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 = 3.89 3.89 3.89 Created orthogonal box = (0 0 0) to (38.9 38.9 38.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000510931 secs Initial system volume: 58863.8702446821 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15498.806 -15498.806 -15640 -15640 273.15 273.15 58863.87 58863.87 2561.9885 2561.9885 1000 -15343.216 -15343.216 -15489.635 -15489.635 283.25852 283.25852 59424.62 59424.62 -706.33653 -706.33653 Loop time of 13.45 on 1 procs for 1000 steps with 4000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.349 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.136 | 13.136 | 13.136 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.29 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.23467 | 0.23467 | 0.23467 | 0.0 | 1.74 Other | | 0.03973 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15343.216 -15343.216 -15489.635 -15489.635 283.25852 283.25852 59424.62 59424.62 -706.33653 -706.33653 2000 -15356.941 -15356.941 -15501.844 -15501.844 280.32546 280.32546 59344.161 59344.161 631.17341 631.17341 Loop time of 16.9296 on 1 procs for 1000 steps with 4000 atoms Performance: 5.103 ns/day, 4.703 hours/ns, 59.068 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060349 | 0.060349 | 0.060349 | 0.0 | 0.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33906 | 0.33906 | 0.33906 | 0.0 | 2.00 Other | | 0.02003 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438166 ave 438166 max 438166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438166 Ave neighs/atom = 109.541 Neighbor list builds = 0 Dangerous builds = 0 flag: TeTemp = 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15315.212 -15315.212 -15479.804 -15479.804 318.41482 318.41482 59456.203 59456.203 -433.88436 -433.88436 3000 -15306.51 -15306.51 -15472.473 -15472.473 321.06651 321.06651 59464.385 59464.385 159.48043 159.48043 Loop time of 15.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.491 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.327 | 15.327 | 15.327 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063319 | 0.063319 | 0.063319 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.29977 | 0.29977 | 0.29977 | 0.0 | 1.90 Other | | 0.05994 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437722 ave 437722 max 437722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437722 Ave neighs/atom = 109.43 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15306.51 -15306.51 -15472.473 -15472.473 321.06651 321.06651 59464.385 59464.385 159.48043 159.48043 4000 -15312.481 -15312.481 -15477.577 -15477.577 319.38965 319.38965 59427.18 59427.18 783.44399 783.44399 Loop time of 13.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.085 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.144 | 13.144 | 13.144 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07958 | 0.07958 | 0.07958 | 0.0 | 0.59 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23562 | 0.23562 | 0.23562 | 0.0 | 1.75 Other | | 0.03927 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437482 ave 437482 max 437482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437482 Ave neighs/atom = 109.371 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15312.481 -15312.481 -15477.577 -15477.577 319.38965 319.38965 59427.18 59427.18 783.44399 783.44399 5000 -15308.799 -15308.799 -15471.569 -15471.569 314.88957 314.88957 59502.111 59502.111 -1098.772 -1098.772 Loop time of 14.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 5.859 ns/day, 4.096 hours/ns, 67.816 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Sectioon | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.185 | 14.185 | 14.185 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059505 | 0.059505 | 0.059505 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23933 | 0.23933 | 0.23933 | 0.0 | 1.65 Other | | 0.01959 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439798 ave 439798 max 439798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439798 Ave neighs/atom = 109.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 298.330676214144, Press = -427.986396152016 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15330.811 -15330.811 -15483.755 -15483.755 295.88048 295.88048 59422.017 59422.017 61.843018 61.843018 6000 -15333.866 -15333.866 -15487.462 -15487.462 297.14171 297.14171 59361.065 59361.065 1723.8905 1723.8905 Loop time of 16.2973 on 1 procs for 1000 steps with 4000 atoms Performance: 5.301 ns/day, 4.527 hours/ns, 61.360 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 | 15.911 | 15.911 | 15.911 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060026 | 0.060026 | 0.060026 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2663 | 0.2663 | 0.2663 | 0.0 | 1.63 Other | | 0.05986 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438288 ave 438288 max 438288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438288 Ave neighs/atom = 109.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7883884055, Press = -36.267171747618 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15333.866 -15333.866 -15487.462 -15487.462 297.14171 297.14171 59361.065 59361.065 1723.8905 1723.8905 7000 -15331.759 -15331.759 -15485.072 -15485.072 296.59491 296.59491 59392.689 59392.689 877.77045 877.77045 Loop time of 15.3001 on 1 procs for 1000 steps with 4000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.359 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.896 | 14.896 | 14.896 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05987 | 0.05987 | 0.05987 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30474 | 0.30474 | 0.30474 | 0.0 | 1.99 Other | | 0.03984 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440132 ave 440132 max 440132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440132 Ave neighs/atom = 110.