LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 Created orthogonal box = (0 0 0) to (36.1493 36.1493 36.1493) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000526905 secs Initial system volume: 47238.6964763732 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13999.003 -13999.003 -14160.873 -14160.873 313.15 313.15 47238.696 47238.696 3660.0362 3660.0362 1000 -13823.4 -13823.4 -13988.638 -13988.638 319.66425 319.66425 47990.982 47990.982 -762.2122 -762.2122 Loop time of 25.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.390 ns/day, 7.080 hours/ns, 39.236 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.992 | 24.992 | 24.992 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33109 | 0.33109 | 0.33109 | 0.0 | 1.30 Other | | 0.04115 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13823.4 -13823.4 -13988.638 -13988.638 319.66425 319.66425 47990.982 47990.982 -762.2122 -762.2122 2000 -13838.764 -13838.764 -13998.853 -13998.853 309.70293 309.70293 47923.909 47923.909 -99.150525 -99.150525 Loop time of 27.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.182 ns/day, 7.541 hours/ns, 36.834 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.548 | 26.548 | 26.548 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.58 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38359 | 0.38359 | 0.38359 | 0.0 | 1.41 Other | | 0.06058 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584442 ave 584442 max 584442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584442 Ave neighs/atom = 146.111 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13818.209 -13818.209 -13988.546 -13988.546 329.52863 329.52863 47987.103 47987.103 -628.46638 -628.46638 3000 -13807.347 -13807.347 -13978.265 -13978.265 330.65203 330.65203 48032.628 48032.628 -823.69857 -823.69857 Loop time of 27.4694 on 1 procs for 1000 steps with 4000 atoms Performance: 3.145 ns/day, 7.630 hours/ns, 36.404 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.903 | 26.903 | 26.903 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39142 | 0.39142 | 0.39142 | 0.0 | 1.42 Other | | 0.06135 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585252 ave 585252 max 585252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585252 Ave neighs/atom = 146.313 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13807.347 -13807.347 -13978.265 -13978.265 330.65203 330.65203 48032.628 48032.628 -823.69857 -823.69857 4000 -13818.051 -13818.051 -13986.465 -13986.465 325.80728 325.80728 47967 47967 228.53294 228.53294 Loop time of 27.5759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.660 hours/ns, 36.264 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.92 | 26.92 | 26.92 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4712 | 0.4712 | 0.4712 | 0.0 | 1.71 Other | | 0.06122 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585938 ave 585938 max 585938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585938 Ave neighs/atom = 146.484 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13818.051 -13818.051 -13986.465 -13986.465 325.80728 325.80728 47967 47967 228.53294 228.53294 5000 -13807.524 -13807.524 -13982.163 -13982.163 337.84966 337.84966 47954.77 47954.77 1141.2083 1141.2083 Loop time of 27.7786 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.716 hours/ns, 35.999 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Secion | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.205 | 27.205 | 27.205 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13002 | 0.13002 | 0.13002 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40161 | 0.40161 | 0.40161 | 0.0 | 1.45 Other | | 0.02138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585060 ave 585060 max 585060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585060 Ave neighs/atom = 146.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.542787436696, Press = 608.283363881629 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13829.319 -13829.319 -13990.175 -13990.175 311.18593 311.18593 47960.144 47960.144 -149.34037 -149.34037 6000 -13836.657 -13836.657 -13996.078 -13996.078 308.41178 308.41178 47952.271 47952.271 -660.33996 -660.33996 Loop time of 27.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 3.179 ns/day, 7.550 hours/ns, 36.792 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.698 | 26.698 | 26.698 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054067 | 0.054067 | 0.054067 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38627 | 0.38627 | 0.38627 | 0.0 | 1.42 Other | | 0.04145 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585428 ave 585428 max 585428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585428 Ave neighs/atom = 146.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056069024786, Press = -18.1437697579752 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13836.657 -13836.657 -13996.078 -13996.078 308.41178 308.41178 47952.271 47952.271 -660.33996 -660.33996 7000 -13832.184 -13832.184 -13996.23 -13996.23 317.35787 317.35787 47891.939 47891.939 1234.6722 1234.6722 Loop time of 27.3805 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.606 hours/ns, 36.522 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.829 | 26.829 | 26.829 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.52 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34631 | 0.34631 | 0.34631 | 0.0 | 1.26 Other | | 0.06137 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585296 ave 585296 max 585296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585296 Ave neighs/atom = 146.