performance: 26.559 ns/day, 0.904 hours/ns, 307.401 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2061 | 0.2061 | 0.2061 | 0.0 | 6.34 Neigh | 2.7892 | 2.7892 | 2.7892 | 0.0 | 85.74 Comm | 0.03702 | 0.03702 | 0.03702 | 0.0 | 1.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17796 | 0.17796 | 0.17796 | 0.0 | 5.47 Other | | 0.04277 | | | 1.31 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: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.970063663672, Press = 27.8733597230969 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 82.09 | 82.09 | 82.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 249.15147 -0.000902116 0 128.78831 0.01659247 8.2904465e+09 68000 254.70402 -0.0016952926 0 131.65769 0.014555887 9.6608398e+09 Loop time of 3.87771 on 1 procs for 1000 steps with 4000 atoms Performance: 22.281 ns/day, 1.077 hours/ns, 257.884 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1975 | 0.1975 | 0.1975 | 0.0 | 5.09 Neigh | 3.4621 | 3.4621 | 3.4621 | 0.0 | 89.28 Comm | 0.040973 | 0.040973 | 0.040973 | 0.0 | 1.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16957 | 0.16957 | 0.16957 | 0.0 | 4.37 Other | | 0.007531 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 178 ave 178 max 178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.97600683172, Press = 27.4318744269867 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 91.58 | 91.58 | 91.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 254.70402 -0.0016952926 0 131.65769 0.014555887 9.6608398e+09 69000 251.42478 -0.0027627941 0 129.96155 0.012335097 1.1253121e+10 Loop time of 3.91287 on 1 procs for 1000 steps with 4000 atoms Performance: 22.081 ns/day, 1.087 hours/ns, 255.567 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18127 | 0.18127 | 0.18127 | 0.0 | 4.63 Neigh | 3.4696 | 3.4696 | 3.4696 | 0.0 | 88.67 Comm | 0.093557 | 0.093557 | 0.093557 | 0.0 | 2.39 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15999 | 0.15999 | 0.15999 | 0.0 | 4.09 Other | | 0.008483 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 165 ave 165 max 165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.968994297913, Press = 27.0041287870408 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 107.8 | 107.8 | 107.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 251.42478 -0.0027627941 0 129.96155 0.012335097 1.1253121e+10 70000 252.99187 -0.0079895839 0 130.76637 0.010655455 1.3106987e+10 Loop time of 4.15527 on 1 procs for 1000 steps with 4000 atoms Performance: 20.793 ns/day, 1.154 hours/ns, 240.658 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14049 | 0.14049 | 0.14049 | 0.0 | 3.38 Neigh | 3.7453 | 3.7453 | 3.7453 | 0.0 | 90.13 Comm | 0.11921 | 0.11921 | 0.11921 | 0.0 | 2.87 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14302 | 0.14302 | 0.14302 | 0.0 | 3.44 Other | | 0.007179 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 157 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.963666499153, Press = 26.5894953528279 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 121.5 | 121.5 | 121.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 252.99187 -0.0079895839 0 130.76637 0.010655455 1.3106987e+10 71000 254.34314 -0.0012777378 0 131.47157 0.0091975579 1.5267551e+10 Loop time of 4.91899 on 1 procs for 1000 steps with 4000 atoms Performance: 17.565 ns/day, 1.366 hours/ns, 203.294 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20705 | 0.20705 | 0.20705 | 0.0 | 4.21 Neigh | 4.4786 | 4.4786 | 4.4786 | 0.0 | 91.05 Comm | 0.071044 | 0.071044 | 0.071044 | 0.0 | 1.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 3.13 Other | | 0.008403 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 149 ave 149 max 149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.970749657478, Press = 26.1873834170183 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 140 | 140 | 140 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 254.34314 -0.0012777378 0 131.47157 0.0091975579 1.5267551e+10 72000 243.59982 -0.00070530133 0 125.9188 0.0075673376 1.7773016e+10 Loop time of 5.19915 on 1 procs for 1000 steps with 4000 atoms Performance: 16.618 ns/day, 1.444 hours/ns, 192.339 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18257 | 0.18257 | 0.18257 | 0.0 | 3.51 Neigh | 4.7551 | 4.7551 | 4.7551 | 0.0 | 91.46 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 2.