LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 27848.1293284656 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.129 27848.129 3301.7196 3301.7196 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3927 2348.3927 Loop time of 61.8343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.397 ns/day, 17.176 hours/ns, 16.172 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.63 | 61.63 | 61.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.27 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.039 -10419.039 -10513.294 -10513.294 364.7765 364.7765 28027.658 28027.658 2348.3927 2348.3927 2000 -10424.62 -10424.62 -10506.748 -10506.748 317.84249 317.84249 28034.466 28034.466 2071.0465 2071.0465 Loop time of 64.1721 on 1 procs for 1000 steps with 2000 atoms Performance: 1.346 ns/day, 17.826 hours/ns, 15.583 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.99 | 63.99 | 63.99 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.22 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222502.0 ave 222502 max 222502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222502 Ave neighs/atom = 111.25100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02906 297.02906 28054.604 28054.604 -712.0263 -712.0263 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5517 1791.5517 Loop time of 64.3752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.342 ns/day, 17.882 hours/ns, 15.534 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.193 | 64.193 | 64.193 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04232 | 0.04232 | 0.04232 | 0.0 | 0.07 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.20 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222234.0 ave 222234 max 222234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222234 Ave neighs/atom = 111.11700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5517 1791.5517 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.58089 192.58089 Loop time of 64.7865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.996 hours/ns, 15.435 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.633 | 64.633 | 64.633 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026516 | 0.026516 | 0.026516 | 0.0 | 0.04 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.11596 | 0.11596 | 0.11596 | 0.0 | 0.18 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222114.0 ave 222114 max 222114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222114 Ave neighs/atom = 111.05700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.58089 192.58089 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2533 -2260.2533 Loop time of 59.5326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.451 ns/day, 16.537 hours/ns, 16.798 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.404 | 59.404 | 59.404 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090113 | 0.090113 | 0.090113 | 0.0 | 0.15 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221982.0 ave 221982 max 221982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221982 Ave neighs/atom = 110.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.811332621939, Press = -357.217420527933 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2533 -2260.2533 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.475 27980.475 3507.9732 3507.9732 Loop time of 63.3301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.121 | 63.121 | 63.121 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.27 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222110.0 ave 222110 max 222110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222110 Ave neighs/atom = 111.05500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.625270653341, Press = -13.3499043489234 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.475 27980.475 3507.9732 3507.9732 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.11549 286.11549 28044.034 28044.034 -70.33013 -70.33013 Loop time of 64.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.349 ns/day, 17.785 hours/ns, 15.618 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------- Pair | 62.026 | 62.026 | 62.026 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046171 | 0.046171 | 0.046171 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091824 | 0.091824 | 0.091824 | 0.0 | 0.15 Other | | 0.0113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222782.0 ave 222782 max 222782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222782 Ave neighs/atom = 111.39100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335387862, Press = -36.6133071904985 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90784 251.90784 28015.579 28015.579 -233.13085 -233.13085 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52703 262.52703 28076.321 28076.321 -3411.4905 -3411.4905 Loop time of 62.3732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.385 ns/day, 17.326 hours/ns, 16.033 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.175 | 62.175 | 62.175 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.26 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222910.0 ave 222910 max 222910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222910 Ave neighs/atom = 111.45500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.144012956303, Press = -13.5637982936052 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52703 262.52703 28076.321 28076.321 -3411.4905 -3411.4905 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28734 257.28734 28037.023 28037.023 -1259.7193 -1259.7193 Loop time of 63.7837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.652 | 63.652 | 63.652 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02916 | 0.02916 | 0.02916 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.090905 | 0.090905 | 0.090905 | 0.0 | 0.14 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 minmin Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222686.0 ave 222686 max 222686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222686 Ave neighs/atom = 111.34300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328496810424, Press = -7.40355823357871 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10456.37 -10456.37 -10526.868 -10526.868 272.83275 272.83275 28014.362 28014.362 499.78442 499.78442 10000 -10455.1 -10455.1 -10524.608 -10524.608 269.00484 269.00484 28033.545 28033.545 -199.28229 -199.28229 Loop time of 62.4093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.336 hours/ns, 16.023 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.26 | 62.26 | 62.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.18 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222474.0 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155750467717, Press = -11.2849290523119 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10455.1 -10455.1 -10524.608 -10524.608 269.00484 269.00484 28033.545 28033.545 -199.28229 -199.28229 11000 -10456.133 -10456.133 -10524.276 -10524.276 263.71834 263.71834 28023.314 28023.314 360.2878 360.2878 Loop time of 66.323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.423 hours/ns, 15.078 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.146 | 66.146 | 66.146 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060704 | 0.060704 | 0.060704 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.10481 | 0.10481 | 0.10481 | 0.0 | 0.16 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222376.0 ave 222376 max 222376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222376 Ave neighs/atom = 111.18800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.133877264281, Press = -5.35252525903404 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10456.133 -10456.133 -10524.276 -10524.276 263.71834 263.71834 28023.314 28023.314 360.2878 360.2878 12000 -10456.388 -10456.388 -10525.53 -10525.53 267.58567 267.58567 28026.86 28026.86 221.13112 221.13112 Loop time of 63.0034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.371 ns/day, 17.501 hours/ns, 15.872 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.794 | 62.794 | 62.794 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066965 | 0.066965 | 0.066965 | 0.0 | 0.11 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090683 | 0.090683 | 0.090683 | 0.0 | 0.14 Other | | 0.05148 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222476.0 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.23800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159224824295, Press = -8.53242081231756 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10456.388 -10456.388 -10525.53 -10525.53 267.58567 267.58567 28026.86 28026.86 221.13112 221.13112 13000 -10458.725 -10458.725 -10527.302 -10527.302 265.40057 265.40057 28028.689 28028.689 -298.42672 -298.42672 Loop time of 62.