LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.79139 5.79139 5.79139 Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 21.5283 ghost atom cutoff = 21.5283 binsize = 10.7642, bins = 6 6 6 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) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -1563.389 0 -1497.9773 359.68862 194243.93 1000 259.64521 -1481.1004 0 -1414.0104 -9.6848871 206746.99 Loop time of 1399.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 388.858 hours/ns, 0.714 timesteps/s 10.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1379.9 | 1379.9 | 1379.9 | 0.0 | 98.57 Neigh | 9.2107 | 9.2107 | 9.2107 | 0.0 | 0.66 Comm | 3.0462 | 3.0462 | 3.0462 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 6.7107 | 6.7107 | 6.7107 | 0.0 | 0.48 Other | | 1.062 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542953 ave 542953 max 542953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542953 Ave neighs/atom = 271.476 Neighbor list builds = 7 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 259.64521 -1481.1004 0 -1414.0104 -9.6848871 206746.99 2000 258.54589 -1494.8276 0 -1428.0217 -31.518162 205808.5 Loop time of 1344.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.064 ns/day, 373.372 hours/ns, 0.744 timesteps/s 10.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1322.8 | 1322.8 | 1322.8 | 0.0 | 98.41 Neigh | 7.486 | 7.486 | 7.486 | 0.0 | 0.56 Comm | 3.692 | 3.692 | 3.692 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 8.9159 | 8.9159 | 8.9159 | 0.0 | 0.66 Other | | 1.274 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545281 ave 545281 max 545281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545281 Ave neighs/atom = 272.64 Neighbor list builds = 6 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 258.54589 -1494.8276 0 -1428.0217 -31.518162 205808.5 3000 245.60566 -1491.8196 0 -1428.3573 -51.030964 206190.03 Loop time of 1336.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.065 ns/day, 371.131 hours/ns, 0.748 timesteps/s 10.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1318.6 | 1318.6 | 1318.6 | 0.0 | 98.69 Neigh | 7.84 | 7.84 | 7.84 | 0.0 | 0.59 Comm | 3.2978 | 3.2978 | 3.2978 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 4.3435 | 4.3435 | 4.3435 | 0.0 | 0.33 Other | | 1.98 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8663 ave 8663 max 8663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 546382 ave 546382 max 546382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546382 Ave neighs/atom = 273.191 Neighbor list builds = 6 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 245.60566 -1491.8196 0 -1428.3573 -51.030964 206190.03 4000 248.79217 -1490.7314 0 -1426.4457 26.145725 205276.6 Loop time of 1281.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.067 ns/day, 356.046 hours/ns, 0.780 timesteps/s 11.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1269 | 1269 | 1269 | 0.0 | 99.00 Neigh | 7.1264 | 7.1264 | 7.1264 | 0.0 | 0.56 Comm | 1.8042 | 1.8042 | 1.8042 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.1436 | 3.1436 | 3.1436 | 0.0 | 0.25 Other | | 0.7213 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8648 ave 8648 max 8648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 546350 ave 546350 max 546350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546350 Ave neighs/atom = 273.175 Neighbor list builds = 6 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 248.79217 -1490.7314 0 -1426.4457 26.145725 205276.6 5000 261.00429 -1491.9116 0 -1424.4704 20.776 205395.49 Loop time of 1194.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.072 ns/day, 331.841 hours/ns, 0.837 timesteps/s 12.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1177.7 | 1177.7 | 1177.7 | 0.0 | 98.59 Neigh | 7.0617 | 7.0617 | 7.0617 | 0.0 | 0.59 Comm | 2.2875 | 2.2875 | 2.2875 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 6.4036 | 6.4036 | 6.4036 | 0.0 | 0.54 Other | | 1.14 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545190 ave 545190 max 545190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545190 Ave neighs/atom = 272.595 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 257.276044311413, Press = 12.793598516291 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 261.00429 -1491.9116 0 -1424.4704 20.776 205395.49 6000 254.69766 -1491.4023 0 -1425.5907 66.826389 204742.24 Loop time of 1178.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 327.369 hours/ns, 0.849 timesteps/s 12.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1162.1 | 1162.1 | 1162.1 | 0.0 | 98.60 Neigh | 8.3283 | 8.3283 | 8.3283 | 0.0 | 0.71 Comm | 2.0839 | 2.0839 | 2.0839 | 0.0 | 0.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 4.8921 | 4.8921 | 4.8921 | 0.0 | 0.42 Other | | 1.142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 548628 ave 548628 max 548628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548628 Ave neighs/atom = 274.314 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 254.044737069107, Press = 1.31288125212425 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 254.69766 -1491.4023 0 -1425.5907 66.826389 204742.24 7000 253.76658 -1493.6545 0 -1428.0835 50.923704 204662.37 Loop time of 1171.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 325.281 hours/ns, 0.854 timesteps/s 12.