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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6305927869 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.631 47175.631 3664.9796 3664.9796 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1994 -1241.1994 Loop time of 140.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.139 hours/ns, 7.097 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.58 | 140.58 | 140.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051843 | 0.051843 | 0.051843 | 0.0 | 0.04 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.13 Other | | 0.0852 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1994 -1241.1994 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7602 -1071.7602 Loop time of 146.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.562 hours/ns, 6.848 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.77 | 145.77 | 145.77 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051045 | 0.051045 | 0.051045 | 0.0 | 0.03 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.18411 | 0.18411 | 0.18411 | 0.0 | 0.13 Other | | 0.02031 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogrram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716326.0 ave 716326 max 716326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716326 Ave neighs/atom = 179.08150 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8356 -1046.8356 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45669 -350.45669 Loop time of 148.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.287 hours/ns, 6.728 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.34 | 148.34 | 148.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073364 | 0.073364 | 0.073364 | 0.0 | 0.05 Output | 6.57e-05 | 6.57e-05 | 6.57e-05 | 0.0 | 0.00 Modify | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.14 Other | | 0.02063 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716004.0 ave 716004 max 716004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716004 Ave neighs/atom = 179.00100 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45669 -350.45669 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54449 -376.54449 Loop time of 147.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.587 ns/day, 40.901 hours/ns, 6.792 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.93 | 146.93 | 146.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073135 | 0.073135 | 0.073135 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.14 Other | | 0.04043 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715288.0 ave 715288 max 715288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715288 Ave neighs/atom = 178.82200 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54449 -376.54449 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363501 -56.363501 Loop time of 149.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.401 hours/ns, 6.710 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.77 | 148.77 | 148.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073071 | 0.073071 | 0.073071 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.12 Other | | 0.02063 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715992.0 ave 715992 max 715992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715992 Ave neighs/atom = 178.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70072201006, Press = 165.824415855117 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363501 -56.363501 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39637 -763.39637 Loop time of 148.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.305 hours/ns, 6.725 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.44 | 148.44 | 148.44 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053448 | 0.053448 | 0.053448 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18853 | 0.18853 | 0.18853 | 0.0 | 0.13 Other | | 0.02064 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715954.0 ave 715954 max 715954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715954 Ave neighs/atom = 178.98850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418478359502, Press = 3.05303766935409 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39637 -763.39637 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58038 326.58038 48027.822 48027.822 -231.81317 -231.81317 Loop time of 147.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.022 hours/ns, 6.771 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.37 | 147.37 | 147.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053191 | 0.053191 | 0.053191 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.23498 | 0.23498 | 0.23498 | 0.0 | 0.16 Other | | 0.02055 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715180.0 ave 715180 max 715180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715180 Ave neighs/atom = 178.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306390022, Press = -26.4790440498539 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58038 326.58038 48027.822 48027.822 -231.81317 -231.81317 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3768 1691.3768 Loop time of 148.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.583 ns/day, 41.175 hours/ns, 6.746 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.93 | 147.93 | 147.93 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053177 | 0.053177 | 0.053177 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.22813 | 0.22813 | 0.22813 | 0.0 | 0.15 Other | | 0.02126 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715788.0 ave 715788 max 715788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715788 Ave neighs/atom = 178.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049650808, Press = -18.5966241442346 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3768 1691.3768 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50652 332.50652 47938.847 47938.847 2704.9845 2704.9845 Loop time of 144.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.084 hours/ns, 6.930 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.01 | 144.01 | 144.