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 1.391 ns/day, 17.259 hours/ns, 16.094 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.973 | 61.973 | 61.973 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.20 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222586.0 ave 222586 max 222586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222586 Ave neighs/atom = 111.29300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223358981038, Press = -4.59878685583216 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10458.725 -10458.725 -10527.302 -10527.302 265.40057 265.40057 28028.689 28028.689 -298.42672 -298.42672 14000 -10454.737 -10454.737 -10526.389 -10526.389 277.30118 277.30118 28014.847 28014.847 670.79731 670.79731 Loop time of 61.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.414 ns/day, 16.979 hours/ns, 16.360 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.975 | 60.975 | 60.975 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026765 | 0.026765 | 0.026765 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.18 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222662.0 ave 222662 max 222662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222662 Ave neighs/atom = 111.33100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04341632465, Press = -6.97139282997638 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10454.737 -10454.737 -10526.389 -10526.389 277.30118 277.30118 28014.847 28014.847 670.79731 670.79731 15000 -10455.799 -10455.799 -10526.134 -10526.134 272.20371 272.20371 28066.514 28066.514 -2166.6212 -2166.6212 Loop time of 61.3577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.408 ns/day, 17.044 hours/ns, 16.298 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.209 | 61.209 | 61.209 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.18 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222594.0 ave 222594 max 222594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222594 Ave neighs/atom = 111.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000881772863, Press = -5.24802109052497 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10455.799 -10455.799 -10526.134 -10526.134 272.20371 272.20371 28066.514 28066.514 -2166.6212 -2166.6212 16000 -10453.69 -10453.69 -10521.29 -10521.29 261.61683 261.61683 27978.413 27978.413 2931.7728 2931.7728 Loop time of 60.6545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.424 ns/day, 16.848 hours/ns, 16.487 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.464 | 60.464 | 60.464 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0468 | 0.0468 | 0.0468 | 0.0 | 0.08 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.22 Other | | 0.0113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222464.0 ave 222464 max 222464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222464 Ave neighs/atom = 111.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251977500665, Press = -2.82870960714154 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10453.69 -10453.69 -10521.29 -10521.29 261.61683 261.61683 27978.413 27978.413 2931.7728 2931.7728 17000 -10456.239 -10456.239 -10526.999 -10526.999 273.84926 273.84926 28065.513 28065.513 -2095.1779 -2095.1779 Loop time of 61.7231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.145 hours/ns, 16.201 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.535 | 61.535 | 61.535 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.24 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222422.0 ave 222422 max 222422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222422 Ave neighs/atom = 111.21100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.332913614379, Press = -6.19451560103038 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10456.239 -10456.239 -10526.999 -10526.999 273.84926 273.84926 28065.513 28065.513 -2095.1779 -2095.1779 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71157 270.71157 28018.624 28018.624 558.04941 558.04941 Loop time of 58.7783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.470 ns/day, 16.327 hours/ns, 17.013 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.63 | 58.63 | 58.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.19 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222488.0 ave 222488 max 222488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222488 Ave neighs/atom = 111.24400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463984127065, Press = -2.15126734639978 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71157 270.71157 28018.624 28018.624 558.04941 558.04941 19000 -10459.397 -10459.397 -10527.089 -10527.089 261.97237 261.97237 28023.818 28023.818 37.465128 37.465128 Loop time of 55.2685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.563 ns/day, 15.352 hours/ns, 18.093 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.12 | 55.12 | 55.12 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026565 | 0.026565 | 0.026565 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.20 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222476.0 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.23800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33173842602, Press = -4.4433090054804 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10459.397 -10459.397 -10527.089 -10527.089 261.97237 261.97237 28023.818 28023.818 37.465128 37.465128 20000 -10455.37 -10455.37 -10526.858 -10526.858 276.66602 276.66602 28032.926 28032.926 -298.63236 -298.63236 Loop time of 56.1282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.539 ns/day, 15.591 hours/ns, 17.816 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.98 | 55.98 | 55.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026569 | 0.026569 | 0.026569 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.20 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592.0 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215498834643, Press = -3.81288185438167 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.37 -10455.37 -10526.858 -10526.858 276.66602 276.66602 28032.926 28032.926 -298.63236 -298.63236 21000 -10457.435 -10457.435 -10525.792 -10525.792 264.55033 264.55033 28014.098 28014.098 592.35563 592.35563 Loop time of 52.4283 on 1 procs for 1000 steps with 2000 atoms Performance: 1.648 ns/day, 14.563 hours/ns, 19.074 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.3 | 52.3 | 52.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026633 | 0.026633 | 0.026633 | 0.0 | 0.05 Output | 5.68e-05 | 5.68e-05 | 5.68e-05 | 0.0 | 0.00 Modify | 0.090779 | 0.090779 | 0.090779 | 0.0 | 0.17 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222592.0 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206453676367, Press = -3.14612608073577 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.435 -10457.435 -10525.792 -10525.792 264.55033 264.55033 28014.098 28014.098 592.35563 592.35563 22000 -10455.628 -10455.628 -10525.459 -10525.459 270.25187 270.25187 28043.6 28043.6 -983.17232 -983.17232 Loop time of 52.3396 on 1 procs for 1000 steps with 2000 atoms Performance: 1.651 ns/day, 14.539 hours/ns, 19.106 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.211 | 52.211 | 52.211 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.090567 | 0.090567 | 0.090567 | 0.0 | 0.17 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222490.0 ave 222490 max 222490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222490 Ave neighs/atom = 111.