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1157.4 | 1157.4 | 1157.4 | 0.0 | 98.84 Neigh | 5.9961 | 5.9961 | 5.9961 | 0.0 | 0.51 Comm | 2.4766 | 2.4766 | 2.4766 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 4.4392 | 4.4392 | 4.4392 | 0.0 | 0.38 Other | | 0.6995 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544564 ave 544564 max 544564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544564 Ave neighs/atom = 272.282 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.222292904986, Press = -2.31330830568026 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 253.76658 -1493.6545 0 -1428.0835 50.923704 204662.37 8000 250.41913 -1491.8403 0 -1427.1343 -42.900947 206046.34 Loop time of 1084.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.080 ns/day, 301.375 hours/ns, 0.922 timesteps/s 13.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1071.7 | 1071.7 | 1071.7 | 0.0 | 98.78 Neigh | 7.6627 | 7.6627 | 7.6627 | 0.0 | 0.71 Comm | 2.2512 | 2.2512 | 2.2512 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.6116 | 2.6116 | 2.6116 | 0.0 | 0.24 Other | | 0.6878 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543735 ave 543735 max 543735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543735 Ave neighs/atom = 271.868 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.141740796227, Press = -1.58645305122013 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 250.41913 -1491.8403 0 -1427.1343 -42.900947 206046.34 9000 253.95268 -1493.7411 0 -1428.122 -81.932942 206466.01 Loop time of 997.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 277.132 hours/ns, 1.002 timesteps/s 14.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 983.46 | 983.46 | 983.46 | 0.0 | 98.58 Neigh | 6.802 | 6.802 | 6.802 | 0.0 | 0.68 Comm | 2.6375 | 2.6375 | 2.6375 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.4381 | 3.4381 | 3.4381 | 0.0 | 0.34 Other | | 1.335 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8687 ave 8687 max 8687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541887 ave 541887 max 541887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541887 Ave neighs/atom = 270.943 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.973756798399, Press = -0.225637145804535 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 253.95268 -1493.7411 0 -1428.122 -81.932942 206466.01 10000 249.55468 -1493.3965 0 -1428.9138 -40.800411 205837.11 Loop time of 997.42 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 277.061 hours/ns, 1.003 timesteps/s 14.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 982.5 | 982.5 | 982.5 | 0.0 | 98.50 Neigh | 6.3117 | 6.3117 | 6.3117 | 0.0 | 0.63 Comm | 2.2139 | 2.2139 | 2.2139 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 4.5168 | 4.5168 | 4.5168 | 0.0 | 0.45 Other | | 1.876 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543757 ave 543757 max 543757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543757 Ave neighs/atom = 271.878 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.122501368436, Press = 0.253100530297564 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 249.55468 -1493.3965 0 -1428.9138 -40.800411 205837.11 11000 255.8616 -1492.3059 0 -1426.1935 -46.542459 206099.9 Loop time of 934.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 259.703 hours/ns, 1.070 timesteps/s 15.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 922.29 | 922.29 | 922.29 | 0.0 | 98.65 Neigh | 6.4315 | 6.4315 | 6.4315 | 0.0 | 0.69 Comm | 2.0138 | 2.0138 | 2.0138 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.4956 | 3.4956 | 3.4956 | 0.0 | 0.37 Other | | 0.7008 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543012 ave 543012 max 543012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543012 Ave neighs/atom = 271.506 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.831372307873, Press = 0.143409138222651 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 255.8616 -1492.3059 0 -1426.1935 -46.542459 206099.9 12000 255.32505 -1490.8197 0 -1424.846 -21.619227 205919.58 Loop time of 916.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 254.669 hours/ns, 1.091 timesteps/s 16.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 903.31 | 903.31 | 903.31 | 0.0 | 98.53 Neigh | 5.51 | 5.51 | 5.51 | 0.0 | 0.60 Comm | 2.1253 | 2.1253 | 2.1253 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 5.6061 | 5.6061 | 5.6061 | 0.0 | 0.61 Other | | 0.253 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8690 ave 8690 max 8690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545420 ave 545420 max 545420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545420 Ave neighs/atom = 272.71 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.841000012353, Press = 0.445008579459751 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 255.32505 -1490.8197 0 -1424.846 -21.619227 205919.58 13000 252.69227 -1492.4369 0 -1427.1435 -5.9678883 205524.49 Loop time of 871.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.099 ns/day, 242.005 hours/ns, 1.148 timesteps/s 16.