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07332 | 0.07332 | 0.07332 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.19779 | 0.19779 | 0.19779 | 0.0 | 0.14 Other | | 0.0208 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716814.0 ave 716814 max 716814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716814 Ave neighs/atom = 179.20350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377252151392, Press = 7.6746087359027 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50652 332.50652 47938.847 47938.847 2704.9845 2704.9845 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37596 336.37596 48011.608 48011.608 138.07368 138.07368 Loop time of 147.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.980 hours/ns, 6.778 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.2 | 147.2 | 147.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087652 | 0.087652 | 0.087652 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21561 | 0.21561 | 0.21561 | 0.0 | 0.15 Other | | 0.02564 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 717042.0 ave 717042 max 717042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717042 Ave neighs/atom = 179.26050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646981328474, Press = 7.04276361068066 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37596 336.37596 48011.608 48011.608 138.07368 138.07368 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.23821 -551.23821 Loop time of 144.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.007 hours/ns, 6.943 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.78 | 143.78 | 143.78 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054593 | 0.054593 | 0.054593 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16876 | 0.16876 | 0.16876 | 0.0 | 0.12 Other | | 0.02073 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715812.0 ave 715812 max 715812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715812 Ave neighs/atom = 178.95300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418373272352, Press = 5.08549743654538 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.23821 -551.23821 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77512 323.77512 48042.77 48042.77 -781.87072 -781.87072 Loop time of 147.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.086 hours/ns, 6.761 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.59 | 147.59 | 147.59 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073439 | 0.073439 | 0.073439 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2093 | 0.2093 | 0.2093 | 0.0 | 0.14 Other | | 0.04076 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715576.0 ave 715576 max 715576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715576 Ave neighs/atom = 178.89400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326137796025, Press = 0.620953383846236 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77512 323.77512 48042.77 48042.77 -781.87072 -781.87072 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.28004 332.28004 48058.41 48058.41 -1112.6436 -1112.6436 Loop time of 142.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.496 hours/ns, 7.033 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.9 | 141.9 | 141.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053254 | 0.053254 | 0.053254 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.15 Other | | 0.02052 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715710.0 ave 715710 max 715710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715710 Ave neighs/atom = 178.92750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201659759238, Press = -4.86013522289766 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.28004 332.28004 48058.41 48058.41 -1112.6436 -1112.6436 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78974 331.78974 47990.607 47990.607 1019.6653 1019.6653 Loop time of 147.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.039 hours/ns, 6.769 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.45 | 147.45 | 147.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073393 | 0.073393 | 0.073393 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1976 | 0.1976 | 0.1976 | 0.0 | 0.13 Other | | 0.02061 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715314.0 ave 715314 max 715314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715314 Ave neighs/atom = 178.82850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883124490536, Press = -5.27087881890339 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78974 331.78974 47990.607 47990.607 1019.6653 1019.6653 15000 -13817.644 -13817.644 -13988.022 -13988.022 329.60825 329.60825 47947.628 47947.628 2091.3973 2091.3973 Loop time of 149.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.495 hours/ns, 6.694 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.12 | 149.12 | 149.12 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05402 | 0.05402 | 0.05402 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19204 | 0.19204 | 0.19204 | 0.0 | 0.13 Other | | 0.02041 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716354.0 ave 716354 max 716354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716354 Ave neighs/atom = 179.08850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945255709589, Press = -1.07019260536819 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.644 -13817.644 -13988.022 -13988.022 329.60825 329.60825 47947.628 47947.628 2091.3973 2091.3973 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10891 340.10891 47978.923 47978.923 881.9262 881.9262 Loop time of 145.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.361 hours/ns, 6.882 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.98 | 144.98 | 144.98 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053048 | 0.053048 | 0.053048 | 0.0 | 0.04 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.24655 | 0.24655 | 0.24655 | 0.0 | 0.17 Other | | 0.02033 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716556.0 ave 716556 max 716556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716556 Ave neighs/atom = 179.13900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165310766068, Press = 3.03224665501721 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10891 340.10891 47978.923 47978.923 881.9262 881.9262 17000 -13811.868 -13811.868 -13984.856 -13984.856 334.65632 334.65632 48029.174 48029.174 204.01432 204.01432 Loop time of 145.