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450766600698, Press = 29.9524983648355 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13832.184 -13832.184 -13996.23 -13996.23 317.35787 317.35787 47891.939 47891.939 1234.6722 1234.6722 8000 -13833.453 -13833.453 -13994.078 -13994.078 310.73953 310.73953 47978.58 47978.58 -1146.6663 -1146.6663 Loop time of 25.9309 on 1 procs for 1000 steps with 4000 atoms Performance: 3.332 ns/day, 7.203 hours/ns, 38.564 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.341 | 25.341 | 25.341 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093931 | 0.093931 | 0.093931 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4745 | 0.4745 | 0.4745 | 0.0 | 1.83 Other | | 0.02129 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586026 ave 586026 max 586026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586026 Ave neighs/atom = 146.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.155013765152, Press = 13.1759288609409 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13833.453 -13833.453 -13994.078 -13994.078 310.73953 310.73953 47978.58 47978.58 -1146.6663 -1146.6663 9000 -13839.022 -13839.022 -13999.93 -13999.93 311.28703 311.28703 47878.111 47878.111 1200.1291 1200.1291 Loop time of 27.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.607 hours/ns, 36.518 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.725 | 26.725 | 26.725 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48238 | 0.48238 | 0.48238 | 0.0 | 1.76 Other | | 0.06157 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584616 ave 584616 max 584616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584616 Ave neighs/atom = 146.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253891072577, Press = 7.01211901041979 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13839.022 -13839.022 -13999.93 -13999.93 311.28703 311.28703 47878.111 47878.111 1200.1291 1200.1291 10000 -13830.634 -13830.634 -13993.535 -13993.535 315.143 315.143 47969.788 47969.788 -746.45188 -746.45188 Loop time of 24.2628 on 1 procs for 1000 steps with 4000 atoms Performance: 3.561 ns/day, 6.740 hours/ns, 41.215 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.814 | 23.814 | 23.814 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093987 | 0.093987 | 0.093987 | 0.0 | 0.39 Output | 0.0067861 | 0.0067861 | 0.0067861 | 0.0 | 0.03 Modify | 0.30625 | 0.30625 | 0.30625 | 0.0 | 1.26 Other | | 0.04146 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585744 ave 585744 max 585744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585744 Ave neighs/atom = 146.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.055018358719, Press = 13.4997097674528 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13830.634 -13830.634 -13993.535 -13993.535 315.143 315.143 47969.788 47969.788 -746.45188 -746.45188 11000 -13835.232 -13835.232 -13995.258 -13995.258 309.58166 309.58166 47917.085 47917.085 550.11101 550.11101 Loop time of 23.7879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.632 ns/day, 6.608 hours/ns, 42.038 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.287 | 23.287 | 23.287 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073878 | 0.073878 | 0.073878 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38531 | 0.38531 | 0.38531 | 0.0 | 1.62 Other | | 0.04153 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584706 ave 584706 max 584706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584706 Ave neighs/atom = 146.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518182543483, Press = -2.17050802417032 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13835.232 -13835.232 -13995.258 -13995.258 309.58166 309.58166 47917.085 47917.085 550.11101 550.11101 12000 -13831.697 -13831.697 -13993.72 -13993.72 313.44308 313.44308 47922.409 47922.409 629.52772 629.52772 Loop time of 23.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.631 ns/day, 6.609 hours/ns, 42.031 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.33 | 23.33 | 23.33 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24572 | 0.24572 | 0.24572 | 0.0 | 1.03 Other | | 0.06162 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585376 ave 585376 max 585376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585376 Ave neighs/atom = 146.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405581590913, Press = 10.1277854139778 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13831.697 -13831.697 -13993.72 -13993.72 313.44308 313.44308 47922.409 47922.409 629.52772 629.52772 13000 -13838.882 -13838.882 -13996.994 -13996.994 305.87834 305.87834 47969.509 47969.509 -1207.8202 -1207.8202 Loop time of 23.4658 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.518 hours/ns, 42.615 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.006 | 23.006 | 23.006 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2844 | 0.2844 | 0.2844 | 0.0 | 1.21 Other | | 0.04139 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585526 ave 585526 max 585526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585526 Ave neighs/atom = 146.