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 859.46 | 859.46 | 859.46 | 0.0 | 98.65 Neigh | 5.3424 | 5.3424 | 5.3424 | 0.0 | 0.61 Comm | 1.9522 | 1.9522 | 1.9522 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.7029 | 3.7029 | 3.7029 | 0.0 | 0.43 Other | | 0.7613 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8695 ave 8695 max 8695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 546868 ave 546868 max 546868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546868 Ave neighs/atom = 273.434 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.966194991987, Press = 0.470100154437985 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 252.69227 -1492.4369 0 -1427.1435 -5.9678883 205524.49 14000 248.86758 -1491.3746 0 -1427.0695 21.082215 205184.77 Loop time of 889.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 247.054 hours/ns, 1.124 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 877.64 | 877.64 | 87767.18 | 0.0 | 98.84 Neigh | 5.1036 | 5.1036 | 5.1036 | 0.0 | 0.58 Comm | 1.8053 | 1.8053 | 1.8053 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.8052 | 2.8052 | 2.8052 | 0.0 | 0.32 Other | | 0.5021 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538057 ave 538057 max 538057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538057 Ave neighs/atom = 269.029 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.618318565491, Press = -1.0328897447983 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 288.96449 -1478.9521 0 -1404.2862 -28.039619 207736.66 15000 292.47706 -1479.3335 0 -1403.7601 -31.710917 207771.63 Loop time of 847.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.102 ns/day, 235.337 hours/ns, 1.180 timesteps/s 17.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 835.01 | 835.01 | 835.01 | 0.0 | 98.56 Neigh | 6.5491 | 6.5491 | 6.5491 | 0.0 | 0.77 Comm | 1.2107 | 1.2107 | 1.2107 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 4.008 | 4.008 | 4.008 | 0.0 | 0.47 Other | | 0.4305 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8654 ave 8654 max 8654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537964 ave 537964 max 537964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537964 Ave neighs/atom = 268.982 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.691365513794, Press = -0.961868946104392 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 292.47706 -1479.3335 0 -1403.7601 -31.710917 207771.63 16000 294.21331 -1479.4099 0 -1403.3878 -45.010872 207995.95 Loop time of 863.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.100 ns/day, 239.774 hours/ns, 1.158 timesteps/s 16.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 852.8 | 852.8 | 852.8 | 0.0 | 98.80 Neigh | 5.8719 | 5.8719 | 5.8719 | 0.0 | 0.68 Comm | 0.98958 | 0.98958 | 0.98958 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.7955 | 2.7955 | 2.7955 | 0.0 | 0.32 Other | | 0.7273 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8644 ave 8644 max 8644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537527 ave 537527 max 537527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537527 Ave neighs/atom = 268.764 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.639616674886, Press = -0.870479827140738 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 294.21331 -1479.4099 0 -1403.3878 -45.010872 207995.95 17000 292.94215 -1480.5257 0 -1404.8321 4.0660243 207266.24 Loop time of 863.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.100 ns/day, 239.725 hours/ns, 1.159 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 850.71 | 850.71 | 850.71 | 0.0 | 98.58 Neigh | 5.9415 | 5.9415 | 5.9415 | 0.0 | 0.69 Comm | 1.9896 | 1.9896 | 1.9896 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.7068 | 3.7068 | 3.7068 | 0.0 | 0.43 Other | | 0.6595 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664 ave 8664 max 8664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540737 ave 540737 max 540737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540737 Ave neighs/atom = 270.368 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.5216786154, Press = -0.378846774037427 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 292.94215 -1480.5257 0 -1404.8321 4.0660243 207266.24 18000 295.70489 -1476.8911 0 -1400.4836 59.349108 206841.33 Loop time of 837.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.103 ns/day, 232.630 hours/ns, 1.194 timesteps/s 17.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 825.66 | 825.66 | 825.66 | 0.0 | 98.59 Neigh | 5.1635 | 5.1635 | 5.1635 | 0.0 | 0.62 Comm | 1.52 | 1.52 | 1.52 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 3.8641 | 3.8641 | 3.8641 | 0.0 | 0.46 Other | | 1.255 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8631 ave 8631 max 8631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540491 ave 540491 max 540491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540491 Ave neighs/atom = 270.245 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.506498677646, Press = -0.602080121588795 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 295.70489 -1476.8911 0 -1400.4836 59.349108 206841.33 19000 294.81879 -1478.5745 0 -1402.3959 -75.151205 208509.28 Loop time of 830.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.104 ns/day, 230.569 hours/ns, 1.205 timesteps/s 17.