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13171 | 0.13171 | 0.13171 | 0.0 | 2.53 Other | | 0.007495 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 138 ave 138 max 138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.95445170322, Press = 25.7972353332495 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 161.8 | 161.8 | 161.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 243.59982 -0.00070530133 0 125.9188 0.0075673376 1.7773016e+10 73000 251.60889 -0.00020542693 0 130.05928 0.0067159932 2.0684661e+10 Loop time of 7.89434 on 1 procs for 1000 steps with 4000 atoms Performance: 10.945 ns/day, 2.193 hours/ns, 126.673 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30242 | 0.30242 | 0.30242 | 0.0 | 3.83 Neigh | 7.1055 | 7.1055 | 7.1055 | 0.0 | 90.01 Comm | 0.20438 | 0.20438 | 0.20438 | 0.0 | 2.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26105 | 0.26105 | 0.26105 | 0.0 | 3.31 Other | | 0.02095 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 126 ave 126 max 126 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 = 252.943406366967, Press = 25.4185280100764 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 188.8 | 188.8 | 188.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 251.60889 -0.00020542693 0 130.05928 0.0067159932 2.0684661e+10 74000 253.10709 -9.0243706e-05 0 130.83383 0.0058039278 2.4077756e+10 Loop time of 8.93859 on 1 procs for 1000 steps with 4000 atoms Performance: 9.666 ns/day, 2.483 hours/ns, 111.874 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27685 | 0.27685 | 0.27685 | 0.0 | 3.10 Neigh | 8.1463 | 8.1463 | 8.1463 | 0.0 | 91.14 Comm | 0.22238 | 0.22238 | 0.22238 | 0.0 | 2.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.28429 | 0.28429 | 0.28429 | 0.0 | 3.18 Other | | 0.008773 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 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 = 252.941052513479, Press = 25.0507672229055 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 217.2 | 217.2 | 217.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.10709 -9.0243706e-05 0 130.83383 0.0058039278 2.4077756e+10 75000 256.14942 -0.00019038818 0 132.40634 0.005046004 2.8027124e+10 Loop time of 12.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 7.011 ns/day, 3.423 hours/ns, 81.141 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30678 | 0.30678 | 0.30678 | 0.0 | 2.49 Neigh | 11.495 | 11.495 | 11.495 | 0.0 | 93.27 Comm | 0.25118 | 0.25118 | 0.25118 | 0.0 | 2.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26177 | 0.26177 | 0.26177 | 0.0 | 2.12 Other | | 0.00918 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 114 ave 114 max 114 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 = 252.942871298845, Press = 24.6934864028895 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 246.5 | 246.5 | 246.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 256.14942 -0.00019038818 0 132.40634 0.005046004 2.8027124e+10 76000 248.92057 -0.00053540107 0 128.66933 0.004212346 3.2626168e+10 Loop time of 9.6439 on 1 procs for 1000 steps with 4000 atoms Performance: 8.959 ns/day, 2.679 hours/ns, 103.692 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 | 0.18412 | 0.18412 | 0.18412 | 0.0 | 1.91 Neigh | 9.0511 | 9.0511 | 9.0511 | 0.0 | 93.85 Comm | 0.19539 | 0.19539 | 0.19539 | 0.0 | 2.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19009 | 0.19009 | 0.19009 | 0.0 | 1.97 Other | | 0.0232 | | | 0.24 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: 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 = 252.949648180106, Press = 24.3462451005698 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 288.4 | 288.4 | 288.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 248.92057 -0.00053540107 0 128.66933 0.004212346 3.2626168e+10 77000 250.29265 0.019249342 0 129.39835 0.0036497522 3.7946743e+10 Loop time of 10.1453 on 1 procs for 1000 steps with 4000 atoms Performance: 8.516 ns/day, 2.818 hours/ns, 98.568 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19253 | 0.19253 | 0.19253 | 0.0 | 1.90 Neigh | 9.597 | 9.597 | 9.597 | 0.0 | 94.60 Comm | 0.22467 | 0.22467 | 0.22467 | 0.0 | 2.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1236 | 0.1236 | 0.1236 | 0.0 | 1.22 Other | | 0.007457 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 96 ave 96 max 96 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 = 252.935490551849, Press = 24.0086266617388 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 330.6 | 330.6 | 330.