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.424 hours/ns, 6.872 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 | 145.23 | 145.23 | 145.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053443 | 0.053443 | 0.053443 | 0.0 | 0.04 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.2267 | 0.2267 | 0.2267 | 0.0 | 0.16 Other | | 0.0208 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716266.0 ave 716266 max 716266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716266 Ave neighs/atom = 179.06650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218443748787, Press = 3.24576034294509 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.868 -13811.868 -13984.856 -13984.856 334.65632 334.65632 48029.174 48029.174 204.01432 204.01432 18000 -13816.839 -13816.839 -13989.729 -13989.729 334.46884 334.46884 48041.607 48041.607 -734.17918 -734.17918 Loop time of 144.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.103 hours/ns, 6.927 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.1 | 144.1 | 144.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058599 | 0.058599 | 0.058599 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18694 | 0.18694 | 0.18694 | 0.0 | 0.13 Other | | 0.02058 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715772.0 ave 715772 max 715772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715772 Ave neighs/atom = 178.94300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202096969605, Press = 1.9704265779452 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.839 -13816.839 -13989.729 -13989.729 334.46884 334.46884 48041.607 48041.607 -734.17918 -734.17918 19000 -13817.26 -13817.26 -13987.659 -13987.659 329.64921 329.64921 48048.805 48048.805 -784.29701 -784.29701 Loop time of 141.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.368 hours/ns, 7.056 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.42 | 141.42 | 141.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073571 | 0.073571 | 0.073571 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20682 | 0.20682 | 0.20682 | 0.0 | 0.15 Other | | 0.02048 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715456.0 ave 715456 max 715456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715456 Ave neighs/atom = 178.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164906855761, Press = -0.625618518554301 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.26 -13817.26 -13987.659 -13987.659 329.64921 329.64921 48048.805 48048.805 -784.29701 -784.29701 20000 -13815.584 -13815.584 -13989.026 -13989.026 335.53619 335.53619 48038.853 48038.853 -459.72457 -459.72457 Loop time of 142.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.626 hours/ns, 7.010 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.36 | 142.36 | 142.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.07 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.12 Other | | 0.02037 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715408.0 ave 715408 max 715408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715408 Ave neighs/atom = 178.85200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0869552532, Press = -1.41146932993186 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13815.584 -13815.584 -13989.026 -13989.026 335.53619 335.53619 48038.853 48038.853 -459.72457 -459.72457 21000 -13813.415 -13813.415 -13985.859 -13985.859 333.60329 333.60329 47995.124 4773 47998.973 60.416628 60.416628 Loop time of 141.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.224 hours/ns, 7.082 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.94 | 140.94 | 140.94 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051141 | 0.051141 | 0.051141 | 0.0 | 0.04 Output | 5.98e-05 | 5.98e-05 | 5.98e-05 | 0.0 | 0.00 Modify | 0.18782 | 0.18782 | 0.18782 | 0.0 | 0.13 Other | | 0.02488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715678.0 ave 715678 max 715678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715678 Ave neighs/atom = 178.91950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503318066664, Press = -2.92155506110018 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13828.542 -13828.542 -13992.017 -13992.017 316.25283 316.25283 47998.973 47998.973 60.416628 60.416628 22000 -13838.368 -13838.368 -14003.233 -14003.233 318.94213 318.94213 47931.652 47931.652 771.75999 771.75999 Loop time of 134.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.258 hours/ns, 7.455 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.88 | 133.88 | 133.88 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05112 | 0.05112 | 0.05112 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17696 | 0.17696 | 0.17696 | 0.0 | 0.13 Other | | 0.02022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715964.0 ave 715964 max 715964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715964 Ave neighs/atom = 178.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.54266150358, Press = -0.853233358209567 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13838.368 -13838.368 -14003.233 -14003.233 318.94213 318.94213 47931.652 47931.652 771.75999 771.75999 23000 -13839.5 -13839.5 -13999.99 -13999.99 310.47893 310.47893 47991.827 47991.827 -733.86704 -733.86704 Loop time of 132.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.787 hours/ns, 7.551 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.2 | 132.2 | 132.2 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051241 | 0.051241 | 0.051241 | 0.0 | 0.04 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.16603 | 0.16603 | 0.16603 | 0.0 | 0.13 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715696.0 ave 715696 max 715696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715696 Ave neighs/atom = 178.92400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529568430012, Press = 0.44374978202535 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13839.5 -13839.5 -13999.99 -13999.99 310.47893 310.47893 47991.827 47991.827 -733.86704 -733.86704 24000 -13835.6 -13835.6 -13997.92 -13997.92 314.01882 314.01882 48010.07 48010.07 -1005.6355 -1005.6355 Loop time of 129.