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274406857134, Press = -3.0881256043233 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.628 -10455.628 -10525.459 -10525.459 270.25187 270.25187 28043.6 28043.6 -983.17232 -983.17232 23000 -10455.905 -10455.905 -10526.52 -10526.52 273.28764 273.28764 28005.133 28005.133 1114.0739 1114.0739 Loop time of 51.5424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.412 | 51.412 | 51.412 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026655 | 0.026655 | 0.026655 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.092162 | 0.092162 | 0.092162 | 0.0 | 0.18 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222424.0 ave 222424 max 222424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222424 Ave neighs/atom = 111.21200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.348700706937, Press = -2.13471263443387 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10455.905 -10455.905 -10526.52 -10526.52 273.28764 273.28764 28005.133 28005.133 1114.0739 1114.0739 24000 -10455.748 -10455.748 -10525.309 -10525.309 269.20912 269.20912 28048.044 28048.044 -1125.221 -1125.221 Loop time of 52.7475 on 1 procs for 1000 steps with 2000 atoms Performance: 1.638 ns/day, 14.652 hours/ns, 18.958 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.619 | 52.619 | 52.619 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 0.05 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.09003 | 0.09003 | 0.09003 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222632.0 ave 222632 max 222632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222632 Ave neighs/atom = 111.31600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444853139188, Press = -4.83703510151194 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10455.748 -10455.748 -10525.309 -10525.309 269.20912 269.20912 28048.044 28048.044 -1125.221 -1125.221 25000 -10457.208 -10457.208 -10527.161 -10527.161 270.72799 270.72799 28015.756 28015.756 419.35071 419.35071 Loop time of 53.2567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.622 ns/day, 14.794 hours/ns, 18.777 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.107 | 53.107 | 53.107 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026728 | 0.026728 | 0.026728 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.11147 | 0.11147 | 0.11147 | 0.0 | 0.21 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222334.0 ave 222334 max 222334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222334 Ave neighs/atom = 111.16700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436021755984, Press = -0.527042262969652 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10457.208 -10457.208 -10527.161 -10527.161 270.72799 270.72799 28015.756 28015.756 419.35071 419.35071 26000 -10455.533 -10455.533 -10524.325 -10524.325 266.23371 266.23371 28019.207 28019.207 576.53426 576.53426 Loop time of 53.9098 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.975 hours/ns, 18.550 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.742 | 53.742 | 53.742 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 0.05 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 0.24 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222556.0 ave 222556 max 222556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222556 Ave neighs/atom = 111.27800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440519629094, Press = -5.3224372328882 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10455.533 -10455.533 -10524.325 -10524.325 266.23371 266.23371 28019.207 28019.207 576.53426 576.53426 27000 -10454.074 -10454.074 -10524.659 -10524.659 273.16971 273.16971 28049.768 28049.768 -1143.4504 -1143.4504 Loop time of 54.2325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.065 hours/ns, 18.439 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.102 | 54.102 | 54.102 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 0.05 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.091319 | 0.091319 | 0.091319 | 0.0 | 0.17 Other | | 0.01251 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222486.0 ave 222486 max 222486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222486 Ave neighs/atom = 111.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418888740042, Press = -0.309178803513692 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10454.074 -10454.074 -10524.659 -10524.659 273.16971 273.16971 28049.768 28049.768 -1143.4504 -1143.4504 28000 -10460.066 -10460.066 -10529.553 -10529.553 268.92375 268.92375 28005.127 28005.127 765.86698 765.86698 Loop time of 52.7652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.637 ns/day, 14.657 hours/ns, 18.952 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.636 | 52.636 | 52.636 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026637 | 0.026637 | 0.026637 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090888 | 0.090888 | 0.090888 | 0.0 | 0.17 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222398.0 ave 222398 max 222398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222398 Ave neighs/atom = 111.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371294500097, Press = -3.32437117205077 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10460.066 -10460.066 -10529.553 -10529.553 268.92375 268.92375 28005.127 28005.127 765.86698 765.86698 29000 -10453.52 -10453.52 -10524.835 -10524.835 275.99723 275.99723 28044.834 28044.834 -834.72282 -834.72282 Loop time of 53.0824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.745 hours/ns, 18.839 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.954 | 52.954 | 52.954 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089973 | 0.089973 | 0.089973 | 0.0 | 0.17 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222712.0 ave 222712 max 222712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222712 Ave neighs/atom = 111.35600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290371628046, Press = -2.17019757044318 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10453.52 -10453.52 -10524.835 -10524.835 275.99723 275.99723 28044.834 28044.834 -834.72282 -834.72282 30000 -10456.84 -10456.84 -10525.301 -10525.301 264.94809 264.94809 28010.804 28010.804 959.50946 959.50946 Loop time of 53.1381 on 1 procs for 1000 steps with 2000 atoms Performance: 1.626 ns/day, 14.761 hours/ns, 18.819 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.989 | 52.989 | 52.989 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046596 | 0.046596 | 0.046596 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091261 | 0.091261 | 0.091261 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222352.0 ave 222352 max 222352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222352 Ave neighs/atom = 111.17600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272900961296, Press = -2.17614932501688 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10456.84 -10456.84 -10525.301 -10525.301 264.94809 264.94809 28010.804 28010.804 959.50946 959.50946 31000 -10455.612 -10455.612 -10526.411 -10526.411 273.99763 273.99763 28042.977 28042.977 -905.72356 -905.72356 Loop time of 52.2093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.655 ns/day, 14.503 hours/ns, 19.154 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.071 | 52.071 | 52.071 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026504 | 0.026504 | 0.026504 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.19 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222474.0 ave 222474 max 222474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222474 Ave neighs/atom = 111.