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201984523094, Press = -1.42990220603206 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15331.759 -15331.759 -15485.072 -15485.072 296.59491 296.59491 59392.689 59392.689 877.77045 877.77045 8000 -15333.897 -15333.897 -15484.893 -15484.893 292.11229 292.11229 59428.2 59428.2 -297.57933 -297.57933 Loop time of 14.3525 on 1 procs for 1000 steps with 4000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.674 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27062 | 0.27062 | 0.27062 | 0.0 | 1.89 Other | | 0.01948 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439424 ave 439424 max 439424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439424 Ave neighs/atom = 109.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.14466515507, Press = -3.83905473880458 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15333.897 -15333.897 -15484.893 -15484.893 292.11229 292.11229 59428.2 59428.2 -297.57933 -297.57933 9000 -15329.205 -15329.205 -15484.059 -15484.059 299.57602 299.57602 59411.874 59411.874 378.72492 378.72492 Loop time of 13.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 6.468 ns/day, 3.711 hours/ns, 74.858 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12012 | 0.12012 | 0.12012 | 0.0 | 0.90 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2535 | 0.2535 | 0.2535 | 0.0 | 1.90 Other | | 0.03964 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438416 ave 438416 max 438416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438416 Ave neighs/atom = 109.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376491235579, Press = -3.28631478132271 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15329.205 -15329.205 -15484.059 -15484.059 299.57602 299.57602 59411.874 59411.874 378.72492 378.72492 10000 -15334.37 -15334.37 -15484.958 -15484.958 291.32332 291.32332 59358.982 59358.982 1937.9444 1937.9444 Loop time of 17.8488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.026 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.348 | 17.348 | 17.348 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093138 | 0.093138 | 0.093138 | 0.0 | 0.52 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34908 | 0.34908 | 0.34908 | 0.0 | 1.96 Other | | 0.05812 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438666 ave 438666 max 438666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438666 Ave neighs/atom = 109.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418315524243, Press = 0.73778044610893 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15334.37 -15334.37 -15484.958 -15484.958 291.32332 291.32332 59358.982 59358.982 1937.9444 1937.9444 11000 -15333.166 -15333.166 -15484.868 -15484.868 293.47748 293.47748 59473.885 59473.885 -1759.0181 -1759.0181 Loop time of 18.5977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.770 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.172 | 18.172 | 18.172 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040208 | 0.040208 | 0.040208 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34593 | 0.34593 | 0.34593 | 0.0 | 1.86 Other | | 0.03997 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440262 ave 440262 max 440262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440262 Ave neighs/atom = 110.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.594585026967, Press = -2.01073447188448 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15333.166 -15333.166 -15484.868 -15484.868 293.47748 293.47748 59473.885 59473.885 -1759.0181 -1759.0181 12000 -15330.533 -15330.533 -15485.783 -15485.783 300.34217 300.34217 59428.417 59428.417 -289.65119 -289.65119 Loop time of 21.5478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.409 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.122 | 21.122 | 21.122 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28542 | 0.28542 | 0.28542 | 0.0 | 1.32 Other | | 0.01981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437158 ave 437158 max 437158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437158 Ave neighs/atom = 109.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3684970453, Press = -9.83620991368649 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15330.533 -15330.533 -15485.783 -15485.783 300.34217 300.34217 59428.417 59428.417 -289.65119 -289.65119 13000 -15333.986 -15333.986 -15487.339 -15487.339 296.67122 296.67122 59370.78 59370.78 1338.3171 1338.3171 Loop time of 21.5553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.392 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.01 | 21.01 | 21.01 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082493 | 0.082493 | 0.082493 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40147 | 0.40147 | 0.40147 | 0.0 | 1.86 Other | | 0.06095 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438494 ave 438494 max 438494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438494 Ave neighs/atom = 109.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.345654380095, Press = -1.46645277577418 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15333.986 -15333.986 -15487.339 -15487.339 296.67122 296.67122 59370.78 59370.78 1338.3171 1338.3171 14000 -15333.006 -15333.006 -15483.993 -15483.993 292.09568 292.09568 59409.231 59409.231 371.03646 371.03646 Loop time of 20.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.169 ns/day, 5.757 hours/ns, 48.251 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.201 | 20.201 | 20.201 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14292 | 0.14292 | 0.14292 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36049 | 0.36049 | 0.36049 | 0.0 | 1.74 Other | | 0.02069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439736 ave 439736 max 439736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439736 Ave neighs/atom = 109.934 Neighbor list builds = 0 Dangerous builds = 0 59420.997890588 LAMMPS calculation completed 10800041 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15353.183 -15353.183 -15494.139 -15494.139 272.68923 272.68923 59435.303 59435.303 -1671.5875 -1671.5875 15000 -15357.14 -15357.14 -15496.362 -15496.362 269.33526 269.33526 59353.403 59353.403 798.98132 798.98132 Loop time of 19.