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 250.29265 0.019249342 0 129.39835 0.0036497522 3.7946743e+10 78000 252.87251 -0.00053685755 0 130.71213 0.0031622915 4.4149838e+10 Loop time of 11.663 on 1 procs for 1000 steps with 4000 atoms Performance: 7.408 ns/day, 3.240 hours/ns, 85.741 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22866 | 0.22866 | 0.22866 | 0.0 | 1.96 Neigh | 10.798 | 10.798 | 10.798 | 0.0 | 92.58 Comm | 0.51261 | 0.51261 | 0.51261 | 0.0 | 4.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11629 | 0.11629 | 0.11629 | 0.0 | 1.00 Other | | 0.007568 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.937060803656, Press = 23.6802380041075 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 388.9 | 388.9 | 388.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 252.87251 -0.00053685755 0 130.71213 0.0031622915 4.4149838e+10 79000 252.70415 -0.00072040632 0 130.62491 0.0027170706 5.1349833e+10 Loop time of 13.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 6.270 ns/day, 3.828 hours/ns, 72.565 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 | 0.21903 | 0.21903 | 0.21903 | 0.0 | 1.59 Neigh | 12.883 | 12.883 | 12.883 | 0.0 | 93.49 Comm | 0.49482 | 0.49482 | 0.49482 | 0.0 | 3.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17617 | 0.17617 | 0.17617 | 0.0 | 1.28 Other | | 0.007411 | | | 0.05 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: 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 = 252.929024991972, Press = 23.3607061523632 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 443 | 443 | 443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 252.70415 -0.00072040632 0 130.62491 0.0027170706 5.1349833e+10 80000 256.71564 -0.0059796361 0 132.69324 0.002372992 5.9722995e+10 Loop time of 19.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.631 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25632 | 0.25632 | 0.25632 | 0.0 | 1.35 Neigh | 18.03 | 18.03 | 18.03 | 0.0 | 94.89 Comm | 0.51088 | 0.51088 | 0.51088 | 0.0 | 2.69 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18329 | 0.18329 | 0.18329 | 0.0 | 0.96 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.928219974279, Press = 23.0496784050965 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 519.8 | 519.8 | 519.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 256.71564 -0.0059796361 0 132.69324 0.002372992 5.9722995e+10 81000 243.95987 -0.0051488752 0 126.10047 0.0019389624 6.9460239e+10 Loop time of 17.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.573 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2693 | 0.2693 | 0.2693 | 0.0 | 1.27 Neigh | 20.117 | 20.117 | 20.117 | 0.0 | 94.95 Comm | 0.58376 | 0.58376 | 0.58376 | 0.0 | 2.76 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.89 Other | | 0.02779 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.839032650499, Press = 24.3739048982612 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 625.4 | 625.4 | 625.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 272.13605 -0.0016906279 0 140.66852 0.002076602 7.235234e+10 82000 272.89777 -0.0074787575 0 141.05647 0.0017915751 8.4131132e+10 Loop time of 25.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 3.359 ns/day, 7.145 hours/ns, 38.877 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 | 0.22445 | 0.22445 | 0.22445 | 0.0 | 0.87 Neigh | 24.596 | 24.596 | 24.596 | 0.0 | 95.62 Comm | 0.68606 | 0.68606 | 0.68606 | 0.0 | 2.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19459 | 0.19459 | 0.19459 | 0.0 | 0.76 Other | | 0.02103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.849168735202, Press = 24.0577963713912 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 725.5 | 725.5 | 725.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 272.89777 -0.0074787575 0 141.05647 0.0017915751 8.4131132e+10 83000 273.12938 -4.6647107e-06 0 141.18366 0.0015423318 9.7774497e+10 Loop time of 30.9548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.791 ns/day, 8.599 hours/ns, 32.305 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18906 | 0.18906 | 0.18906 | 0.0 | 0.61 Neigh | 29.785 | 29.785 | 29.785 | 0.0 | 96.22 Comm | 0.75675 | 0.75675 | 0.75675 | 0.0 | 2.