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291625173463, Press = -3.08347237369383 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10455.612 -10455.612 -10526.411 -10526.411 273.99763 273.99763 28042.977 28042.977 -905.72356 -905.72356 32000 -10456.339 -10456.339 -10526.214 -10526.214 270.42437 270.42437 28002.565 28002.565 1236.1901 1236.1901 Loop time of 52.7057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.639 ns/day, 14.640 hours/ns, 18.973 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.576 | 52.576 | 52.576 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026691 | 0.026691 | 0.026691 | 0.0 | 0.05 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.090535 | 0.090535 | 0.090535 | 0.0 | 0.17 Other | | 0.01203 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221696.0 ave 221696 max 221696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221696 Ave neighs/atom = 110.84800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.409566984494, Press = -0.788779810484646 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10436.391 -10436.391 -10516.913 -10516.913 311.62774 311.62774 28058.431 28058.431 -309.61979 -309.61979 33000 -10430.288 -10430.288 -10514.704 -10514.704 326.70086 326.70086 28021.227 28021.227 2142.5863 2142.5863 Loop time of 50.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.727 ns/day, 13.895 hours/ns, 19.991 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.894 | 49.894 | 49.894 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.090667 | 0.090667 | 0.090667 | 0.0 | 0.18 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222076.0 ave 222076 max 222076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222076 Ave neighs/atom = 111.03800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.379775944004, Press = -1.78024530506666 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10430.288 -10430.288 -10514.704 -10514.704 326.70086 326.70086 28021.227 28021.227 2142.5863 2142.5863 34000 -10433.99 -10433.99 -10514.5 -10514.5 311.58107 311.58107 27994.427 27994.427 3505.3911 3505.3911 Loop time of 49.0449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.624 hours/ns, 20.389 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.916 | 48.916 | 48.916 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.05 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.091057 | 0.091057 | 0.091057 | 0.0 | 0.19 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222070.0 ave 222070 max 222070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222070 Ave neighs/atom = 111.03500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.447346233141, Press = 0.646325892727013 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10433.99 -10433.99 -10514.5 -10514.5 311.58107 311.58107 27994.427 27994.427 3505.3911 3505.3911 35000 -10430.698 -10430.698 -10513.403 -10513.403 320.07809 320.07809 28046.716 28046.716 652.60731 652.60731 Loop time of 49.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.630 hours/ns, 20.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.941 | 48.941 | 48.941 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026406 | 0.026406 | 0.026406 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090759 | 0.090759 | 0.090759 | 0.0 | 0.18 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222140.0 ave 222140 max 222140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222140 Ave neighs/atom = 111.07000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.540467783465, Press = 1.69965417055376 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10430.698 -10430.698 -10513.403 -10513.403 320.07809 320.07809 28046.716 28046.716 652.60731 652.60731 36000 -10433.928 -10433.928 -10516.131 -10516.131 318.13602 318.13602 28057.717 28057.717 -141.22524 -141.22524 Loop time of 49.2665 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.685 hours/ns, 20.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.134 | 49.134 | 49.134 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030581 | 0.030581 | 0.030581 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090843 | 0.090843 | 0.090843 | 0.0 | 0.18 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221800.0 ave 221800 max 221800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221800 Ave neighs/atom = 110.90000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.569709733712, Press = 1.58449689618105 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10433.928 -10433.928 -10516.131 -10516.131 318.13602 318.13602 28057.717 28057.717 -141.22524 -141.22524 37000 -10431.797 -10431.797 -10514.012 -10514.012 318.18112 318.18112 28080.838 28080.838 -1224.1005 -1224.1005 Loop time of 49.2247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.755 ns/day, 13.674 hours/ns, 20.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.097 | 49.097 | 49.097 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.090507 | 0.090507 | 0.090507 | 0.0 | 0.18 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221998.0 ave 221998 max 221998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221998 Ave neighs/atom = 110.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.524384609658, Press = 1.74738854228156 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10431.797 -10431.797 -10514.012 -10514.012 318.18112 318.18112 28080.838 28080.838 -1224.1005 -1224.1005 38000 -10434.63 -10434.63 -10514.76 -10514.76 310.11267 310.11267 28106.345 28106.345 -2695.8543 -2695.8543 Loop time of 49.1946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.665 hours/ns, 20.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.067 | 49.067 | 49.067 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026403 | 0.026403 | 0.026403 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090302 | 0.090302 | 0.090302 | 0.0 | 0.18 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221730.0 ave 221730 max 221730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221730 Ave neighs/atom = 110.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.572700927895, Press = 0.525430867951801 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10434.63 -10434.63 -10514.76 -10514.76 310.11267 310.11267 28106.345 28106.345 -2695.8543 -2695.8543 39000 -10432.288 -10432.288 -10512.875 -10512.875 311.8803 311.8803 28108.544 28108.544 -2550.3034 -2550.3034 Loop time of 48.9701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.764 ns/day, 13.603 hours/ns, 20.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.84 | 48.84 | 48.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090312 | 0.090312 | 0.090312 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221728.0 ave 221728 max 221728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221728 Ave neighs/atom = 110.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.533109582797, Press = -1.25777575843754 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10432.288 -10432.288 -10512.875 -10512.875 311.8803 311.8803 28108.544 28108.544 -2550.3034 -2550.3034 40000 -10433.243 -10433.243 -10514.545 -10514.545 314.64678 314.64678 28062.264 28062.264 -271.90337 -271.90337 Loop time of 49.126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.646 hours/ns, 20.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.998 | 48.998 | 48.998 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026401 | 0.026401 | 0.026401 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090506 | 0.090506 | 0.090506 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221724.0 ave 221724 max 221724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221724 Ave neighs/atom = 110.86200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.542200365316, Press = -0.324059654715464 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10433.243 -10433.243 -10514.545 -10514.545 314.64678 314.64678 28062.264 28062.264 -271.90337 -271.90337 41000 -10429.201 -10429.201 -10510.626 -10510.626 315.12545 315.12545 28050.591 28050.591 776.66096 776.66096 Loop time of 49.5149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.754 hours/ns, 20.196 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.387 | 49.387 | 49.387 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.09044 | 0.09044 | 0.09044 | 0.0 | 0.18 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932.0 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.650604084988, Press = 0.379293160169808 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10429.201 -10429.201 -10510.626 -10510.626 315.12545 315.12545 28050.591 28050.591 776.66096 776.66096 42000 -10434.181 -10434.181 -10516.079 -10516.079 316.95264 316.95264 28042.833 28042.833 540.16389 540.16389 Loop time of 49.