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.124397535813, Press = 0.520782503728668 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13838.882 -13838.882 -13996.994 -13996.994 305.87834 305.87834 47969.509 47969.509 -1207.8202 -1207.8202 14000 -13832.418 -13832.418 -13995.739 -13995.739 315.95478 315.95478 47903.7 47903.7 930.38018 930.38018 Loop time of 23.5645 on 1 procs for 1000 steps with 4000 atoms Performance: 3.667 ns/day, 6.546 hours/ns, 42.437 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.06 | 23.06 | 23.06 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14384 | 0.14384 | 0.14384 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2953 | 0.2953 | 0.2953 | 0.0 | 1.25 Other | | 0.0653 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584000 ave 584000 max 584000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584000 Ave neighs/atom = 146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.053546974981, Press = 3.04334928093041 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13832.418 -13832.418 -13995.739 -13995.739 315.95478 315.95478 47903.7 47903.7 930.38018 930.38018 15000 -13829.023 -13829.023 -13994.432 -13994.432 319.99594 319.99594 47967.582 47967.582 -755.63305 -755.63305 Loop time of 23.6166 on 1 procs for 1000 steps with 4000 atoms Performance: 3.658 ns/day, 6.560 hours/ns, 42.343 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.156 | 23.156 | 23.156 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28492 | 0.28492 | 0.28492 | 0.0 | 1.21 Other | | 0.06145 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585568 ave 585568 max 585568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585568 Ave neighs/atom = 146.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.995884291782, Press = 6.67177544834265 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13829.023 -13829.023 -13994.432 -13994.432 319.99594 319.99594 47967.582 47967.582 -755.63305 -755.63305 16000 -13835.403 -13835.403 -13996.578 -13996.578 311.80429 311.80429 47934.541 47934.541 -80.684105 -80.684105 Loop time of 22.3896 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.664 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.949 | 21.949 | 21.949 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093877 | 0.093877 | 0.093877 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30561 | 0.30561 | 0.30561 | 0.0 | 1.36 Other | | 0.04142 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584792 ave 584792 max 584792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584792 Ave neighs/atom = 146.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.13987755477, Press = -0.355130413575666 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13835.403 -13835.403 -13996.578 -13996.578 311.80429 311.80429 47934.541 47934.541 -80.684105 -80.684105 17000 -13828.567 -13828.567 -13993.18 -13993.18 318.45481 318.45481 47898.349 47898.349 1422.2698 1422.2698 Loop time of 25.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 3.328 ns/day, 7.211 hours/ns, 38.523 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.447 | 25.447 | 25.447 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054523 | 0.054523 | 0.054523 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3948 | 0.3948 | 0.3948 | 0.0 | 1.52 Other | | 0.0617 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585234 ave 585234 max 585234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585234 Ave neighs/atom = 146.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279975059524, Press = 4.64768344721195 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13828.567 -13828.567 -13993.18 -13993.18 318.45481 318.45481 47898.349 47898.349 1422.2698 1422.2698 18000 -13835.31 -13835.31 -13992.897 -13992.897 304.86295 304.86295 48012.863 48012.863 -2093.0904 -2093.0904 Loop time of 26.1854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.274 hours/ns, 38.189 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.652 | 25.652 | 25.652 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37864 | 0.37864 | 0.37864 | 0.0 | 1.45 Other | | 0.04143 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586394 ave 586394 max 586394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586394 Ave neighs/atom = 146.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.317002105306, Press = 2.70771600031513 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13835.31 -13835.31 -13992.897 -13992.897 304.86295 304.86295 48012.863 48012.863 -2093.0904 -2093.0904 19000 -13835.312 -13835.312 -14000.1 -14000.1 318.79319 318.79319 47873.891 47873.891 1405.2428 1405.2428 Loop time of 26.6799 on 1 procs for 1000 steps with 4000 atoms Performance: 3.238 ns/day, 7.411 hours/ns, 37.481 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.187 | 26.187 | 26.187 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33771 | 0.33771 | 0.33771 | 0.0 | 1.27 Other | | 0.04127 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583854 ave 583854 max 583854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583854 Ave neighs/atom = 145.