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.333 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.406 | 19.406 | 19.406 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040225 | 0.040225 | 0.040225 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38052 | 0.38052 | 0.38052 | 0.0 | 1.92 Other | | 0.04039 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438440 ave 438440 max 438440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438440 Ave neighs/atom = 109.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118289791332, Press = -3.37945759290043 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15357.14 -15357.14 -15496.362 -15496.362 269.33526 269.33526 59353.403 59353.403 798.98132 798.98132 16000 -15353.844 -15353.844 -15494.056 -15494.056 271.25019 271.25019 59409.229 59409.229 -759.27481 -759.27481 Loop time of 19.6336 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.933 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 | 19.058 | 19.058 | 19.058 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079667 | 0.079667 | 0.079667 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43576 | 0.43576 | 0.43576 | 0.0 | 2.22 Other | | 0.05999 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440402 ave 440402 max 440402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440402 Ave neighs/atom = 110.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99701013342, Press = -1.09153740562627 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15353.844 -15353.844 -15494.056 -15494.056 271.25019 271.25019 59409.229 59409.229 -759.27481 -759.27481 17000 -15356.079 -15356.079 -15496.915 -15496.915 272.45618 272.45618 59362.502 59362.502 523.21928 523.21928 Loop time of 19.7195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.711 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059798 | 0.059798 | 0.059798 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3349 | 0.3349 | 0.3349 | 0.0 | 1.70 Other | | 0.06228 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438836 ave 438836 max 438836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438836 Ave neighs/atom = 109.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004931519575, Press = -2.8809603801818 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15356.079 -15356.079 -15496.915 -15496.915 272.45618 272.45618 59362.502 59362.502 523.21928 523.21928 18000 -15352.836 -15352.836 -15496.006 -15496.006 276.97102 276.97102 59394.368 59394.368 -403.88878 -403.88878 Loop time of 17.9973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.801 ns/day, 4.999 hours/ns, 55.564 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 | 17.595 | 17.595 | 17.595 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059775 | 0.059775 | 0.059775 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2653 | 0.2653 | 0.2653 | 0.0 | 1.47 Other | | 0.0769 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440094 ave 440094 max 440094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440094 Ave neighs/atom = 110.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.949985317123, Press = 0.413057329435842 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15352.836 -15352.836 -15496.006 -15496.006 276.97102 276.97102 59394.368 59394.368 -403.88878 -403.88878 19000 -15352.725 -15352.725 -15496.467 -15496.467 278.0799 278.0799 59334.576 59334.576 1422.2196 1422.2196 Loop time of 18.9706 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.713 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 | 18.454 | 18.454 | 18.454 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32631 | 0.32631 | 0.32631 | 0.0 | 1.72 Other | | 0.04016 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439592 ave 439592 max 439592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439592 Ave neighs/atom = 109.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921537675052, Press = -3.48191323508597 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15352.725 -15352.725 -15496.467 -15496.467 278.0799 278.0799 59334.576 59334.576 1422.2196 1422.2196 20000 -15356.005 -15356.005 -15495.698 -15495.698 270.24557 270.24557 59411.195 59411.195 -1056.867 -1056.867 Loop time of 19.3855 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.585 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.924 | 18.924 | 18.924 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090573 | 0.090573 | 0.090573 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35086 | 0.35086 | 0.35086 | 0.0 | 1.81 Other | | 0.02022 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 441156 ave 441156 max 441156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441156 Ave neighs/atom = 110.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052152162486, Press = 1.56398028130274 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15356.005 -15356.005 -15495.698 -15495.698 270.24557 270.24557 59411.195 59411.195 -1056.867 -1056.867 21000 -15354.84 -15354.84 -15498.225 -15498.225 277.38839 277.38839 59346.882 59346.882 920.8513 920.8513 Loop time of 18.1564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.077 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36623 | 0.36623 | 0.36623 | 0.0 | 2.02 Other | | 0.0601 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438788 ave 438788 max 438788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438788 Ave neighs/atom = 109.