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 819.52 | 819.52 | 819.52 | 0.0 | 98.73 Neigh | 5.8345 | 5.8345 | 5.8345 | 0.0 | 0.70 Comm | 1.7931 | 1.7931 | 1.7931 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5122 | 2.5122 | 2.5122 | 0.0 | 0.30 Other | | 0.3856 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8608 ave 8608 max 8608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536040 ave 536040 max 536040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536040 Ave neighs/atom = 268.02 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.654183885419, Press = -0.486711261356073 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 294.81879 -1478.5745 0 -1402.3959 -75.151205 208509.28 20000 290.56596 -1480.0636 0 -1404.9839 52.285798 206566.79 Loop time of 803.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.108 ns/day, 223.058 hours/ns, 1.245 timesteps/s 18.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 790.39 | 790.39 | 790.39 | 0.0 | 98.43 Neigh | 5.1449 | 5.1449 | 5.1449 | 0.0 | 0.64 Comm | 3.2565 | 3.2565 | 3.2565 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.3555 | 3.3555 | 3.3555 | 0.0 | 0.42 Other | | 0.8659 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8678 ave 8678 max 8678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544491 ave 544491 max 544491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544491 Ave neighs/atom = 272.245 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.587661836032, Press = 0.155495540509184 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 290.56596 -1480.0636 0 -1404.9839 52.285798 206566.79 21000 297.99084 -1478.074 0 -1401.0759 74.883032 206547.07 Loop time of 804.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.107 ns/day, 223.548 hours/ns, 1.243 timesteps/s 18.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 795.81 | 795.81 | 795.81 | 0.0 | 98.89 Neigh | 4.8084 | 4.8084 | 4.8084 | 0.0 | 0.60 Comm | 1.019 | 1.019 | 1.019 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6554 | 2.6554 | 2.6554 | 0.0 | 0.33 Other | | 0.477 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8676 ave 8676 max 8676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540267 ave 540267 max 540267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540267 Ave neighs/atom = 270.134 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.509935812223, Press = -0.649351988599066 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 297.99084 -1478.074 0 -1401.0759 74.883032 206547.07 22000 281.92745 -1479.1363 0 -1406.2887 -31.160088 207610.7 Loop time of 780.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.111 ns/day, 216.848 hours/ns, 1.281 timesteps/s 18.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 770.89 | 770.89 | 770.89 | 0.0 | 98.75 Neigh | 5.1713 | 5.1713 | 5.1713 | 0.0 | 0.66 Comm | 1.1481 | 1.1481 | 1.1481 | 0.0 | 0.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9377 | 2.9377 | 2.9377 | 0.0 | 0.38 Other | | 0.5003 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8625 ave 8625 max 8625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535456 ave 535456 max 535456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535456 Ave neighs/atom = 267.728 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.55327537996, Press = -0.839360161576645 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 281.92745 -1479.1363 0 -1406.2887 -31.160088 207610.7 23000 295.25979 -1479.293 0 -1403.0006 -54.46206 208113.28 Loop time of 706.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.122 ns/day, 196.226 hours/ns, 1.416 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 696.49 | 696.49 | 696.49 | 0.0 | 98.59 Neigh | 4.9667 | 4.9667 | 4.9667 | 0.0 | 0.70 Comm | 2.1573 | 2.1573 | 2.1573 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.4289 | 2.4289 | 2.4289 | 0.0 | 0.34 Other | | 0.3735 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8644 ave 8644 max 8644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538607 ave 538607 max 538607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538607 Ave neighs/atom = 269.303 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.449924765089, Press = -0.245269153925672 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 295.25979 -1479.293 0 -1403.0006 -54.46206 208113.28 24000 290.81847 -1479.1854 0 -1404.0405 8.9421975 207215.7 Loop time of 683.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.126 ns/day, 189.889 hours/ns, 1.463 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 674.08 | 674.08 | 674.08 | 0.0 | 98.61 Neigh | 4.5454 | 4.5454 | 4.5454 | 0.0 | 0.66 Comm | 1.3861 | 1.3861 | 1.3861 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.1121 | 3.1121 | 3.1121 | 0.0 | 0.46 Other | | 0.4759 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8666 ave 8666 max 8666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540583 ave 540583 max 540583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540583 Ave neighs/atom = 270.291 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.507090555282, Press = -0.108890342674691 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 290.81847 -1479.1854 0 -1404.0405 8.9421975 207215.7 25000 297.55313 -1480.1879 0 -1403.3028 17.377835 207133.5 Loop time of 670.