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.090 hours/ns, 7.697 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.64 | 129.64 | 129.64 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18684 | 0.18684 | 0.18684 | 0.0 | 0.14 Other | | 0.02015 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715704.0 ave 715704 max 715704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715704 Ave neighs/atom = 178.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434340661994, Press = -4.32978923654492 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13835.6 -13835.6 -13997.92 -13997.92 314.01882 314.01882 48010.07 48010.07 -1005.6355 -1005.6355 25000 -13838.262 -13838.262 -13997.894 -13997.894 308.81959 308.81959 47896.909 47896.909 2022.0684 2022.0684 Loop time of 131.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.479 hours/ns, 7.615 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.07 | 131.07 | 131.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071908 | 0.071908 | 0.071908 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16606 | 0.16606 | 0.16606 | 0.0 | 0.13 Other | | 0.02028 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715526.0 ave 7155 716346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716346 Ave neighs/atom = 179.08650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366881045408, Press = 0.0319789624488047 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13863.696 -13863.696 -14012.893 -14012.893 288.63137 288.63137 47915.642 47915.642 -282.02725 -282.02725 26000 -13855.726 -13855.726 -14006.698 -14006.698 292.06585 292.06585 47908.175 47908.175 646.34875 646.34875 Loop time of 131.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.455 hours/ns, 7.620 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.94 | 130.94 | 130.94 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089946 | 0.089946 | 0.089946 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.14 Other | | 0.02075 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715568.0 ave 715568 max 715568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715568 Ave neighs/atom = 178.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.303104236152, Press = 1.03390559847945 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13855.726 -13855.726 -14006.698 -14006.698 292.06585 292.06585 47908.175 47908.175 646.34875 646.34875 27000 -13861.089 -13861.089 -14010.873 -14010.873 289.76634 289.76634 47928.673 47928.673 -447.84929 -447.84929 Loop time of 135.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.515 hours/ns, 7.405 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.81 | 134.81 | 134.81 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051943 | 0.051943 | 0.051943 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1687 | 0.1687 | 0.1687 | 0.0 | 0.12 Other | | 0.02325 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716222.0 ave 716222 max 716222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716222 Ave neighs/atom = 179.05550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.229688042829, Press = -0.488115471799424 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13861.089 -13861.089 -14010.873 -14010.873 289.76634 289.76634 47928.673 47928.673 -447.84929 -447.84929 28000 -13858.358 -13858.358 -14009.667 -14009.667 292.71817 292.71817 47856.737 47856.737 1728.862 1728.862 Loop time of 132.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.888 hours/ns, 7.530 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.54 | 132.54 | 132.54 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051544 | 0.051544 | 0.051544 | 0.0 | 0.04 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.18798 | 0.18798 | 0.18798 | 0.0 | 0.14 Other | | 0.02056 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715540.0 ave 715540 max 715540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715540 Ave neighs/atom = 178.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.256163336355, Press = 2.21566173011099 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13858.358 -13858.358 -14009.667 -14009.667 292.71817 292.71817 47856.737 47856.737 1728.862 1728.862 29000 -13857.529 -13857.529 -14006.309 -14006.309 287.82374 287.82374 47978.765 47978.765 -1401.9804 -1401.9804 Loop time of 135.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.563 hours/ns, 7.395 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.94 | 134.94 | 134.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052909 | 0.052909 | 0.052909 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18785 | 0.18785 | 0.18785 | 0.0 | 0.14 Other | | 0.04086 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716428.0 ave 716428 max 716428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716428 Ave neighs/atom = 179.10700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283809356141, Press = -1.21473603140081 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13857.529 -13857.529 -14006.309 -14006.309 287.82374 287.82374 47978.765 47978.765 -1401.9804 -1401.9804 30000 -13857.014 -13857.014 -14008.151 -14008.151 292.38419 292.38419 47895.539 47895.539 853.08339 853.08339 Loop time of 133.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.995 hours/ns, 7.508 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.91 | 132.91 | 132.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078896 | 0.078896 | 0.078896 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 0.13 Other | | 0.02095 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715608.0 ave 715608 max 715608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715608 Ave neighs/atom = 178.90200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283340473855, Press = 1.59495415280652 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13857.014 -13857.014 -14008.151 -14008.151 292.38419 292.38419 47895.539 47895.539 853.08339 853.08339 31000 -13854.887 -13854.887 -14008.001 -14008.001 296.20883 296.20883 47948.767 47948.767 -499.93651 -499.93651 Loop time of 135.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.509 hours/ns, 7.406 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.77 | 134.77 | 134.