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.097955963349, Press = -1.88243000940182 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15354.84 -15354.84 -15498.225 -15498.225 277.38839 277.38839 59346.882 59346.882 920.8513 920.8513 22000 -15351.303 -15351.303 -15491.89 -15491.89 271.97533 271.97533 59443.465 59443.465 -1659.9095 -1659.9095 Loop time of 18.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.709 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.537 | 18.537 | 18.537 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.58 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.2855 | 0.2855 | 0.2855 | 0.0 | 1.50 Other | | 0.04007 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440916 ave 440916 max 440916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440916 Ave neighs/atom = 110.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.139934975943, Press = 0.601597591858523 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15351.303 -15351.303 -15491.89 -15491.89 271.97533 271.97533 59443.465 59443.465 -1659.9095 -1659.9095 23000 -15354.662 -15354.662 -15494.513 -15494.513 270.55124 270.55124 59358.708 59358.708 774.93412 774.93412 Loop time of 17.5788 on 1 procs for 1000 steps with 4000 atoms Performance: 4.915 ns/day, 4.883 hours/ns, 56.887 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.173 | 17.173 | 17.173 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079937 | 0.079937 | 0.079937 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28568 | 0.28568 | 0.28568 | 0.0 | 1.63 Other | | 0.04014 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438280 ave 438280 max 438280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438280 Ave neighs/atom = 109.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192373454593, Press = -1.15377578085262 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15354.662 -15354.662 -15494.513 -15494.513 270.55124 270.55124 59358.708 59358.708 774.93412 774.93412 24000 -15353.376 -15353.376 -15496.422 -15496.422 276.73248 276.73248 59383.174 59383.174 -140.04821 -140.04821 Loop time of 18.045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.788 ns/day, 5.012 hours/ns, 55.417 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.56 | 17.56 | 17.56 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30536 | 0.30536 | 0.30536 | 0.0 | 1.69 Other | | 0.06018 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440382 ave 440382 max 440382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440382 Ave neighs/atom = 110.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248733964207, Press = -0.827470082899026 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15353.376 -15353.376 -15496.422 -15496.422 276.73248 276.73248 59383.174 59383.174 -140.04821 -140.04821 25000 -15354.031 -15354.031 -15495.757 -15495.757 274.17968 274.17968 59428.232 59428.232 -1468.2582 -1468.2582 Loop time of 18.0807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.308 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.694 | 17.694 | 17.694 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05957 | 0.05957 | 0.05957 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30703 | 0.30703 | 0.30703 | 0.0 | 1.70 Other | | 0.02004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439178 ave 439178 max 439178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439178 Ave neighs/atom = 109.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239904956703, Press = -0.663207912393393 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15354.031 -15354.031 -15495.757 -15495.757 274.17968 274.17968 59428.232 59428.232 -1468.2582 -1468.2582 26000 -15357.362 -15357.362 -15495.677 -15495.677 267.57898 267.57898 59289.737 59289.737 2906.7825 2906.7825 Loop time of 18.1154 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.032 hours/ns, 55.202 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 | 17.599 | 17.599 | 17.599 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.55 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35617 | 0.35617 | 0.35617 | 0.0 | 1.97 Other | | 0.06 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438588 ave 438588 max 438588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438588 Ave neighs/atom = 109.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234629096879, Press = -0.618483152172573 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15357.362 -15357.362 -15495.677 -15495.677 267.57898 267.57898 59289.737 59289.737 2906.7825 2906.7825 27000 -15353.223 -15353.223 -15493.344 -15493.344 271.0726 271.0726 59415.562 59415.562 -846.80606 -846.80606 Loop time of 17.0978 on 1 procs for 1000 steps with 4000 atoms Performance: 5.053 ns/day, 4.749 hours/ns, 58.487 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48434 | 0.48434 | 0.48434 | 0.0 | 2.83 Other | | 0.02007 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 442116 ave 442116 max 442116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442116 Ave neighs/atom = 110.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263608684707, Press = 0.444532413996405 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15353.223 -15353.223 -15493.344 -15493.344 271.0726 271.0726 59415.562 59415.562 -846.80606 -846.80606 28000 -15355.708 -15355.708 -15496.918 -15496.918 273.17879 273.17879 59343.615 59343.615 1067.0392 1067.0392 Loop time of 16.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 5.139 ns/day, 4.670 hours/ns, 59.481 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.323 | 16.323 | 16.323 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059747 | 0.059747 | 0.059747 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40946 | 0.40946 | 0.40946 | 0.0 | 2.44 Other | | 0.01984 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438720 ave 438720 max 438720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438720 Ave neighs/atom = 109.