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.319564275599, Press = -0.721540696399133 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13835.312 -13835.312 -14000.1 -14000.1 318.79319 318.79319 47873.891 47873.891 1405.2428 1405.2428 20000 -13828.475 -13828.475 -13993.11 -13993.11 318.49622 318.49622 47942.813 47942.813 120.20059 120.20059 Loop time of 27.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 3.157 ns/day, 7.602 hours/ns, 36.542 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.744 | 26.744 | 26.744 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46686 | 0.46686 | 0.46686 | 0.0 | 1.71 Other | | 0.02138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585286 ave 585286 max 585286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585286 Ave neighs/atom = 146.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331854441367, Press = 3.4549904259212 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13828.475 -13828.475 -13993.11 -13993.11 318.49622 318.49622 47942.813 47942.813 120.20059 120.20059 21000 -13834.146 -13834.146 -13994.864 -13994.864 310.92004 310.92004 47940.586 47940.586 -69.016166 -69.016166 Loop time of 24.2435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.564 ns/day, 6.734 hours/ns, 41.248 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.719 | 23.719 | 23.719 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32879 | 0.32879 | 0.32879 | 0.0 | 1.36 Other | | 0.08152 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584880 ave 584880 max 584880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584880 Ave neighs/atom = 146.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365254304829, Press = 1.31317112148181 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13834.146 -13834.146 -13994.864 -13994.864 310.92004 310.92004 47940.586 47940.586 -69.016166 -69.016166 22000 -13837.283 -13837.283 -13996.351 -13996.351 307.72742 307.72742 47913.858 47913.858 485.63026 485.63026 Loop time of 26.3479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.319 hours/ns, 37.954 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.953 | 25.953 | 25.953 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073634 | 0.073634 | 0.073634 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29936 | 0.29936 | 0.29936 | 0.0 | 1.14 Other | | 0.02161 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584766 ave 584766 max 584766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584766 Ave neighs/atom = 146.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42210238347, Press = 3.29020948352852 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13837.283 -13837.283 -13996.351 -13996.351 307.72742 307.72742 47913.858 47913.858 485.63026 485.63026 23000 -13832.212 -13832.212 -13995.375 -13995.375 315.64849 315.64849 47971.057 47971.057 -1024.2264 -1024.2264 Loop time of 25.9293 on 1 procs for 1000 steps with 4000 atoms Performance: 3.332 ns/day, 7.203 hours/ns, 38.566 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.305 | 25.305 | 25.305 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093551 | 0.093551 | 0.093551 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46916 | 0.46916 | 0.46916 | 0.0 | 1.81 Other | | 0.06178 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585410 ave 585410 max 585410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585410 Ave neighs/atom = 146.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434602340097, Press = -0.528097562437914 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13832.212 -13832.212 -13995.375 -13995.375 315.64849 315.64849 47971.057 47971.057 -1024.2264 -1024.2264 24000 -13832.388 -13832.388 -13995.216 -13995.216 315.00332 315.00332 47878.431 47878.431 1725.1722 1725.1722 Loop time of 25.5399 on 1 procs for 1000 steps with 4000 atoms Performance: 3.383 ns/day, 7.094 hours/ns, 39.154 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.956 | 24.956 | 24.956 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34821 | 0.34821 | 0.34821 | 0.0 | 1.36 Other | | 0.06163 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585020 ave 585020 max 585020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585020 Ave neighs/atom = 146.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39307318571, Press = 3.09779935031044 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13832.388 -13832.388 -13995.216 -13995.216 315.00332 315.00332 47878.431 47878.431 1725.1722 1725.1722 25000 -13838.329 -13838.329 -13995.614 -13995.614 304.2788 304.2788 47971.221 47971.221 -1113.3531 -1113.3531 Loop time of 29.5923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.920 ns/day, 8.220 hours/ns, 33.793 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.959 | 28.959 | 28.959 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14364 | 0.14364 | 0.14364 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44798 | 0.44798 | 0.44798 | 0.0 | 1.51 Other | | 0.04157 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586014 ave 586014 max 586014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586014 Ave neighs/atom = 146.