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.736 hours/ns, 20.223 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.321 | 49.321 | 49.321 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.0907 | 0.0907 | 0.0907 | 0.0 | 0.18 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221756.0 ave 221756 max 221756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221756 Ave neighs/atom = 110.87800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.710224977905, Press = 0.842102963735159 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10434.181 -10434.181 -10516.079 -10516.079 316.95264 316.95264 28042.833 28042.833 540.16389 540.16389 43000 -10432.736 -10432.736 -10513.728 -10513.728 313.44662 313.44662 28037.066 28037.066 1189.5755 1189.5755 Loop time of 49.1089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.641 hours/ns, 20.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.98 | 48.98 | 48.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026603 | 0.026603 | 0.026603 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090734 | 0.090734 | 0.090734 | 0.0 | 0.18 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221856.0 ave 221856 max 221856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221856 Ave neighs/atom = 110.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.712752055124, Press = 1.61363235833857 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10432.736 -10432.736 -10513.728 -10513.728 313.44662 313.44662 28037.066 28037.066 1189.5755 1189.5755 44000 -10433.601 -10433.601 -10514.461 -10514.461 312.93641 312.93641 28058.683 28058.683 -96.93674 -96.93674 Loop time of 49.4802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.746 ns/day, 13.744 hours/ns, 20.210 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.352 | 49.352 | 49.352 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 0.05 Output | 5.78e-05 | 5.78e-05 | 5.78e-05 | 0.0 | 0.00 Modify | 0.090517 | 0.090517 | 0.090517 | 0.0 | 0.18 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868.0 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.93400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.739290852829, Press = 2.17685750793083 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10433.601 -10433.601 -10514.461 -10514.461 312.93641 312.93641 28058.683 28058.683 -96.93674 -96.93674 45000 -10436.372 -10436.372 -10516.679 -10516.679 310.79639 310.79639 28091.339 28091.339 -2075.1396 -2075.1396 Loop time of 49.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.668 hours/ns, 20.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.078 | 49.078 | 49.078 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 0.05 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.091163 | 0.091163 | 0.091163 | 0.0 | 0.19 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221870.0 ave 221870 max 221870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221870 Ave neighs/atom = 110.93500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.674040144478, Press = 1.64518539043997 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10436.372 -10436.372 -10516.679 -10516.679 310.79639 310.79639 28091.339 28091.339 -2075.1396 -2075.1396 46000 -10433.044 -10433.044 -10513.533 -10513.533 311.49756 311.49756 28097.412 28097.412 -2110.2179 -2110.2179 Loop time of 49.2146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.671 hours/ns, 20.319 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.087 | 49.087 | 49.087 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 0.05 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.090458 | 0.090458 | 0.090458 | 0.0 | 0.18 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221826.0 ave 221826 max 221826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221826 Ave neighs/atom = 110.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.654659578694, Press = 0.468426746211482 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10433.044 -10433.044 -10513.533 -10513.533 311.49756 311.49756 28097.412 28097.412 -2110.2179 -2110.2179 47000 -10435.687 -10435.687 -10517.127 -10517.127 315.18448 315.18448 28064.707 28064.707 -558.75751 -558.75751 Loop time of 49.3076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.752 ns/day, 13.697 hours/ns, 20.281 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.18 | 49.18 | 49.18 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090506 | 0.090506 | 0.090506 | 0.0 | 0.18 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221674.0 ave 221674 max 221674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221674 Ave neighs/atom = 110.83700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.601791926645, Press = 0.267268830200235 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10435.687 -10435.687 -10517.127 -10517.127 315.18448 315.18448 28064.707 28064.707 -558.75751 -558.75751 48000 -10435.816 -10435.816 -10514.04 -10514.04 302.73326 302.73326 28050.099 28050.099 445.21112 445.21112 Loop time of 49.1952 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.665 hours/ns, 20.327 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.068 | 49.068 | 49.068 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 0.05 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.089972 | 0.089972 | 0.089972 | 0.0 | 0.18 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912.0 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.60531301268, Press = 0.421116215890894 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10435.816 -10435.816 -10514.04 -10514.04 302.73326 302.73326 28050.099 28050.099 445.21112 445.21112 49000 -10435.705 -10435.705 -10515.763 -10515.763 309.8341 309.8341 28054.697 28054.697 -53.218793 -53.218793 Loop time of 49.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.640 hours/ns, 20.365 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.975 | 48.975 | 48.975 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 0.05 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.092225 | 0.092225 | 0.092225 | 0.0 | 0.19 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221770.0 ave 221770 max 221770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221770 Ave neighs/atom = 110.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.628437298849, Press = 0.622602570780258 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10435.705 -10435.705 -10515.763 -10515.763 309.8341 309.8341 28054.697 28054.697 -53.218793 -53.218793 50000 -10432.161 -10432.161 -10514.625 -10514.625 319.14395 319.14395 28061.726 28061.726 -271.98834 -271.98834 Loop time of 49.184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.662 hours/ns, 20.332 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.057 | 49.057 | 49.057 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 0.05 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.089873 | 0.089873 | 0.089873 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221866.0 ave 221866 max 221866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221866 Ave neighs/atom = 110.