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28582515329, Press = -1.46915970456853 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15355.708 -15355.708 -15496.918 -15496.918 273.17879 273.17879 59343.615 59343.615 1067.0392 1067.0392 29000 -15352.172 -15352.172 -15494.846 -15494.846 276.0121 276.0121 59405.641 59405.641 -668.49096 -668.49096 Loop time of 17.1019 on 1 procs for 1000 steps with 4000 atoms Performance: 5.052 ns/day, 4.751 hours/ns, 58.473 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.736 | 16.736 | 16.736 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060051 | 0.060051 | 0.060051 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28573 | 0.28573 | 0.28573 | 0.0 | 1.67 Other | | 0.01991 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 440664 ave 440664 max 440664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440664 Ave neighs/atom = 110.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.259252511567, Press = 0.60504154365883 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15352.172 -15352.172 -15494.846 -15494.846 276.0121 276.0121 59405.641 59405.641 -668.49096 -668.49096 30000 -15354.521 -15354.521 -15496.924 -15496.924 275.48703 275.48703 59387.267 59387.267 -365.12691 -365.12691 Loop time of 16.0172 on 1 procs for 1000 steps with 4000 atoms Performance: 5.394 ns/day, 4.449 hours/ns, 62.433 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.642 | 15.642 | 15.642 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039923 | 0.039923 | 0.039923 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29462 | 0.29462 | 0.29462 | 0.0 | 1.84 Other | | 0.04018 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438746 ave 438746 max 438746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438746 Ave neighs/atom = 109.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253306591725, Press = -0.942771984538367 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15354.521 -15354.521 -15496.924 -15496.924 275.48703 275.48703 59387.267 59387.267 -365.12691 -365.12691 31000 -15357.189 -15357.189 -15492.77 -15492.77 262.29174 262.29174 59371.878 59371.878 432.74465 432.74465 Loop time of 15.685 on 1 procs for 1000 steps with 4000 atoms Performance: 5.508 ns/day, 4.357 hours/ns, 63.755 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.24 | 15.24 | 15.24 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30461 | 0.30461 | 0.30461 | 0.0 | 1.94 Other | | 0.04012 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 439072 ave 439072 max 439072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439072 Ave neighs/atom = 109.768 Neighbor list builds = 0 Dangerous builds = 0 59381.9162317822 LAMMPS calculation completed p Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15284.929 -15284.929 -15461.505 -15461.505 341.59695 341.59695 59495.537 59495.537 387.89209 387.89209 32000 -15292.274 -15292.274 -15464.666 -15464.666 333.50488 333.50488 59524.144 59524.144 -931.56864 -931.56864 Loop time of 15.2277 on 1 procs for 1000 steps with 4000 atoms Performance: 5.674 ns/day, 4.230 hours/ns, 65.670 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059736 | 0.059736 | 0.059736 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24371 | 0.24371 | 0.24371 | 0.0 | 1.60 Other | | 0.04999 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436838 ave 436838 max 436838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436838 Ave neighs/atom = 109.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432866807946, Press = 0.549677540041115 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15292.274 -15292.274 -15464.666 -15464.666 333.50488 333.50488 59524.144 59524.144 -931.56864 -931.56864 33000 -15287.717 -15287.717 -15462.596 -15462.596 338.3159 338.3159 59541.147 59541.147 -1315.6295 -1315.6295 Loop time of 13.8334 on 1 procs for 1000 steps with 4000 atoms Performance: 6.246 ns/day, 3.843 hours/ns, 72.289 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079939 | 0.079939 | 0.079939 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33166 | 0.33166 | 0.33166 | 0.0 | 2.40 Other | | 0.03993 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435660 ave 435660 max 435660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435660 Ave neighs/atom = 108.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42939120439, Press = 1.81555259547358 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15287.717 -15287.717 -15462.596 -15462.596 338.3159 338.3159 59541.147 59541.147 -1315.6295 -1315.6295 34000 -15295.527 -15295.527 -15466.054 -15466.054 329.89653 329.89653 59506.717 59506.717 -504.54786 -504.54786 Loop time of 14.3169 on 1 procs for 1000 steps with 4000 atoms Performance: 6.035 ns/day, 3.977 hours/ns, 69.847 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.013 | 14.013 | 14.013 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059671 | 0.059671 | 0.059671 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20414 | 0.20414 | 0.20414 | 0.0 | 1.43 Other | | 0.03971 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435366 ave 435366 max 435366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435366 Ave neighs/atom = 108.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415581644928, Press = 1.71652018111375 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15295.527 -15295.527 -15466.054 -15466.054 329.89653 329.89653 59506.717 59506.717 -504.54786 -504.54786 35000 -15291.509 -15291.509 -15461.911 -15461.911 329.65461 329.65461 59531.832 59531.832 -966.28205 -966.28205 Loop time of 13.595 on 1 procs for 1000 steps with 4000 atoms Performance: 6.355 ns/day, 3.776 hours/ns, 73.556 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.271 | 13.271 | 13.271 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24384 | 0.24384 | 0.24384 | 0.0 | 1.79 Other | | 0.03989 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436248 ave 436248 max 436248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436248 Ave neighs/atom = 109.