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446247624721, Press = 2.62324004952188 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13838.329 -13838.329 -13995.614 -13995.614 304.2788 304.2788 47971.221 47971.221 -1113.3531 -1113.3531 26000 -13831.021 -13831.021 -13996.867 -13996.867 320.84071 320.84071 47919.251 47919.251 439.22284 439.22284 Loop time of 29.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.088 hours/ns, 34.343 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.595 | 28.595 | 28.595 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053036 | 0.053036 | 0.053036 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42841 | 0.42841 | 0.42841 | 0.0 | 1.47 Other | | 0.04157 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584088 ave 584088 max 584088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584088 Ave neighs/atom = 146.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369965585461, Press = -0.52601697030137 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13831.021 -13831.021 -13996.867 -13996.867 320.84071 320.84071 47919.251 47919.251 439.22284 439.22284 27000 -13837.917 -13837.917 -13998.66 -13998.66 310.97007 310.97007 47918.827 47918.827 162.54167 162.54167 Loop time of 29.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.950 ns/day, 8.135 hours/ns, 34.144 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.576 | 28.576 | 28.576 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 0.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.516 | 0.516 | 0.516 | 0.0 | 1.76 Other | | 0.06156 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584922 ave 584922 max 584922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584922 Ave neighs/atom = 146.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.282411257189, Press = 3.37808642165803 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13837.917 -13837.917 -13998.66 -13998.66 310.97007 310.97007 47918.827 47918.827 162.54167 162.54167 28000 -13829.678 -13829.678 -13993.281 -13993.281 316.50102 316.50102 47970.741 47970.741 -746.33731 -746.33731 Loop time of 28.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.988 ns/day, 8.033 hours/ns, 34.581 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.33 | 28.33 | 28.33 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39231 | 0.39231 | 0.39231 | 0.0 | 1.36 Other | | 0.04145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584870 ave 584870 max 584870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584870 Ave neighs/atom = 146.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266297143691, Press = 0.879537245348456 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13829.678 -13829.678 -13993.281 -13993.281 316.50102 316.50102 47970.741 47970.741 -746.33731 -746.33731 29000 -13837.396 -13837.396 -13997.101 -13997.101 308.96094 308.96094 47921.348 47921.348 157.2548 157.2548 Loop time of 28.8804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.626 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.406 | 28.406 | 28.406 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093942 | 0.093942 | 0.093942 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33861 | 0.33861 | 0.33861 | 0.0 | 1.17 Other | | 0.04154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584230 ave 584230 max 584230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584230 Ave neighs/atom = 146.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.26229148333, Press = 1.07910674864657 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13837.396 -13837.396 -13997.101 -13997.101 308.96094 308.96094 47921.348 47921.348 157.2548 157.2548 30000 -13830.85 -13830.85 -13993.668 -13993.668 314.98243 314.98243 47962.757 47962.757 -543.27862 -543.27862 Loop time of 28.4659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.035 ns/day, 7.907 hours/ns, 35.130 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.877 | 27.877 | 27.877 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41962 | 0.41962 | 0.41962 | 0.0 | 1.47 Other | | 0.04144 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585070 ave 585070 max 585070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585070 Ave neighs/atom = 146.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191137426107, Press = 1.3393540428052 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13830.85 -13830.85 -13993.668 -13993.668 314.98243 314.98243 47962.757 47962.757 -543.27862 -543.27862 31000 -13833.565 -13833.565 -13997.326 -13997.326 316.80637 316.80637 47913.175 47913.175 526.09329 526.09329 Loop time of 27.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.154 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.109 | 27.109 | 27.109 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093293 | 0.093293 | 0.093293 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41626 | 0.41626 | 0.41626 | 0.0 | 1.50 Other | | 0.04133 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584484 ave 584484 max 584484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584484 Ave neighs/atom = 146.