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68543606527, Press = 0.72874654040379 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10432.161 -10432.161 -10514.625 -10514.625 319.14395 319.14395 28061.726 28061.726 -271.98834 -271.98834 51000 -10433.042 -10433.042 -10513.205 -10513.205 310.23817 310.23817 28073.489 28073.489 -761.31225 -761.31225 Loop time of 49.0037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.612 hours/ns, 20.407 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.87 | 48.87 | 48.87 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026556 | 0.026556 | 0.026556 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.096425 | 0.096425 | 0.096425 | 0.0 | 0.20 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221874.0 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 110.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718328559172, Press = 0.605164474911174 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10433.042 -10433.042 -10513.205 -10513.205 310.23817 310.23817 28073.489 28073.489 -761.31225 -761.31225 52000 -10435.42 -10435.42 -10515.336 -10515.336 309.283 309.283 28085.105 28085.105 -1753.126 -1753.126 Loop time of 48.7653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.638 | 48.638 | 48.638 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089937 | 0.089937 | 0.089937 | 0.0 | 0.18 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221802.0 ave 221802 max 221802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221802 Ave neighs/atom = 110.90100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778729102907, Press = -0.100411708838009 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10435.42 -10435.42 -10515.336 -10515.336 309.283 309.283 28085.105 28085.105 -1753.126 -1753.126 53000 -10432.325 -10432.325 -10515.074 -10515.074 320.24648 320.24648 28075.451 28075.451 -1098.4395 -1098.4395 Loop time of 48.8056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.557 hours/ns, 20.489 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.659 | 48.659 | 48.659 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.22 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221750.0 ave 221750 max 221750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221750 Ave neighs/atom = 110.87500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779266085571, Press = -0.859958867949991 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10432.325 -10432.325 -10515.074 -10515.074 320.24648 320.24648 28075.451 28075.451 -1098.4395 -1098.4395 54000 -10436.848 -10436.848 -10515.783 -10515.783 305.48521 305.48521 28030.625 28030.625 1107.0596 1107.0596 Loop time of 46.9243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.035 hours/ns, 21.311 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.8 | 46.8 | 46.8 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.087668 | 0.087668 | 0.087668 | 0.0 | 0.19 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221744.0 ave 221744 max 221744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221744 Ave neighs/atom = 110.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746791408598, Press = -1.22147963374252 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10436.848 -10436.848 -10515.783 -10515.783 305.48521 305.48521 28030.625 28030.625 1107.0596 1107.0596 55000 -10431.403 -10431.403 -10512.374 -10512.374 313.36713 313.36713 28018.912 28018.912 2268.7834 2268.7834 Loop time of 47.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 1.837 ns/day, 13.063 hours/ns, 21.265 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.898 | 46.898 | 46.898 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090938 | 0.090938 | 0.090938 | 0.0 | 0.19 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222074.0 ave 222074 max 222074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222074 Ave neighs/atom = 111.03700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732925330227, Press = -0.114377055040762 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10431.403 -10431.403 -10512.374 -10512.374 313.36713 313.36713 28018.912 28018.912 2268.7834 2268.7834 56000 -10434.556 -10434.556 -10514.131 -10514.131 307.96283 307.96283 28031.296 28031.296 1427.9227 1427.9227 Loop time of 47.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.164 hours/ns, 21.102 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.264 | 47.264 | 47.264 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088409 | 0.088409 | 0.088409 | 0.0 | 0.19 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221952.0 ave 221952 max 221952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221952 Ave neighs/atom = 110.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769402344268, Press = 0.601499279924481 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10434.556 -10434.556 -10514.131 -10514.131 307.96283 307.96283 28031.296 28031.296 1427.9227 1427.9227 57000 -10433.482 -10433.482 -10514.241 -10514.241 312.5451 312.5451 28047.181 28047.181 475.61059 475.61059 Loop time of 46.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.839 ns/day, 13.048 hours/ns, 21.289 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.848 | 46.848 | 46.848 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.08785 | 0.08785 | 0.08785 | 0.0 | 0.19 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221910.0 ave 221910 max 221910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221910 Ave neighs/atom = 110.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748518637482, Press = 0.822437469330009 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10433.482 -10433.482 -10514.241 -10514.241 312.5451 312.5451 28047.181 28047.181 475.61059 475.61059 58000 -10437.723 -10437.723 -10518.44 -10518.44 312.38377 312.38377 28053.522 28053.522 -112.53348 -112.53348 Loop time of 46.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.022 hours/ns, 21.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.756 | 46.756 | 46.756 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 0.05 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.087452 | 0.087452 | 0.087452 | 0.0 | 0.19 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221746.0 ave 221746 max 221746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221746 Ave neighs/atom = 110.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735185862112, Press = 0.755760376434309 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10437.723 -10437.723 -10518.44 -10518.44 312.38377 312.38377 28053.522 28053.522 -112.53348 -112.53348 59000 -10431.956 -10431.956 -10512.79 -10512.79 312.83589 312.83589 28087.288 28087.288 -1321.8526 -1321.8526 Loop time of 47.1094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.086 hours/ns, 21.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.983 | 46.983 | 46.983 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.090132 | 0.090132 | 0.090132 | 0.0 | 0.19 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222058.0 ave 222058 max 222058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222058 Ave neighs/atom = 111.02900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.698827463194, Press = 1.11693584095349 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10431.956 -10431.956 -10512.79 -10512.79 312.83589 312.83589 28087.288 28087.288 -1321.8526 -1321.8526 60000 -10432.152 -10432.152 -10515.224 -10515.224 321.49427 321.49427 28118.372 28118.372 -3250.2775 -3250.2775 Loop time of 46.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.055 hours/ns, 21.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.873 | 46.873 | 46.873 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087662 | 0.087662 | 0.087662 | 0.0 | 0.19 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221582.0 ave 221582 max 221582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221582 Ave neighs/atom = 110.