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409787381905, Press = 2.16657476493337 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15291.509 -15291.509 -15461.911 -15461.911 329.65461 329.65461 59531.832 59531.832 -966.28205 -966.28205 36000 -15293.55 -15293.55 -15465.423 -15465.423 332.50016 332.50016 59494.38 59494.38 -69.000509 -69.000509 Loop time of 15.3097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.643 ns/day, 4.253 hours/ns, 65.318 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.862 | 14.862 | 14.862 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060301 | 0.060301 | 0.060301 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.327 | 0.327 | 0.327 | 0.0 | 2.14 Other | | 0.06028 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435996 ave 435996 max 435996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435996 Ave neighs/atom = 108.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36039425298, Press = 3.27821949991669 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15293.55 -15293.55 -15465.423 -15465.423 332.50016 332.50016 59494.38 59494.38 -69.000509 -69.000509 37000 -15289.435 -15289.435 -15465.798 -15465.798 341.18495 341.18495 59481.859 59481.859 316.04926 316.04926 Loop time of 13.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 6.175 ns/day, 3.887 hours/ns, 71.471 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060634 | 0.060634 | 0.060634 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34148 | 0.34148 | 0.34148 | 0.0 | 2.44 Other | | 0.0205 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436546 ave 436546 max 436546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436546 Ave neighs/atom = 109.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3298064009, Press = 1.35328784835751 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15289.435 -15289.435 -15465.798 -15465.798 341.18495 341.18495 59481.859 59481.859 316.04926 316.04926 38000 -15291.468 -15291.468 -15463.544 -15463.544 332.89313 332.89313 59520.039 59520.039 -803.75653 -803.75653 Loop time of 14.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.390 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.781 | 13.781 | 13.781 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08064 | 0.08064 | 0.08064 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30527 | 0.30527 | 0.30527 | 0.0 | 2.15 Other | | 0.03999 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436770 ave 436770 max 436770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436770 Ave neighs/atom = 109.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.258079700364, Press = 1.53159850930592 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15291.468 -15291.468 -15463.544 -15463.544 332.89313 332.89313 59520.039 59520.039 -803.75653 -803.75653 39000 -15293.752 -15293.752 -15464.055 -15464.055 329.46254 329.46254 59494.768 59494.768 -2.996625 -2.996625 Loop time of 13.6519 on 1 procs for 1000 steps with 4000 atoms Performance: 6.329 ns/day, 3.792 hours/ns, 73.250 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.378 | 13.378 | 13.378 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059798 | 0.059798 | 0.059798 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19385 | 0.19385 | 0.19385 | 0.0 | 1.42 Other | | 0.01991 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436074 ave 436074 max 436074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436074 Ave neighs/atom = 109.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.234412691133, Press = 1.33225683212648 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15293.752 -15293.752 -15464.055 -15464.055 329.46254 329.46254 59494.768 59494.768 -2.996625 -2.996625 40000 -15290.574 -15290.574 -15465.2 -15465.2 337.82464 337.82464 59540.659 59540.659 -1514.5013 -1514.5013 Loop time of 12.1565 on 1 procs for 1000 steps with 4000 atoms Performance: 7.107 ns/day, 3.377 hours/ns, 82.261 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.733 | 11.733 | 11.733 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079998 | 0.079998 | 0.079998 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32354 | 0.32354 | 0.32354 | 0.0 | 2.66 Other | | 0.02007 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436638 ave 436638 max 436638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436638 Ave neighs/atom = 109.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185025225115, Press = 2.0942878359935 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15290.574 -15290.574 -15465.2 -15465.2 337.82464 337.82464 59540.659 59540.659 -1514.5013 -1514.5013 41000 -15287.411 -15287.411 -15459.505 -15459.505 332.92863 332.92863 59500.514 59500.514 287.42111 287.42111 Loop time of 11.6533 on 1 procs for 1000 steps with 4000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.813 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040007 | 0.040007 | 0.040007 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20427 | 0.20427 | 0.20427 | 0.0 | 1.75 Other | | 0.06003 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435382 ave 435382 max 435382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435382 Ave neighs/atom = 108.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.258418177333, Press = 2.82920995775181 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15287.411 -15287.411 -15459.505 -15459.505 332.92863 332.92863 59500.514 59500.514 287.42111 287.42111 42000 -15287.552 -15287.552 -15463.859 -15463.859 341.07613 341.07613 59449.123 59449.123 1504.1274 1504.1274 Loop time of 11.