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197700432616, Press = 0.953753269723942 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13833.565 -13833.565 -13997.326 -13997.326 316.80637 316.80637 47913.175 47913.175 526.09329 526.09329 32000 -13832.886 -13832.886 -13994.221 -13994.221 312.11389 312.11389 47951.264 47951.264 -314.45196 -314.45196 Loop time of 29.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.367 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.557 | 28.557 | 28.557 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1737 | 0.1737 | 0.1737 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3254 | 0.3254 | 0.3254 | 0.0 | 1.12 Other | | 0.04144 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585112 ave 585112 max 585112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585112 Ave neighs/atom = 146.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268451740425, Press = 2.86818093696767 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13832.886 -13832.886 -13994.221 -13994.221 312.11389 312.11389 47951.264 47951.264 -314.45196 -314.45196 33000 -13829.746 -13829.746 -13993.088 -13993.088 315.99646 315.99646 47961.102 47961.102 -455.05979 -455.05979 Loop time of 28.0317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.787 hours/ns, 35.674 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.398 | 27.398 | 27.398 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17373 | 0.17373 | 0.17373 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40809 | 0.40809 | 0.40809 | 0.0 | 1.46 Other | | 0.05153 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584566 ave 584566 max 584566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584566 Ave neighs/atom = 146.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267220643761, Press = -0.502069516591867 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13829.746 -13829.746 -13993.088 -13993.088 315.99646 315.99646 47961.102 47961.102 -455.05979 -455.05979 34000 -13834.127 -13834.127 -13996.2 -13996.2 313.54133 313.54133 47886.161 47886.161 1428.5129 1428.5129 Loop time of 27.5445 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.305 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.967 | 26.967 | 26.967 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1694 | 0.1694 | 0.1694 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36718 | 0.36718 | 0.36718 | 0.0 | 1.33 Other | | 0.0412 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584714 ave 584714 max 584714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584714 Ave neighs/atom = 146.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304415999731, Press = 2.20164691398637 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13834.127 -13834.127 -13996.2 -13996.2 313.54133 313.54133 47886.161 47886.161 1428.5129 1428.5129 35000 -13830.238 -13830.238 -13990.611 -13990.611 310.25094 310.25094 47968.063 47968.063 -411.99211 -411.99211 Loop time of 26.9344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.482 hours/ns, 37.127 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.282 | 26.282 | 26.282 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14339 | 0.14339 | 0.14339 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46773 | 0.46773 | 0.46773 | 0.0 | 1.74 Other | | 0.0416 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585492 ave 585492 max 585492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585492 Ave neighs/atom = 146.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376917497301, Press = 1.19972086842161 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13830.238 -13830.238 -13990.611 -13990.611 310.25094 310.25094 47968.063 47968.063 -411.99211 -411.99211 36000 -13832.518 -13832.518 -13994.58 -13994.58 313.51974 313.51974 47948.358 47948.358 -254.48951 -254.48951 Loop time of 24.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.248 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.337 | 24.337 | 24.337 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092765 | 0.092765 | 0.092765 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37449 | 0.37449 | 0.37449 | 0.0 | 1.51 Other | | 0.04137 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585150 ave 585150 max 585150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585150 Ave neighs/atom = 146.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38641602876, Press = 0.996733510235045 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13832.518 -13832.518 -13994.58 -13994.58 313.51974 313.51974 47948.358 47948.358 -254.48951 -254.48951 37000 -13833.413 -13833.413 -13997.146 -13997.146 316.7534 316.7534 47933.403 47933.403 -74.135068 -74.135068 Loop time of 24.569 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.825 hours/ns, 40.702 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.95 | 23.95 | 23.95 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1747 | 0.1747 | 0.1747 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36236 | 0.36236 | 0.36236 | 0.0 | 1.47 Other | | 0.08148 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585044 ave 585044 max 585044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585044 Ave neighs/atom = 146.