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.142 hours/ns, 1.492 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 661.41 | 661.41 | 661.41 | 0.0 | 98.70 Neigh | 4.3621 | 4.3621 | 4.3621 | 0.0 | 0.65 Comm | 1.4084 | 1.4084 | 1.4084 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.4548 | 2.4548 | 2.4548 | 0.0 | 0.37 Other | | 0.4799 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539400 ave 539400 max 539400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539400 Ave neighs/atom = 269.7 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.577520861627, Press = -0.526315810311953 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 297.55313 -1480.1879 0 -1403.3028 17.377835 207133.5 26000 293.46845 -1478.9327 0 -1403.1031 -37.325988 207971.5 Loop time of 645.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 179.418 hours/ns, 1.548 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.95 | 636.95 | 636.95 | 0.0 | 98.61 Neigh | 4.6705 | 4.6705 | 4.6705 | 0.0 | 0.72 Comm | 1.2769 | 1.2769 | 1.2769 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.4158 | 2.4158 | 2.4158 | 0.0 | 0.37 Other | | 0.5903 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8663 ave 8663 max 8663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539068 ave 539068 max 539068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539068 Ave neighs/atom = 269.534 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.556892332075, Press = -0.209742294609143 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 293.46845 -1478.9327 0 -1403.1031 -37.325988 207971.5 27000 296.20566 -1479.1399 0 -1402.603 -1.4493348 207476.88 Loop time of 611.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 169.908 hours/ns, 1.635 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.22 | 603.22 | 603.22 | 0.0 | 98.62 Neigh | 3.792 | 3.792 | 3.792 | 0.0 | 0.62 Comm | 1.4381 | 1.4381 | 1.4381 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.257 | 2.257 | 2.257 | 0.0 | 0.37 Other | | 0.959 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8653 ave 8653 max 8653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538435 ave 538435 max 538435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538435 Ave neighs/atom = 269.217 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.538653536862, Press = -0.227159590207353 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 296.20566 -1479.1399 0 -1402.603 -1.4493348 207476.88 28000 300.67039 -1480.0881 0 -1402.3975 -10.024331 207605.29 Loop time of 597.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 166.059 hours/ns, 1.673 timesteps/s 24.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.98 | 588.98 | 588.98 | 0.0 | 98.52 Neigh | 3.5735 | 3.5735 | 3.5735 | 0.0 | 0.60 Comm | 1.8065 | 1.8065 | 1.8065 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.9096 | 2.9096 | 2.9096 | 0.0 | 0.49 Other | | 0.5408 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8639 ave 8639 max 8639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541301 ave 541301 max 541301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541301 Ave neighs/atom = 270.651 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.472485334584, Press = -0.0581979280857007 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 300.67039 -1480.0881 0 -1402.3975 -10.024331 207605.29 29000 294.38794 -1478.3846 0 -1402.3174 99.134524 206207.2 Loop time of 578.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 160.648 hours/ns, 1.729 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 569.3 | 569.3 | 569.3 | 0.0 | 98.44 Neigh | 3.926 | 3.926 | 3.926 | 0.0 | 0.68 Comm | 1.0816 | 1.0816 | 1.0816 | 0.0 | 0.19 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 3.1374 | 3.1374 | 3.1374 | 0.0 | 0.54 Other | | 0.8908 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8634 ave 8634 max 8634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542106 ave 542106 max 542106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542106 Ave neighs/atom = 271.053 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.481816981503, Press = -0.263946868685987 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 294.38794 -1478.3846 0 -1402.3174 99.134524 206207.2 30000 300.1706 -1479.0494 0 -1401.488 24.355618 207274.16 Loop time of 535.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 148.705 hours/ns, 1.868 timesteps/s 27.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.46 | 527.46 | 527.46 | 0.0 | 98.53 Neigh | 3.3795 | 3.3795 | 3.3795 | 0.0 | 0.63 Comm | 2.0396 | 2.0396 | 2.0396 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.3115 | 2.3115 | 2.3115 | 0.0 | 0.43 Other | | 0.1497 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8652 ave 8652 max 8652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538150 ave 538150 max 538150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538150 Ave neighs/atom = 269.075 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.472672595874, Press = -0.452412211971399 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 300.1706 -1479.0494 0 -1401.488 24.355618 207274.16 31000 283.97947 -1479.8412 0 -1406.4635 -71.237696 208147.45 Loop time of 571.431 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 158.731 hours/ns, 1.750 timesteps/s 25.