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051896 | 0.051896 | 0.051896 | 0.0 | 0.04 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.19333 | 0.19333 | 0.19333 | 0.0 | 0.14 Other | | 0.02069 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716028.0 ave 716028 max 716028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716028 Ave neighs/atom = 179.00700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.281760429822, Press = -0.237242636501898 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13854.887 -13854.887 -14008.001 -14008.001 296.20883 296.20883 47948.767 47948.767 -499.93651 -499.93651 32000 -13858.258 -13858.258 -14007.72 -14007.72 289.14381 289.14381 47899.342 47899.342 769.19058 769.19058 Loop time of 132.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.894 hours/ns, 7.529 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.51 | 132.51 | 132.51 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051867 | 0.051867 | 0.051867 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22933 | 0.22933 | 0.22933 | 0.0 | 0.17 Other | | 0.02082 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave e 8195 max 8195 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: 716426.0 ave 716426 max 716426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716426 Ave neighs/atom = 179.10650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.611026366948, Press = 0.950305259079176 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13837.628 -13837.628 -13996.446 -13996.446 307.24436 307.24436 47968.677 47968.677 255.39114 255.39114 33000 -13836.676 -13836.676 -13999.969 -13999.969 315.90206 315.90206 48011.576 48011.576 -1314.8985 -1314.8985 Loop time of 134.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.240 hours/ns, 7.459 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.8 | 133.8 | 133.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051543 | 0.051543 | 0.051543 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.1878 | 0.1878 | 0.1878 | 0.0 | 0.14 Other | | 0.02091 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716012.0 ave 716012 max 716012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716012 Ave neighs/atom = 179.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520730566639, Press = -1.40645809603039 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13836.676 -13836.676 -13999.969 -13999.969 315.90206 315.90206 48011.576 48011.576 -1314.8985 -1314.8985 34000 -13838.95 -13838.95 -14000.416 -14000.416 312.36637 312.36637 47950.008 47950.008 516.53102 516.53102 Loop time of 124.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.566 hours/ns, 8.036 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.2 | 124.2 | 124.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051514 | 0.051514 | 0.051514 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.13 Other | | 0.02017 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715246.0 ave 715246 max 715246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715246 Ave neighs/atom = 178.81150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50064791014, Press = -1.14020183438299 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13838.95 -13838.95 -14000.416 -14000.416 312.36637 312.36637 47950.008 47950.008 516.53102 516.53102 35000 -13836.896 -13836.896 -13996.569 -13996.569 308.89731 308.89731 47975.999 47975.999 153.26914 153.26914 Loop time of 123.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.361 hours/ns, 8.084 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.46 | 123.46 | 123.46 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051271 | 0.051271 | 0.051271 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 0.14 Other | | 0.02061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715882.0 ave 715882 max 715882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715882 Ave neighs/atom = 178.97050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428235495018, Press = -0.562970639401835 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13836.896 -13836.896 -13996.569 -13996.569 308.89731 308.89731 47975.999 47975.999 153.26914 153.26914 36000 -13833.137 -13833.137 -13997.966 -13997.966 318.87393 318.87393 47983.987 47983.987 -161.9208 -161.9208 Loop time of 124.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.620 hours/ns, 8.024 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.39 | 124.39 | 124.39 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051845 | 0.051845 | 0.051845 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.13 Other | | 0.02061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715670.0 ave 715670 max 715670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715670 Ave neighs/atom = 178.91750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.451465245533, Press = -0.939348906190167 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13833.137 -13833.137 -13997.966 -13997.966 318.87393 318.87393 47983.987 47983.987 -161.9208 -161.9208 37000 -13836.644 -13836.644 -13998.368 -13998.368 312.8661 312.8661 47980.407 47980.407 -156.73848 -156.73848 Loop time of 126.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.129 hours/ns, 7.907 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.23 | 126.23 | 126.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051385 | 0.051385 | 0.051385 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.13 Other | | 0.02017 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715884.0 ave 715884 max 715884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715884 Ave neighs/atom = 178.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.473293377478, Press = -0.933364779331266 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13836.644 -13836.644 -13998.368 -13998.368 312.8661 312.8661 47980.407 47980.407 -156.73848 -156.73848 38000 -13837.8 -13837.8 -13998.549 -13998.549 310.98034 310.98034 47974.856 47974.856 -138.05977 -138.05977 Loop time of 124.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.448 hours/ns, 8.064 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.77 | 123.77 | 123.77 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051916 | 0.051916 | 0.051916 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.13 Other | | 0.02041 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715846.0 ave 715846 max 715846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715846 Ave neighs/atom = 178.96150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472478513372, Press = -0.747582554836274 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13837.8 -13837.8 -13998.549 -13998.549 310.98034 310.98034 47974.856 47974.856 -138.05977 -138.05977 39000 -13828.329 -13828.329 -13993.95 -13993.95 320.40466 320.40466 48016.045 48016.045 -667.22354 -667.22354 Loop time of 125.