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 7.533 ns/day, 3.186 hours/ns, 87.182 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.126 | 11.126 | 11.126 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060975 | 0.060975 | 0.060975 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2634 | 0.2634 | 0.2634 | 0.0 | 2.30 Other | | 0.02009 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436872 ave 436872 max 436872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436872 Ave neighs/atom = 109.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248660363895, Press = 1.8375324050218 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15287.552 -15287.552 -15463.859 -15463.859 341.07613 341.07613 59449.123 59449.123 1504.1274 1504.1274 43000 -15294.386 -15294.386 -15466.001 -15466.001 332.0006 332.0006 59485.492 59485.492 129.32638 129.32638 Loop time of 10.3393 on 1 procs for 1000 steps with 4000 atoms Performance: 8.356 ns/day, 2.872 hours/ns, 96.718 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 | 10.074 | 10.074 | 10.074 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060994 | 0.060994 | 0.060994 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18367 | 0.18367 | 0.18367 | 0.0 | 1.78 Other | | 0.02025 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437812 ave 437812 max 437812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437812 Ave neighs/atom = 109.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218530554949, Press = 0.984848018782486 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15294.386 -15294.386 -15466.001 -15466.001 332.0006 332.0006 59485.492 59485.492 129.32638 129.32638 44000 -15287.686 -15287.686 -15463.101 -15463.101 339.35195 339.35195 59574.069 59574.069 -2427.9116 -2427.9116 Loop time of 10.4055 on 1 procs for 1000 steps with 4000 atoms Performance: 8.303 ns/day, 2.890 hours/ns, 96.103 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.181 | 10.181 | 10.181 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040982 | 0.040982 | 0.040982 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 1.57 Other | | 0.02007 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437362 ave 437362 max 437362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437362 Ave neighs/atom = 109.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.209923172712, Press = 0.940186383212291 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15287.686 -15287.686 -15463.101 -15463.101 339.35195 339.35195 59574.069 59574.069 -2427.9116 -2427.9116 45000 -15293.708 -15293.708 -15466.926 -15466.926 335.10136 335.10136 59553.179 59553.179 -2084.6733 -2084.6733 Loop time of 9.42597 on 1 procs for 1000 steps with 4000 atoms Performance: 9.166 ns/day, 2.618 hours/ns, 106.090 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1595 | 9.1595 | 9.1595 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040738 | 0.040738 | 0.040738 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20544 | 0.20544 | 0.20544 | 0.0 | 2.18 Other | | 0.02023 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 434918 ave 434918 max 434918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434918 Ave neighs/atom = 108.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.15574636648, Press = 1.35605939788561 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15293.708 -15293.708 -15466.926 -15466.926 335.10136 335.10136 59553.179 59553.179 -2084.6733 -2084.6733 46000 -15288.351 -15288.351 -15462.567 -15462.567 337.03139 337.03139 59498.467 59498.467 141.87407 141.87407 Loop time of 9.84858 on 1 procs for 1000 steps with 4000 atoms Performance: 8.773 ns/day, 2.736 hours/ns, 101.537 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6233 | 9.6233 | 9.6233 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041276 | 0.041276 | 0.041276 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 1.66 Other | | 0.02028 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 434982 ave 434982 max 434982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434982 Ave neighs/atom = 108.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.167846283854, Press = 3.05302115684936 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15288.351 -15288.351 -15462.567 -15462.567 337.03139 337.03139 59498.467 59498.467 141.87407 141.87407 47000 -15292.768 -15292.768 -15462.452 -15462.452 328.26518 328.26518 59457.487 59457.487 1325.7105 1325.7105 Loop time of 11.5646 on 1 procs for 1000 steps with 4000 atoms Performance: 7.471 ns/day, 3.212 hours/ns, 86.471 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060742 | 0.060742 | 0.060742 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 1.59 Other | | 0.02019 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436756 ave 436756 max 436756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436756 Ave neighs/atom = 109.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160383545064, Press = 2.22151773075404 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15292.768 -15292.768 -15462.452 -15462.452 328.26518 328.26518 59457.487 59457.487 1325.7105 1325.7105 48000 -15285.064 -15285.064 -15459.655 -15459.655 337.75831 337.75831 59466.141 59466.141 1481.7938 1481.7938 Loop time of 11.223 on 1 procs for 1000 steps with 4000 atoms Performance: 7.698 ns/day, 3.118 hours/ns, 89.102 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041148 | 0.041148 | 0.041148 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20533 | 0.20533 | 0.20533 | 0.0 | 1.83 Other | | 0.02008 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437462 ave 437462 max 437462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437462 Ave neighs/atom = 109.