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 562.76 | 562.76 | 562.76 | 0.0 | 98.48 Neigh | 4.0356 | 4.0356 | 4.0356 | 0.0 | 0.71 Comm | 1.6278 | 1.6278 | 1.6278 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.5555 | 2.5555 | 2.5555 | 0.0 | 0.45 Other | | 0.4522 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8633 ave 8633 max 8633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536717 ave 536717 max 536717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536717 Ave neighs/atom = 268.358 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.458893632303, Press = -0.227943785777937 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 283.97947 -1479.8412 0 -1406.4635 -71.237696 208147.45 32000 292.31719 -1480.1614 0 -1404.6293 -32.470361 207723.52 Loop time of 543.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.107 hours/ns, 1.838 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.47 | 535.47 | 535.47 | 0.0 | 98.43 Neigh | 4.2885 | 4.2885 | 4.2885 | 0.0 | 0.79 Comm | 1.4338 | 1.4338 | 1.4338 | 0.0 | 0.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.1208 | 2.1208 | 2.1208 | 0.0 | 0.39 Other | | 0.6718 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8612 ave 8612 max 8612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537342 ave 537342 max 537342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537342 Ave neighs/atom = 268.671 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.463921439584, Press = -0.121549761074357 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 292.31719 -1480.1614 0 -1404.6293 -32.470361 207723.52 33000 288.7015 -1478.5903 0 -1403.9924 14.840451 207177.61 Loop time of 509.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.403 hours/ns, 1.964 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.77 | 501.77 | 501.77 | 0.0 | 98.57 Neigh | 3.2919 | 3.2919 | 3.2919 | 0.0 | 0.65 Comm | 1.3426 | 1.3426 | 1.3426 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9228 | 1.9228 | 1.9228 | 0.0 | 0.38 Other | | 0.7243 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540257 ave 540257 max 540257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540257 Ave neighs/atom = 270.128 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.446735896028, Press = -0.111543666818203 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 288.7015 -1478.5903 0 -1403.9924 14.840451 207177.61 34000 296.16017 -1477.9046 0 -1401.3794 4.3760099 207431.54 Loop time of 495.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.538 hours/ns, 2.020 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.64 | 487.64 | 487.64 | 0.0 | 98.49 Neigh | 3.2026 | 3.2026 | 3.2026 | 0.0 | 0.65 Comm | 1.174 | 1.174 | 1.174 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.2005 | 2.2005 | 2.2005 | 0.0 | 0.44 Other | | 0.9161 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8666 ave 8666 max 8666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540046 ave 540046 max 540046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540046 Ave neighs/atom = 270.023 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.462936186991, Press = -0.169247436336925 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 296.16017 -1477.9046 0 -1401.3794 4.3760099 207431.54 35000 294.07401 -1478.4856 0 -1402.4995 47.533625 206853.86 Loop time of 481.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.813 hours/ns, 2.076 timesteps/s 30.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.25 | 475.25 | 475.25 | 0.0 | 98.65 Neigh | 3.2935 | 3.2935 | 3.2935 | 0.0 | 0.68 Comm | 0.89249 | 0.89249 | 0.89249 | 0.0 | 0.19 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.8421 | 1.8421 | 1.8421 | 0.0 | 0.38 Other | | 0.4517 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541770 ave 541770 max 541770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541770 Ave neighs/atom = 270.885 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.424533726595, Press = -0.175438894293546 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 294.07401 -1478.4856 0 -1402.4995 47.533625 206853.86 36000 288.50714 -1479.5337 0 -1404.986 39.290103 206746.88 Loop time of 479.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.115 hours/ns, 2.087 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.44 | 473.44 | 473.44 | 0.0 | 98.80 Neigh | 2.7541 | 2.7541 | 2.7541 | 0.0 | 0.57 Comm | 0.96615 | 0.96615 | 0.96615 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6 | 1.6 | 1.6 | 0.0 | 0.33 Other | | 0.4477 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8674 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540778 ave 540778 max 540778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540778 Ave neighs/atom = 270.389 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.429802337349, Press = -0.247608766875148 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 288.50714 -1479.5337 0 -1404.986 39.290103 206746.88 37000 301.20171 -1478.3886 0 -1400.5608 -70.677307 208638.47 Loop time of 486.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 135.070 hours/ns, 2.057 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.38 | 480.38 | 480.38 | 0.0 | 98.79 Neigh | 3.425 | 3.425 | 3.425 | 0.0 | 0.70 Comm | 0.56624 | 0.56624 | 0.56624 | 0.0 | 0.12 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.4557 | 1.4557 | 1.4557 | 0.0 | 0.30 Other | | 0.4265 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8650 ave 8650 max 8650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535354 ave 535354 max 535354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535354 Ave neighs/atom = 267.677 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.423871247339, Press = -0.209693978004296 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 301.20171 -1478.3886 0 -1400.5608 -70.677307 208638.47 38000 291.73213 -1478.2176 0 -1402.8367 91.60657 206226.59 Loop time of 473.