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.883 hours/ns, 7.963 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.34 | 125.34 | 125.34 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052015 | 0.052015 | 0.052015 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.13 Other | | 0.02048 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716152.0 ave 716152 max 716152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716152 Ave neighs/atom = 179.03800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499724014735, Press = -0.685496542607897 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13828.329 -13828.329 -13993.95 -13993.95 320.40466 320.40466 48016.045 48016.045 -667.22354 -667.22354 40000 -13838.258 -13838.258 -13998.8 -13998.8 310.57944 310.57944 47977.953 47977.953 -219.06772 -219.06772 Loop time of 127.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.369 hours/ns, 7.854 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.07 | 127.07 | 127.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067494 | 0.067494 | 0.067494 | 0.0 | 0.05 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.13 Other | | 0.02036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715620.0 ave 715620 max 715620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715620 Ave neighs/atom = 178.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520655448402, Press = -2.27147497080625 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13838.258 -13838.258 -13998.8 -13998.8 310.57944 310.57944 47977.953 47977.953 -219.06772 -219.06772 41000 -13838.601 -13838.601 -14001.748 -14001.748 315.61985 315.61985 47907.619 47907.619 1463.645 1463.645 Loop time of 125.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.867 hours/ns, 7.967 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 | 125.25 | 125.25 | 125.25 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051499 | 0.051499 | 0.051499 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20344 | 0.20344 | 0.20344 | 0.0 | 0.16 Other | | 0.02026 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715630.0 ave 715630 max 715630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715630 Ave neighs/atom = 178.90750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499742049123, Press = -0.352379317144034 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13838.601 -13838.601 -14001.748 -14001.748 315.61985 315.61985 47907.619 47907.619 1463.645 1463.645 42000 -13834.133 -13834.133 -13996.683 -13996.683 314.46456 314.46456 48007.335 48007.335 -926.08409 -926.08409 Loop time of 128.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.556 hours/ns, 7.812 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.76 | 127.76 | 127.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051153 | 0.051153 | 0.051153 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.13 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716544.0 ave 716544 max 716544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716544 Ave neighs/atom = 179.13600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433791831874, Press = 0.177574726486868 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13834.133 -13834.133 -13996.683 -13996.683 314.46456 314.46456 48007.335 48007.335 -926.08409 -926.08409 43000 -13833.087 -13833.087 -13997.466 -13997.466 318.00276 318.00276 48007.509 48007.509 -904.29331 -904.29331 Loop time of 125.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.888 hours/ns, 7.962 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 | 125.34 | 125.34 | 125.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071169 | 0.071169 | 0.071169 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.13 Other | | 0.02011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716040.0 ave 716040 max 716040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716040 Ave neighs/atom = 179.01000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435451439317, Press = -1.6213186019202 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13833.087 -13833.087 -13997.466 -13997.466 318.00276 318.00276 48007.509 48007.509 -904.29331 -904.29331 44000 -13839.404 -13839.404 -14000.961 -14000.961 312.54356 312.54356 47931.014 47931.014 790.67653 790.67653 Loop time of 127.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.357 hours/ns, 7.856 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.04 | 127.04 | 127.04 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051645 | 0.051645 | 0.051645 | 0.0 | 0.04 Output | 6.47e-05 | 6.47e-05 | 6.47e-05 | 0.0 | 0.00 Modify | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.13 Other | | 0.02037 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715922.0 ave 715922 max 715922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715922 Ave neighs/atom = 178.98050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394164866855, Press = -0.813010237115027 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13839.404 -13839.404 -14000.961 -14000.961 312.54356 312.54356 47931.014 47931.014 790.67653 790.67653 45000 -13833.331 -13833.331 -13998.476 -13998.476 319.48429 319.48429 47979.874 47979.874 -119.90992 -119.90992 Loop time of 127.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.373 hours/ns, 7.853 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.09 | 127.09 | 127.09 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062048 | 0.062048 | 0.062048 | 0.0 | 0.05 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.13 Other | | 0.02036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716570.0 ave 716570 max 716570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716570 Ave neighs/atom = 179.14250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378017422644, Press = -0.237365177748138 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13833.331 -13833.331 -13998.476 -13998.476 319.48429 319.48429 47979.874 47979.874 -119.90992 -119.90992 46000 -13837.018 -13837.018 -14000.588 -14000.588 316.43725 316.43725 47986.532 47986.532 -620.17223 -620.17223 Loop time of 126.