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412607909588, Press = 0.865805325688887 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13833.413 -13833.413 -13997.146 -13997.146 316.7534 316.7534 47933.403 47933.403 -74.135068 -74.135068 38000 -13838.464 -13838.464 -13997.917 -13997.917 308.47211 308.47211 47931.849 47931.849 -85.995778 -85.995778 Loop time of 25.4933 on 1 procs for 1000 steps with 4000 atoms Performance: 3.389 ns/day, 7.081 hours/ns, 39.226 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.89 | 24.89 | 24.89 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13346 | 0.13346 | 0.13346 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40853 | 0.40853 | 0.40853 | 0.0 | 1.60 Other | | 0.06141 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585054 ave 585054 max 585054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585054 Ave neighs/atom = 146.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.344601793051, Press = 0.89170352997916 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13838.464 -13838.464 -13997.917 -13997.917 308.47211 308.47211 47931.849 47931.849 -85.995778 -85.995778 39000 -13830.647 -13830.647 -13993.495 -13993.495 315.04021 315.04021 47943.078 47943.078 20.54458 20.54458 Loop time of 25.9442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.544 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.531 | 25.531 | 25.531 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073785 | 0.073785 | 0.073785 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31773 | 0.31773 | 0.31773 | 0.0 | 1.22 Other | | 0.02137 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584684 ave 584684 max 584684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584684 Ave neighs/atom = 146.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.339348551843, Press = 0.859118056393981 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13830.647 -13830.647 -13993.495 -13993.495 315.04021 315.04021 47943.078 47943.078 20.54458 20.54458 40000 -13837.168 -13837.168 -13999.139 -13999.139 313.34394 313.34394 47913.395 47913.395 243.90996 243.90996 Loop time of 24.4747 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.799 hours/ns, 40.859 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.891 | 23.891 | 23.891 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37801 | 0.37801 | 0.37801 | 0.0 | 1.54 Other | | 0.07172 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585498 ave 585498 max 585498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585498 Ave neighs/atom = 146.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362445628055, Press = 0.573173678379707 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13837.168 -13837.168 -13999.139 -13999.139 313.34394 313.34394 47913.395 47913.395 243.90996 243.90996 41000 -13830.686 -13830.686 -13995.384 -13995.384 318.61865 318.61865 47945.925 47945.925 -258.71182 -258.71182 Loop time of 24.6606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.850 hours/ns, 40.550 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.167 | 24.167 | 24.167 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13413 | 0.13413 | 0.13413 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29742 | 0.29742 | 0.29742 | 0.0 | 1.21 Other | | 0.06165 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585396 ave 585396 max 585396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585396 Ave neighs/atom = 146.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.333976158827, Press = 0.535887430225791 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13830.686 -13830.686 -13995.384 -13995.384 318.61865 318.61865 47945.925 47945.925 -258.71182 -258.71182 42000 -13838.085 -13838.085 -13997.992 -13997.992 309.35016 309.35016 47914.744 47914.744 284.71504 284.71504 Loop time of 25.617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.373 ns/day, 7.116 hours/ns, 39.037 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.949 | 24.949 | 24.949 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45358 | 0.45358 | 0.45358 | 0.0 | 1.77 Other | | 0.0614 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584928 ave 584928 max 584928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584928 Ave neighs/atom = 146.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307832874095, Press = 0.590259760138173 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13838.085 -13838.085 -13997.992 -13997.992 309.35016 309.35016 47914.744 47914.744 284.71504 284.71504 43000 -13833.55 -13833.55 -13994.239 -13994.239 310.86272 310.86272 47973.034 47973.034 -937.9102 -937.9102 Loop time of 24.2761 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.743 hours/ns, 41.193 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.629 | 23.629 | 23.629 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43123 | 0.43123 | 0.43123 | 0.0 | 1.78 Other | | 0.06162 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585406 ave 585406 max 585406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585406 Ave neighs/atom = 146.