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.572 hours/ns, 2.111 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.68 | 466.68 | 466.68 | 0.0 | 98.53 Neigh | 3.516 | 3.516 | 3.516 | 0.0 | 0.74 Comm | 0.74981 | 0.74981 | 0.74981 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2808 | 2.2808 | 2.2808 | 0.0 | 0.48 Other | | 0.4313 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8647 ave 8647 max 8647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543697 ave 543697 max 543697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543697 Ave neighs/atom = 271.849 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.403983630944, Press = 0.063900322498042 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 291.73213 -1478.2176 0 -1402.8367 91.60657 206226.59 39000 288.48022 -1477.0702 0 -1402.5295 24.467822 207205.58 Loop time of 451.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.518 hours/ns, 2.213 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.21 | 445.21 | 445.21 | 0.0 | 98.53 Neigh | 3.1538 | 3.1538 | 3.1538 | 0.0 | 0.70 Comm | 1.3616 | 1.3616 | 1.3616 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8652 | 1.8652 | 1.8652 | 0.0 | 0.41 Other | | 0.2763 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8648 ave 8648 max 8648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535854 ave 535854 max 535854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535854 Ave neighs/atom = 267.927 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.436252087021, Press = -0.437151252152049 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 288.48022 -1477.0702 0 -1402.5295 24.467822 207205.58 40000 298.38543 -1478.958 0 -1401.8579 -75.98824 208489.52 Loop time of 469.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.184 ns/day, 130.310 hours/ns, 2.132 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.44 | 461.44 | 461.44 | 0.0 | 98.36 Neigh | 3.5839 | 3.5839 | 3.5839 | 0.0 | 0.76 Comm | 0.96828 | 0.96828 | 0.96828 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.9707 | 2.9707 | 2.9707 | 0.0 | 0.63 Other | | 0.1521 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667 ave 8667 max 8667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537601 ave 537601 max 537601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537601 Ave neighs/atom = 268.8 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.433843393848, Press = -0.176340981025333 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 298.38543 -1478.958 0 -1401.8579 -75.98824 208489.52 41000 289.02658 -1481.7388 0 -1407.057 0.054788551 207017.03 Loop time of 436.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.363 hours/ns, 2.289 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.2 | 429.2 | 429.2 | 0.0 | 98.24 Neigh | 2.5714 | 2.5714 | 2.5714 | 0.0 | 0.59 Comm | 0.99054 | 0.99054 | 0.99054 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 3.1599 | 3.1599 | 3.1599 | 0.0 | 0.72 Other | | 0.9823 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8663 ave 8663 max 8663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540995 ave 540995 max 540995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540995 Ave neighs/atom = 270.498 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.433817367388, Press = -0.143444668284974 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 289.02658 -1481.7388 0 -1407.057 0.054788551 207017.03 42000 287.98596 -1481.1507 0 -1406.7377 16.227869 206927.63 Loop time of 453.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.854 hours/ns, 2.207 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.81 | 446.81 | 446.81 | 0.0 | 98.62 Neigh | 3.161 | 3.161 | 3.161 | 0.0 | 0.70 Comm | 1.1899 | 1.1899 | 1.1899 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.3922 | 1.3922 | 1.3922 | 0.0 | 0.31 Other | | 0.5214 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8657 ave 8657 max 8657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539290 ave 539290 max 539290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539290 Ave neighs/atom = 269.645 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.411266707409, Press = -0.369117200402009 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 287.98596 -1481.1507 0 -1406.7377 16.227869 206927.63 43000 289.46313 -1479.3644 0 -1404.5697 -45.877756 207935.67 Loop time of 459.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.615 hours/ns, 2.177 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.54 | 452.54 | 452.54 | 0.0 | 98.50 Neigh | 3.4917 | 3.4917 | 3.4917 | 0.0 | 0.76 Comm | 0.94513 | 0.94513 | 0.94513 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.783 | 1.783 | 1.783 | 0.0 | 0.39 Other | | 0.656 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8653 ave 8653 max 8653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538114 ave 538114 max 538114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538114 Ave neighs/atom = 269.057 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.371129214616, Press = -0.221582177575073 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 289.46313 -1479.3644 0 -1404.5697 -45.877756 207935.67 44000 291.04697 -1479.2674 0 -1404.0635 -31.745451 207751.99 Loop time of 443.