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.209771982286, Press = 0.89799933739331 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15285.064 -15285.064 -15459.655 -15459.655 337.75831 337.75831 59466.141 59466.141 1481.7938 1481.7938 49000 -15293.226 -15293.226 -15463.793 -15463.793 329.97323 329.97323 59500.178 59500.178 -139.26641 -139.26641 Loop time of 9.69308 on 1 procs for 1000 steps with 4000 atoms Performance: 8.914 ns/day, 2.693 hours/ns, 103.166 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4652 | 9.4652 | 9.4652 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040996 | 0.040996 | 0.040996 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16653 | 0.16653 | 0.16653 | 0.0 | 1.72 Other | | 0.02031 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437338 ave 437338 max 437338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437338 Ave neighs/atom = 109.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248331259478, Press = 0.250668616974119 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15293.226 -15293.226 -15463.793 -15463.793 329.97323 329.97323 59500.178 59500.178 -139.26641 -139.26641 50000 -15288.798 -15288.798 -15460.761 -15460.761 332.6744 332.6744 59550.688 59550.688 -1431.7003 -1431.7003 Loop time of 9.75837 on 1 procs for 1000 steps with 4000 atoms Performance: 8.854 ns/day, 2.711 hours/ns, 102.476 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5138 | 9.5138 | 9.5138 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040608 | 0.040608 | 0.040608 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1838 | 0.1838 | 0.1838 | 0.0 | 1.88 Other | | 0.02018 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435912 ave 435912 max 435912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435912 Ave neighs/atom = 108.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.238001166109, Press = 1.11786995006686 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15288.798 -15288.798 -15460.761 -15460.761 332.6744 332.6744 59550.688 59550.688 -1431.7003 -1431.7003 51000 -15291.653 -15291.653 -15461.816 -15461.816 329.1921 329.1921 59481.84 59481.84 677.86947 677.86947 Loop time of 9.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 8.814 ns/day, 2.723 hours/ns, 102.009 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5398 | 9.5398 | 9.5398 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060528 | 0.060528 | 0.060528 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18258 | 0.18258 | 0.18258 | 0.0 | 1.86 Other | | 0.0202 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435182 ave 435182 max 435182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435182 Ave neighs/atom = 108.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.192460351701, Press = 2.07740526089957 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15291.653 -15291.653 -15461.816 -15461.816 329.1921 329.1921 59481.84 59481.84 677.86947 677.86947 52000 -15286.99 -15286.99 -15462.635 -15462.635 339.79545 339.79545 59512.435 59512.435 -295.26976 -295.26976 Loop time of 9.77527 on 1 procs for 1000 steps with 4000 atoms Performance: 8.839 ns/day, 2.715 hours/ns, 102.299 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4913 | 9.4913 | 9.4913 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040525 | 0.040525 | 0.040525 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 2.28 Other | | 0.02006 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 437174 ave 437174 max 437174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437174 Ave neighs/atom = 109.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226416381698, Press = 0.788964228348693 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15286.99 -15286.99 -15462.635 -15462.635 339.79545 339.79545 59512.435 59512.435 -295.26976 -295.26976 53000 -15289.015 -15289.015 -15461.259 -15461.259 333.21792 333.21792 59530.849 59530.849 -893.14096 -893.14096 Loop time of 11.5017 on 1 procs for 1000 steps with 4000 atoms Performance: 7.512 ns/day, 3.195 hours/ns, 86.944 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071509 | 0.071509 | 0.071509 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21515 | 0.21515 | 0.21515 | 0.0 | 1.87 Other | | 0.02041 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436468 ave 436468 max 436468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436468 Ave neighs/atom = 109.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208194342765, Press = 0.902450413915754 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15289.015 -15289.015 -15461.259 -15461.259 333.21792 333.21792 59530.849 59530.849 -893.14096 -893.14096 54000 -15293.889 -15293.889 -15466.386 -15466.386 333.70602 333.70602 59432.461 59432.461 1818.5365 1818.5365 Loop time of 14.2874 on 1 procs for 1000 steps with 4000 atoms Performance: 6.047 ns/day, 3.969 hours/ns, 69.992 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.934 | 13.934 | 13.934 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042165 | 0.042165 | 0.042165 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29084 | 0.29084 | 0.29084 | 0.0 | 2.04 Other | | 0.02001 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 435558 ave 435558 max 435558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435558 Ave neighs/atom = 108.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.190535312796, Press = 1.6180994348872 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15293.889 -15293.889 -15466.386 -15466.386 333.70602 333.70602 59432.461 59432.461 1818.5365 1818.5365 55000 -15288.473 -15288.473 -15459.79 -15459.79 331.42385 331.42385 59448.956 59448.956 1915.9837 1915.9837 Loop time of 15.721 on 1 procs for 1000 steps with 4000 atoms Performance: 5.496 ns/day, 4.367 hours/ns, 63.609 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.286 | 15.286 | 15.286 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080086 | 0.080086 | 0.080086 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.335 | 0.335 | 0.335 | 0.0 | 2.13 Other | | 0.02027 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 438428 ave 438428 max 438428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438428 Ave neighs/atom = 109.607 Neighbor list builds = 0 Dangerous builds = 0 59499.3993267668 LAMMPS calculation completed