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.697096141424, Press = 0.503020177049475 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10432.152 -10432.152 -10515.224 -10515.224 321.49427 321.49427 28118.372 28118.372 -3250.2775 -3250.2775 61000 -10429.785 -10429.785 -10512.791 -10512.791 321.24016 321.24016 28101.993 28101.993 -2194.4705 -2194.4705 Loop time of 47.2887 on 1 procs for 1000 steps with 2000 atoms Performance: 1.827 ns/day, 13.136 hours/ns, 21.147 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.164 | 47.164 | 47.164 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087964 | 0.087964 | 0.087964 | 0.0 | 0.19 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221776.0 ave 221776 max 221776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221776 Ave neighs/atom = 110.88800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.717699092507, Press = -0.299653930573172 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10429.785 -10429.785 -10512.791 -10512.791 321.24016 321.24016 28101.993 28101.993 -2194.4705 -2194.4705 62000 -10435.305 -10435.305 -10516.627 -10516.627 314.72527 314.72527 28065.905 28065.905 -780.42556 -780.42556 Loop time of 47.672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.812 ns/day, 13.242 hours/ns, 20.977 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.547 | 47.547 | 47.547 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025695 | 0.025695 | 0.025695 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088655 | 0.088655 | 0.088655 | 0.0 | 0.19 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221594.0 ave 221594 max 221594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221594 Ave neighs/atom = 110.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769605091443, Press = -0.499745421928652 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10435.305 -10435.305 -10516.627 -10516.627 314.72527 314.72527 28065.905 28065.905 -780.42556 -780.42556 63000 -10432.785 -10432.785 -10513.359 -10513.359 311.82654 311.82654 28050.197 28050.197 441.28485 441.28485 Loop time of 47.4975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.819 ns/day, 13.194 hours/ns, 21.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.372 | 47.372 | 47.372 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025756 | 0.025756 | 0.025756 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.08839 | 0.08839 | 0.08839 | 0.0 | 0.19 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221874.0 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 110.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791726113813, Press = -0.316849423535296 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10432.785 -10432.785 -10513.359 -10513.359 311.82654 311.82654 28050.197 28050.197 441.28485 441.28485 64000 -10437.269 -10437.269 -10515.458 -10515.458 302.60028 302.60028 28038.64 28038.64 820.9084 820.9084 Loop time of 47.2772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.133 hours/ns, 21.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.153 | 47.153 | 47.153 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.088123 | 0.088123 | 0.088123 | 0.0 | 0.19 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221744.0 ave 221744 max 221744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221744 Ave neighs/atom = 110.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.786885753341, Press = 0.0910244652847583 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10437.269 -10437.269 -10515.458 -10515.458 302.60028 302.60028 28038.64 28038.64 820.9084 820.9084 65000 -10430.91 -10430.91 -10513.606 -10513.606 320.04298 320.04298 28057.683 28057.683 52.466121 52.466121 Loop time of 47.2871 on 1 procs for 1000 steps with 2000 atoms Performance: 1.827 ns/day, 13.135 hours/ns, 21.147 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.163 | 47.163 | 47.163 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025467 | 0.025467 | 0.025467 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.088075 | 0.088075 | 0.088075 | 0.0 | 0.19 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222030.0 ave 222030 max 222030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222030 Ave neighs/atom = 111.01500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79605379522, Press = 0.313839152330311 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10430.91 -10430.91 -10513.606 -10513.606 320.04298 320.04298 28057.683 28057.683 52.466121 52.466121 66000 -10434.135 -10434.135 -10516.218 -10516.218 317.67058 317.67058 28054.57 28054.57 7.5930382 7.5930382 Loop time of 47.0111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.059 hours/ns, 21.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.886 | 46.886 | 46.886 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.088462 | 0.088462 | 0.088462 | 0.0 | 0.19 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820.0 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811132040255, Press = 0.312158935575466 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10434.135 -10434.135 -10516.218 -10516.218 317.67058 317.67058 28054.57 28054.57 7.5930382 7.5930382 67000 -10434.136 -10434.136 -10514.226 -10514.226 309.95617 309.95617 28057.983 28057.983 -167.9096 -167.9096 Loop time of 48.4333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.307 | 48.307 | 48.307 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 0.05 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.089471 | 0.089471 | 0.089471 | 0.0 | 0.18 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221962.0 ave 221962 max 221962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221962 Ave neighs/atom = 110.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816345091499, Press = 0.296320749678866 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10434.136 -10434.136 -10514.226 -10514.226 309.95617 309.95617 28057.983 28057.983 -167.9096 -167.9096 68000 -10435.436 -10435.436 -10514.826 -10514.826 307.24595 307.24595 28070.486 28070.486 -904.84519 -904.84519 Loop time of 46.7736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.993 hours/ns, 21.380 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.65 | 46.65 | 46.65 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025205 | 0.025205 | 0.025205 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087326 | 0.087326 | 0.087326 | 0.0 | 0.19 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221772.0 ave 221772 max 221772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221772 Ave neighs/atom = 110.88600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821453077813, Press = 0.52028103655045 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10435.436 -10435.436 -10514.826 -10514.826 307.24595 307.24595 28070.486 28070.486 -904.84519 -904.84519 69000 -10433.262 -10433.262 -10512.016 -10512.016 304.78482 304.78482 28092.229 28092.229 -1768.5244 -1768.5244 Loop time of 47.0209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.837 ns/day, 13.061 hours/ns, 21.267 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.896 | 46.896 | 46.896 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.088193 | 0.088193 | 0.088193 | 0.0 | 0.19 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221812.0 ave 221812 max 221812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221812 Ave neighs/atom = 110.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861371126287, Press = 0.0562246083987182 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10433.262 -10433.262 -10512.016 -10512.016 304.78482 304.78482 28092.229 28092.229 -1768.5244 -1768.5244 70000 -10433.531 -10433.531 -10515.065 -10515.065 315.54523 315.54523 28096.254 28096.254 -2289.2637 -2289.2637 Loop time of 47.1472 on 1 procs for 1000 steps with 2000 atoms Performance: 1.833 ns/day, 13.096 hours/ns, 21.210 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.022 | 47.022 | 47.022 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.05 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.088327 | 0.088327 | 0.088327 | 0.0 | 0.19 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221622.0 ave 221622 max 221622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221622 Ave neighs/atom = 110.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874439947284, Press = -0.635798522049801 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10433.531 -10433.531 -10515.065 -10515.065 315.54523 315.54523 28096.254 28096.254 -2289.2637 -2289.2637 71000 -10432.374 -10432.374 -10512.252 -10512.252 309.13437 309.13437 28066.636 28066.636 -394.54061 -394.54061 Loop time of 46.9417 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.039 hours/ns, 21.