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.148 hours/ns, 7.903 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 | 126.29 | 126.29 | 126.29 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0513 | 0.0513 | 0.0513 | 0.0 | 0.04 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.13 Other | | 0.0204 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715868.0 ave 715868 max 715868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715868 Ave neighs/atom = 178.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385391481178, Press = -0.819626530154036 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13837.018 -13837.018 -14000.588 -14000.588 316.43725 316.43725 47986.532 47986.532 -620.17223 -620.17223 47000 -13830.96 -13830.96 -13996.719 -13996.719 320.67231 320.67231 47968.368 47968.368 512.92108 512.92108 Loop time of 122.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.014 hours/ns, 8.166 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.22 | 122.22 | 122.22 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050704 | 0.050704 | 0.050704 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.14 Other | | 0.02023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715742.0 ave 715742 max 715742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715742 Ave neighs/atom = 178.93550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429845089769, Press = -1.13930831135179 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13830.96 -13830.96 -13996.719 -13996.719 320.67231 320.67231 47968.368 47968.368 512.92108 512.92108 48000 -13838.959 -13838.959 -13997.483 -13997.483 306.67425 306.67425 47956.392 47956.392 538.50547 538.50547 Loop time of 117.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.515 hours/ns, 8.543 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 | 116.82 | 116.82 | 116.82 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050391 | 0.050391 | 0.050391 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.14 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716208.0 ave 716208 max 716208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716208 Ave neighs/atom = 179.05200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.440118571859, Press = 0.441868298772789 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13838.959 -13838.959 -13997.483 -13997.483 306.67425 306.67425 47956.392 47956.392 538.50547 538.50547 49000 -13836.636 -13836.636 -13997.435 -13997.435 311.07643 311.07643 48042.337 48042.337 -1859.2961 -1859.2961 Loop time of 111.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.049 hours/ns, 8.947 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.55 | 111.55 | 111.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049196 | 0.049196 | 0.049196 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.15968 | 0.15968 | 0.15968 | 0.0 | 0.14 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715982.0 ave 715982 max 715982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715982 Ave neighs/atom = 178.99550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428105286386, Press = -1.11598448954703 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13836.636 -13836.636 -13997.435 -13997.435 311.07643 311.07643 48042.337 48042.337 -1859.2961 -1859.2961 50000 -13838.717 -13838.717 -14002.353 -14002.353 316.56451 316.56451 47941.17 47941.17 409.33032 409.33032 Loop time of 112.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.389 hours/ns, 8.850 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 | 112.77 | 112.77 | 112.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049706 | 0.049706 | 0.049706 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15989 | 0.15989 | 0.15989 | 0.0 | 0.14 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715378.0 ave 715378 max 715378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715378 Ave neighs/atom = 178.84450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360491695637, Press = -1.73221387915678 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13838.717 -13838.717 -14002.353 -14002.353 316.56451 316.56451 47941.17 47941.17 409.33032 409.33032 51000 -13833.994 -13833.994 -13997.092 -13997.092 315.52488 315.52488 47963.395 47963.395 427.52827 427.52827 Loop time of 112.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.338 hours/ns, 8.864 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 | 112.59 | 112.59 | 112.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049531 | 0.049531 | 0.049531 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.14 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716358.0 ave 716358 max 716358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716358 Ave neighs/atom = 179.08950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365021887832, Press = -0.00745679802021813 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13833.994 -13833.994 -13997.092 -13997.092 315.52488 315.52488 47963.395 47963.395 427.52827 427.52827 52000 -13836.985 -13836.985 -14000.297 -14000.297 315.93818 315.93818 47986.266 47986.266 -626.62439 -626.62439 Loop time of 112.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.364 hours/ns, 8.857 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 | 112.68 | 112.68 | 112.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049344 | 0.049344 | 0.049344 | 0.0 | 0.04 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.14 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716224.0 ave 716224 max 716224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716224 Ave neighs/atom = 179.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368622786692, Press = -0.447633949776857 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13836.985 -13836.985 -14000.297 -14000.297 315.93818 315.93818 47986.266 47986.266 -626.62439 -626.62439 53000 -13838.276 -13838.276 -13998.997 -13998.997 310.9241 310.9241 47977.615 47977.615 -262.17425 -262.17425 Loop time of 113.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.484 hours/ns, 8.823 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 | 113.11 | 113.11 | 113.