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21596 | 0.21596 | 0.21596 | 0.0 | 0.70 Other | | 0.007676 | | | 0.02 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.845363653691, Press = 23.7497792612041 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 840.1 | 840.1 | 840.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 273.12938 -4.6647107e-06 0 141.18366 0.0015423318 9.7774497e+10 84000 274.27969 -1.8461726e-05 0 141.77826 0.0013330811 1.1359833e+11 Loop time of 34.1142 on 1 procs for 1000 steps with 4000 atoms Performance: 2.533 ns/day, 9.476 hours/ns, 29.313 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.45 Neigh | 32.821 | 32.821 | 32.821 | 0.0 | 96.21 Comm | 0.89593 | 0.89593 | 0.89593 | 0.0 | 2.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23529 | 0.23529 | 0.23529 | 0.0 | 0.69 Other | | 0.007924 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 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 = 272.83485859567, Press = 23.4495472338693 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 966.2 | 966.2 | 966.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 274.27969 -1.8461726e-05 0 141.77826 0.0013330811 1.1359833e+11 85000 274.59856 -0.00017649463 0 141.94293 0.0011484283 1.3201638e+11 Loop time of 38.7966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.777 hours/ns, 25.775 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 | 0.22889 | 0.22889 | 0.22889 | 0.0 | 0.59 Neigh | 37.697 | 37.697 | 37.697 | 0.0 | 97.17 Comm | 0.66814 | 0.66814 | 0.66814 | 0.0 | 1.72 Output | 0.011696 | 0.011696 | 0.011696 | 0.0 | 0.03 Modify | 0.18302 | 0.18302 | 0.18302 | 0.0 | 0.47 Other | | 0.008062 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 69 ave 69 max 69 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 = 272.835516416969, Press = 23.1568092037092 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1130 | 1130 | 1130 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 274.59856 -0.00017649463 0 141.94293 0.0011484283 1.3201638e+11 86000 273.17952 -0.00084919563 0 141.20874 0.00098293201 1.5344475e+11 Loop time of 35.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.446 ns/day, 9.813 hours/ns, 28.308 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.42 Neigh | 34.489 | 34.489 | 34.489 | 0.0 | 97.63 Comm | 0.54205 | 0.54205 | 0.54205 | 0.0 | 1.53 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.35 Other | | 0.02323 | | | 0.07 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: 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 = 272.845802426577, Press = 22.8712882788118 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1305 | 1305 | 1305 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 273.17952 -0.00084919563 0 141.20874 0.00098293201 1.5344475e+11 87000 266.77139 -0.00051061052 0 137.89664 0.00082646349 1.7821566e+11 Loop time of 43.2596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.017 hours/ns, 23.116 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.35 Neigh | 42.119 | 42.119 | 42.119 | 0.0 | 97.36 Comm | 0.78276 | 0.78276 | 0.78276 | 0.0 | 1.81 Output | 0.013154 | 0.013154 | 0.013154 | 0.0 | 0.03 Modify | 0.18596 | 0.18596 | 0.18596 | 0.0 | 0.43 Other | | 0.006984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 66 ave 66 max 66 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 = 272.833155188975, Press = 22.5927209174436 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1516 | 1516 | 1516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 266.77139 -0.00051061052 0 137.89664 0.00082646349 1.7821566e+11 88000 273.51768 -5.3542005e-05 0 141.38433 0.000729734 2.0694521e+11 Loop time of 40.