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257816406578, Press = 1.46770569900846 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13833.55 -13833.55 -13994.239 -13994.239 310.86272 310.86272 47973.034 47973.034 -937.9102 -937.9102 44000 -13835.578 -13835.578 -13997.866 --13896.421 -14026.562 -14026.562 251.76712 251.76712 47812.022 47812.022 -296.9302 -296.9302 Loop time of 24.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.519 ns/day, 6.819 hours/ns, 40.734 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.927 | 23.927 | 23.927 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.70 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.40787 | 0.40787 | 0.40787 | 0.0 | 1.66 Other | | 0.04139 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584146 ave 584146 max 584146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584146 Ave neighs/atom = 146.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966480078628, Press = 0.433312508432222 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13896.421 -13896.421 -14026.562 -14026.562 251.76712 251.76712 47812.022 47812.022 -296.9302 -296.9302 45000 -13899.89 -13899.89 -14031.14 -14031.14 253.9127 253.9127 47803.704 47803.704 -530.00344 -530.00344 Loop time of 22.719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.016 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.186 | 22.186 | 22.186 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33802 | 0.33802 | 0.33802 | 0.0 | 1.49 Other | | 0.04122 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583838 ave 583838 max 583838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583838 Ave neighs/atom = 145.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939542227222, Press = 0.126643565705712 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13899.89 -13899.89 -14031.14 -14031.14 253.9127 253.9127 47803.704 47803.704 -530.00344 -530.00344 46000 -13897.551 -13897.551 -14028.218 -14028.218 252.78251 252.78251 47795.08 47795.08 -11.161698 -11.161698 Loop time of 19.4811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.411 hours/ns, 51.332 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.156 | 19.156 | 19.156 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073463 | 0.073463 | 0.073463 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22993 | 0.22993 | 0.22993 | 0.0 | 1.18 Other | | 0.02157 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583362 ave 583362 max 583362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583362 Ave neighs/atom = 145.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919413740508, Press = 0.102695404502049 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13897.551 -13897.551 -14028.218 -14028.218 252.78251 252.78251 47795.08 47795.08 -11.161698 -11.161698 47000 -13896.295 -13896.295 -14026.698 -14026.698 252.27501 252.27501 47789.284 47789.284 296.21788 296.21788 Loop time of 20.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.597 hours/ns, 49.632 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.784 | 19.784 | 19.784 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072833 | 0.072833 | 0.072833 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 1.34 Other | | 0.02142 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583544 ave 583544 max 583544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583544 Ave neighs/atom = 145.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934046527977, Press = -0.112791208970275 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13896.295 -13896.295 -14026.698 -14026.698 252.27501 252.27501 47789.284 47789.284 296.21788 296.21788 48000 -13897.372 -13897.372 -14026.566 -14026.566 249.93424 249.93424 47793.245 47793.245 186.31182 186.31182 Loop time of 22.1904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.894 ns/day, 6.164 hours/ns, 45.065 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.678 | 21.678 | 21.678 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37803 | 0.37803 | 0.37803 | 0.0 | 1.70 Other | | 0.02121 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584014 ave 584014 max 584014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584014 Ave neighs/atom = 146.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938488391736, Press = -0.0299355099392982 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13897.372 -13897.372 -14026.566 -14026.566 249.93424 249.93424 47793.245 47793.245 186.31182 186.31182 49000 -13896.799 -13896.799 -14025.796 -14025.796 249.55178 249.55178 47771.378 47771.378 886.09345 886.09345 Loop time of 22.0815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.134 hours/ns, 45.287 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39017 | 0.39017 | 0.39017 | 0.0 | 1.77 Other | | 0.02138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584064 ave 584064 max 584064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584064 Ave neighs/atom = 146.016 Neighbor list builds = 0 Dangerous builds = 0 47796.4232303178 LAMMPS calculation completed