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049808 | 0.049808 | 0.049808 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.14 Other | | 0.01962 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715884.0 ave 715884 max 715884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715884 Ave neighs/atom = 178.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40065219131, Press = -1.02834404904462 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13838.276 -13838.276 -13998.997 -13998.997 310.9241 310.9241 47977.615 47977.615 -262.17425 -262.17425 54000 -13835.413 -13835.413 -13999.301 -13999.301 317.05294 317.05294 47953.51 47953.51 443.49444 443.49444 Loop time of 112.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.354 hours/ns, 8.859 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 | 112.64 | 112.64 | 112.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049405 | 0.049405 | 0.049405 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.14 Other | | 0.01955 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715966.0 ave 715966 max 715966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715966 Ave neighs/atom = 178.99150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400071964131, Press = -0.435215326772903 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13835.413 -13835.413 -13999.301 -13999.301 317.05294 317.05294 47953.51 47953.51 443.49444 443.49444 55000 -13839.535 -13839.535 -13999.309 -13999.309 309.09458 309.09458 48035.93 48035.93 -1948.6022 -1948.6022 Loop time of 113.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.452 hours/ns, 8.832 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 | 113 | 113 | 113 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049711 | 0.049711 | 0.049711 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.14 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716278.0 ave 716278 max 716278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716278 Ave neighs/atom = 179.06950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403074637034, Press = -0.37412135685148 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13839.535 -13839.535 -13999.309 -13999.309 309.09458 309.09458 48035.93 48035.93 -1948.6022 -1948.6022 56000 -13835.049 -13835.049 -13996.064 -13996.064 311.4941 311.4941 47963.673 47963.673 397.46047 397.46047 Loop time of 113.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.656 hours/ns, 8.775 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 | 113.73 | 113.73 | 113.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049586 | 0.049586 | 0.049586 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.14 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715332.0 ave 715332 max 715332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715332 Ave neighs/atom = 178.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.3706185431, Press = -1.90681112772051 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13835.049 -13835.049 -13996.064 -13996.064 311.4941 311.4941 47963.673 47963.673 397.46047 397.46047 57000 -13838.199 -13838.199 -13999.596 -13999.596 312.23347 312.23347 47933.558 47933.558 924.38885 924.38885 Loop time of 113.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.444 hours/ns, 8.834 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 | 112.97 | 112.97 | 112.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049521 | 0.049521 | 0.049521 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.14 Other | | 0.01947 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716248.0 ave 716248 max 716248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716248 Ave neighs/atom = 179.06200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.356559426585, Press = -0.101246571825886 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13838.199 -13838.199 -13999.596 -13999.596 312.23347 312.23347 47933.558 47933.558 924.38885 924.38885 58000 -13836.349 -13836.349 -13996.805 -13996.805 310.41223 310.41223 48000.303 48000.303 -710.17429 -710.17429 Loop time of 112.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.332 hours/ns, 8.866 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 | 112.57 | 112.57 | 112.57 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050184 | 0.050184 | 0.050184 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.14 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716360.0 ave 716360 max 716360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716360 Ave neighs/atom = 179.09000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.30743394779, Press = -0.517497471341289 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13836.349 -13836.349 -13996.805 -13996.805 310.41223 310.41223 48000.303 48000.303 -710.17429 -710.17429 59000 -13840.101 -13840.101 -14000.898 -14000.898 311.07213 311.07213 47949.974 47949.974 387.35476 387.35476 Loop time of 112.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.378 hours/ns, 8.853 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 | 112.73 | 112.73 | 112.73 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04989 | 0.04989 | 0.04989 | 0.0 | 0.04 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.14 Other | | 0.01966 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715880.0 ave 715880 max 715880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715880 Ave neighs/atom = 178.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.290733829345, Press = -0.65828602703199 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13840.101 -13840.101 -14000.898 -14000.898 311.07213 311.07213 47949.974 47949.974 387.35476 387.35476 60000 -13837.08 -13837.08 -13999.218 -13999.218 313.66728 313.66728 48008.981 48008.981 -1150.3413 -1150.3413 Loop time of 112.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.352 hours/ns, 8.860 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 | 112.64 | 112.64 | 112.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04966 | 0.04966 | 0.04966 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.14 Other | | 0.01959 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716186.0 ave 716186 max 716186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716186 Ave neighs/atom = 179.04650 Neighbor list builds = 0 Dangerous builds = 0 47973.2592464122 LAMMPS calculation completed