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.125 ns/day, 11.294 hours/ns, 24.596 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.37 Neigh | 39.634 | 39.634 | 39.634 | 0.0 | 97.48 Comm | 0.68141 | 0.68141 | 0.68141 | 0.0 | 1.68 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 0.46 Other | | 0.006426 | | | 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: 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 = 272.825004070966, Press = 22.3208564400836 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1756 | 1756 | 1756 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 273.51768 -5.3542005e-05 0 141.38433 0.000729734 2.0694521e+11 89000 270.92341 0 0 140.04338 0.00062221143 2.4040511e+11 Loop time of 43.0198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.950 hours/ns, 23.245 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18657 | 0.18657 | 0.18657 | 0.0 | 0.43 Neigh | 41.949 | 41.949 | 41.949 | 0.0 | 97.51 Comm | 0.74135 | 0.74135 | 0.74135 | 0.0 | 1.72 Output | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.28 Other | | 0.01958 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 61 ave 61 max 61 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 = 272.828115917537, Press = 22.0554559637502 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2035 | 2035 | 2035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 270.92341 0 0 140.04338 0.00062221143 2.4040511e+11 90000 276.45295 0 0 142.90166 0.00054669118 2.7919928e+11 Loop time of 41.6963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.582 hours/ns, 23.983 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.36 Neigh | 40.423 | 40.423 | 40.423 | 0.0 | 96.95 Comm | 1.0084 | 1.0084 | 1.0084 | 0.0 | 2.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.26 Other | | 0.005358 | | | 0.01 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.83057254469, Press = 21.7962917594644 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2359 | 2359 | 2359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 276.45295 0 0 142.90166 0.00054669118 2.7919928e+11 91000 275.01304 0 0 142.15735 0.00046831684 3.242266e+11 Loop time of 54.54 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.150 hours/ns, 18.335 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17789 | 0.17789 | 0.17789 | 0.0 | 0.33 Neigh | 53.19 | 53.19 | 53.19 | 0.0 | 97.53 Comm | 1.0471 | 1.0471 | 1.0471 | 0.0 | 1.92 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.22 Other | | 0.005775 | | | 0.01 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.830967385679, Press = 21.5431466866825 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2724 | 2724 | 2724 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 275.01304 0 0 142.15735 0.00046831684 3.242266e+11 92000 273.51284 0 0 141.38188 0.00040106363 3.7653e+11 Loop time of 59.455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.515 hours/ns, 16.819 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.25 Neigh | 57.977 | 57.977 | 57.977 | 0.0 | 97.51 Comm | 1.1766 | 1.1766 | 1.1766 | 0.0 | 1.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 0.24 Other | | 0.006111 | | | 0.01 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.835453506377, Press = 21.2958135672622 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3166 | 3166 | 3166 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 273.51284 0 0 141.38188 0.00040106363 3.7653e+11 93000 273.50727 0 0 141.37901 0.00034551235 4.3705938e+11 Loop time of 64.0807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.800 hours/ns, 15.605 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14131 | 0.14131 | 0.14131 | 0.0 | 0.22 Neigh | 62.457 | 62.457 | 62.457 | 0.0 | 97.47 Comm | 1.3619 | 1.3619 | 1.3619 | 0.0 | 2.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11483 | 0.11483 | 0.11483 | 0.0 | 0.18 Other | | 0.005266 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.832761439863, Press = 21.054094585062 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3676 | 3676 | 3676 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 273.50727 0 0 141.37901 0.00034551235 4.3705938e+11 94000 273.25829 0 0 141.2503 0.00029731258 5.0745227e+11 Loop time of 75.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.851 hours/ns, 13.322 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.19 Neigh | 73.219 | 73.219 | 73.219 | 0.0 | 97.54 Comm | 1.5877 | 1.5877 | 1.5877 | 0.0 | 2.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.15 Other | | 0.005173 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.83613512455, Press = 20.8178008231074 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4262 | 4262 | 4262 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 273.25829 0 0 141.2503 0.00029731258 5.0745227e+11 95000 275.09988 0 0 142.20224 0.00025795016 5.8882975e+11 Loop time of 87.3479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.263 hours/ns, 11.448 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------