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 123.154 hours/ns, 2.256 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 437.47 | 437.47 | 437.47 | 0.0 | 98.67 Neigh | 2.8424 | 2.8424 | 2.8424 | 0.0 | 0.64 Comm | 0.90517 | 0.90517 | 0.90517 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.732 | 1.732 | 1.732 | 0.0 | 0.39 Other | | 0.4076 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542281 ave 542281 max 542281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542281 Ave neighs/atom = 271.14 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.379684745957, Press = -0.0194961317430064 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 291.04697 -1479.2674 0 -1404.0635 -31.745451 207751.99 45000 286.27857 -1482.9536 0 -1408.9818 140.99523 205131.69 Loop time of 452.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.756 hours/ns, 2.209 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.86 | 446.86 | 446.86 | 0.0 | 98.71 Neigh | 2.5719 | 2.5719 | 2.5719 | 0.0 | 0.57 Comm | 1.2239 | 1.2239 | 1.2239 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.8013 | 1.8013 | 1.8013 | 0.0 | 0.40 Other | | 0.2652 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667 ave 8667 max 8667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543919 ave 543919 max 543919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543919 Ave neighs/atom = 271.959 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.3732441858, Press = -0.114076529211146 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 286.27857 -1482.9536 0 -1408.9818 140.99523 205131.69 46000 299.96578 -1477.1846 0 -1399.6762 -32.801158 208226.73 Loop time of 438.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 121.786 hours/ns, 2.281 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.33 | 431.33 | 431.33 | 0.0 | 98.38 Neigh | 3.3725 | 3.3725 | 3.3725 | 0.0 | 0.77 Comm | 0.73767 | 0.73767 | 0.73767 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0185 | 2.0185 | 2.0185 | 0.0 | 0.46 Other | | 0.9744 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8616 ave 8616 max 8616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533668 ave 533668 max 533668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533668 Ave neighs/atom = 266.834 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.35113763068, Press = -0.343998584220657 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 299.96578 -1477.1846 0 -1399.6762 -32.801158 208226.73 47000 293.47059 -1480.0076 0 -1404.1775 10.55826 207212.67 Loop time of 429.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.207 hours/ns, 2.330 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.72 | 422.72 | 422.72 | 0.0 | 98.50 Neigh | 2.8092 | 2.8092 | 2.8092 | 0.0 | 0.65 Comm | 0.74796 | 0.74796 | 0.74796 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.4218 | 2.4218 | 2.4218 | 0.0 | 0.56 Other | | 0.4466 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8648 ave 8648 max 8648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540071 ave 540071 max 540071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540071 Ave neighs/atom = 270.036 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.358179340158, Press = -0.200469887663492 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 293.47059 -1480.0076 0 -1404.1775 10.55826 207212.67 48000 289.54373 -1480.6378 0 -1405.8223 -39.047408 207759.53 Loop time of 435.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 120.957 hours/ns, 2.297 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.2 | 430.2 | 430.2 | 0.0 | 98.80 Neigh | 2.9593 | 2.9593 | 2.9593 | 0.0 | 0.68 Comm | 0.68485 | 0.68485 | 0.68485 | 0.0 | 0.16 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2446 | 1.2446 | 1.2446 | 0.0 | 0.29 Other | | 0.3579 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8665 ave 8665 max 8665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538269 ave 538269 max 538269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538269 Ave neighs/atom = 269.135 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.389606746971, Press = -0.31561231771263 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 289.54373 -1480.6378 0 -1405.8223 -39.047408 207759.53 49000 287.20217 -1479.5704 0 -1405.3599 -90.001388 208469.41 Loop time of 445.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.617 hours/ns, 2.247 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.39 | 438.39 | 438.39 | 0.0 | 98.51 Neigh | 3.6306 | 3.6306 | 3.6306 | 0.0 | 0.82 Comm | 0.6198 | 0.6198 | 0.6198 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9349 | 1.9349 | 1.9349 | 0.0 | 0.43 Other | | 0.4445 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8619 ave 8619 max 8619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535845 ave 535845 max 535845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535845 Ave neighs/atom = 267.923 Neighbor list builds = 8 Dangerous builds = 0 207441.671966492 ALL DONE Total wall time: 10:03:21