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.819 | 46.819 | 46.819 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.08708 | 0.08708 | 0.08708 | 0.0 | 0.19 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221712.0 ave 221712 max 221712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221712 Ave neighs/atom = 110.85600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928785860725, Press = -1.04374658727948 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10432.374 -10432.374 -10512.252 -10512.252 309.13437 309.13437 28066.636 28066.636 -394.54061 -394.54061 72000 -10432.626 -10432.626 -10514.024 -10514.024 315.01789 315.01789 28043.518 28043.518 725.05179 725.05179 Loop time of 46.814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.004 hours/ns, 21.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.69 | 46.69 | 46.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025327 | 0.025327 | 0.025327 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087619 | 0.087619 | 0.087619 | 0.0 | 0.19 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221648.0 ave 221648 max 221648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221648 Ave neighs/atom = 110.82400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951545882591, Press = -0.209048066919467 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10432.626 -10432.626 -10514.024 -10514.024 315.01789 315.01789 28043.518 28043.518 725.05179 725.05179 73000 -10432.661 -10432.661 -10513.245 -10513.245 311.86851 311.86851 28036.799 28036.799 1249.62 1249.62 Loop time of 46.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.020 hours/ns, 21.334 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.749 | 46.749 | 46.749 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025386 | 0.025386 | 0.025386 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.087756 | 0.087756 | 0.087756 | 0.0 | 0.19 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221784.0 ave 221784 max 221784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221784 Ave neighs/atom = 110.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99108575373, Press = 0.340929874879147 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10432.661 -10432.661 -10513.245 -10513.245 311.86851 311.86851 28036.799 28036.799 1249.62 1249.62 74000 -10434.936 -10434.936 -10514.714 -10514.714 308.74704 308.74704 28041.347 28041.347 749.32903 749.32903 Loop time of 47.5851 on 1 procs for 1000 steps with 2000 atoms Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.46 | 47.46 | 47.46 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025454 | 0.025454 | 0.025454 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.088402 | 0.088402 | 0.088402 | 0.0 | 0.19 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221768.0 ave 221768 max 221768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221768 Ave neighs/atom = 110.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980273016969, Press = 0.370032460870649 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10434.936 -10434.936 -10514.714 -10514.714 308.74704 308.74704 28041.347 28041.347 749.32903 749.32903 75000 -10433.406 -10433.406 -10514.358 -10514.358 313.29222 313.29222 28046.521 28046.521 605.1928 605.1928 Loop time of 47.1086 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.086 hours/ns, 21.228 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.985 | 46.985 | 46.985 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 0.05 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.087845 | 0.087845 | 0.087845 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221760.0 ave 221760 max 221760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221760 Ave neighs/atom = 110.88000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987576741529, Press = 0.64737695277612 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10433.406 -10433.406 -10514.358 -10514.358 313.29222 313.29222 28046.521 28046.521 605.1928 605.1928 76000 -10436.725 -10436.725 -10516.083 -10516.083 307.12547 307.12547 28070.173 28070.173 -1172.4287 -1172.4287 Loop time of 46.852 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.014 hours/ns, 21.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.727 | 46.727 | 46.727 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088372 | 0.088372 | 0.088372 | 0.0 | 0.19 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726.0 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940077055995, Press = 0.948071031029569 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10436.725 -10436.725 -10516.083 -10516.083 307.12547 307.12547 28070.173 28070.173 -1172.4287 -1172.4287 77000 -10431.838 -10431.838 -10512.959 -10512.959 313.94606 313.94606 28104.304 28104.304 -2624.898 -2624.898 Loop time of 46.9858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.839 ns/day, 13.052 hours/ns, 21.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.862 | 46.862 | 46.862 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025494 | 0.025494 | 0.025494 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.08778 | 0.08778 | 0.08778 | 0.0 | 0.19 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221834.0 ave 221834 max 221834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221834 Ave neighs/atom = 110.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960441059318, Press = 0.329747164893311 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10431.838 -10431.838 -10512.959 -10512.959 313.94606 313.94606 28104.304 28104.304 -2624.898 -2624.898 78000 -10434.505 -10434.505 -10515.195 -10515.195 312.27732 312.27732 28088.973 28088.973 -1867.3965 -1867.3965 Loop time of 47.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.130 hours/ns, 21.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.142 | 47.142 | 47.142 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088235 | 0.088235 | 0.088235 | 0.0 | 0.19 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221492.0 ave 221492 max 221492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221492 Ave neighs/atom = 110.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973014605602, Press = -0.220682771443505 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10434.505 -10434.505 -10515.195 -10515.195 312.27732 312.27732 28088.973 28088.973 -1867.3965 -1867.3965 79000 -10429.531 -10429.531 -10512.336 -10512.336 320.46695 320.46695 28069.786 28069.786 -452.93231 -452.93231 Loop time of 47.7412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.810 ns/day, 13.261 hours/ns, 20.946 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.616 | 47.616 | 47.616 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.088722 | 0.088722 | 0.088722 | 0.0 | 0.19 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221710.0 ave 221710 max 221710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221710 Ave neighs/atom = 110.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025126892346, Press = -0.340417183178848 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10429.531 -10429.531 -10512.336 -10512.336 320.46695 320.46695 28069.786 28069.786 -452.93231 -452.93231 80000 -10433.626 -10433.626 -10515.03 -10515.03 315.04398 315.04398 28049.631 28049.631 441.89875 441.89875 Loop time of 47.128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.833 ns/day, 13.091 hours/ns, 21.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.003 | 47.003 | 47.003 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088478 | 0.088478 | 0.088478 | 0.0 | 0.19 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221594.0 ave 221594 max 221594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221594 Ave neighs/atom = 110.79700 Neighbor list builds = 0 Dangerous builds = 0 28056.5742450262 LAMMPS calculation completed