LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.041 seconds Initial system volume: 43665.9614516893 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.5528 3959.5528 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4908 1692.4908 Loop time of 88.0457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.457 hours/ns, 11.358 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.77 | 87.77 | 87.77 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 0.04 Output | 6.44e-05 | 6.44e-05 | 6.44e-05 | 0.0 | 0.00 Modify | 0.21798 | 0.21798 | 0.21798 | 0.0 | 0.25 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4908 1692.4908 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51999 307.51999 44152.457 44152.457 686.24204 686.24204 Loop time of 89.0078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.724 hours/ns, 11.235 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.731 | 88.731 | 88.731 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058824 | 0.058824 | 0.058824 | 0.0 | 0.07 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.19867 | 0.19867 | 0.19867 | 0.0 | 0.22 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314186.0 ave 314186 max 314186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314186 Ave neighs/atom = 78.546500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51999 307.51999 44152.457 44152.457 686.24204 686.24204 3000 -17474.878 -17474.878 -17633.746 -17633.746 307.34121 307.34121 44163.112 44163.112 244.46356 244.46356 Loop time of 86.9484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.152 hours/ns, 11.501 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.695 | 86.695 | 86.695 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042685 | 0.042685 | 0.042685 | 0.0 | 0.05 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.19131 | 0.19131 | 0.19131 | 0.0 | 0.22 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314200.0 ave 314200 max 314200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314200 Ave neighs/atom = 78.550000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17474.878 -17474.878 -17633.746 -17633.746 307.34121 307.34121 44163.112 44163.112 244.46356 244.46356 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.327886 -64.327886 Loop time of 89.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.880 hours/ns, 11.165 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.321 | 89.321 | 89.321 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038562 | 0.038562 | 0.038562 | 0.0 | 0.04 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.19123 | 0.19123 | 0.19123 | 0.0 | 0.21 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314256.0 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.327886 -64.327886 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92523 -252.92523 Loop time of 90.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.091 hours/ns, 11.071 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.048 | 90.048 | 90.048 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0385 | 0.0385 | 0.0385 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.22205 | 0.22205 | 0.22205 | 0.0 | 0.25 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314028.0 ave 314028 max 314028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314028 Ave neighs/atom = 78.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.237775683458, Press = -329.083738560921 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92523 -252.92523 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.96 -1336.96 Loop time of 87.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.332 hours/ns, 11.416 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.31 | 87.31 | 87.31 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079178 | 0.079178 | 0.079178 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.18654 | 0.18654 | 0.18654 | 0.0 | 0.21 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314168.0 ave 314168 max 314168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314168 Ave neighs/atom = 78.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719651819, Press = -43.7269550070019 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.96 -1336.96 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69571 310.69571 44235.966 44235.966 -3006.0905 -3006.0905 Loop time of 86.0853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.913 hours/ns, 11.616 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------ Pair | 89.847 | 89.847 | 89.847 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20438 | 0.20438 | 0.20438 | 0.0 | 0.23 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382304788, Press = 29.8156574421801 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.99765 565.99765 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 Loop time of 84.4743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.465 hours/ns, 11.838 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.174 | 84.174 | 84.174 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.23749 | 0.23749 | 0.23749 | 0.0 | 0.28 Other | | 0.02423 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314246.0 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.561500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926839410221, Press = -9.08733232838282 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 Loop time of 90.9131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.254 hours/ns, 11.000 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.627 | 90.627 | 90.627 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040043 | 0.040043 | 0.040043 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.20706 | 0.20706 | 0.20706 | 0.0 | 0.23 Other | | 0.03919 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314310.0 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.577500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605832439787, Press = -14.2747670837515 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 Loop time of 86.4202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.006 hours/ns, 11.571 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.14 | 86.14 | 86.14 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042107 | 0.042107 | 0.042107 | 0.0 | 0.05 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.21789 | 0.21789 | 0.21789 | 0.0 | 0.25 Other | | 0.01982 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314172.0 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757071773797, Press = -3.6914128200628 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21121 329.21121 44188.626 44188.626 59.218249 59.218249 Loop time of 91.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.495 hours/ns, 10.896 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.477 | 91.477 | 91.477 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078451 | 0.078451 | 0.078451 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20622 | 0.20622 | 0.20622 | 0.0 | 0.22 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314192.0 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00010964985, Press = -1.13019684416334 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 |0 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17474.546 -17474.546 -17634.707 -17634.707 309.8411 309.8411 44142.977 44142.977 977.00471 977.00471 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.2761 326.2761 44119.592 44119.592 2036.5672 2036.5672 Loop time of 90.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.103 hours/ns, 11.065 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.127 | 90.127 | 90.127 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038896 | 0.038896 | 0.038896 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.21 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314216.0 ave 314216 max 314216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314216 Ave neighs/atom = 78.554000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088053570892, Press = 5.44444108030824 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.2761 326.2761 44119.592 44119.592 2036.5672 2036.5672 13000 -17476.449 -17476.449 -17636.809 -17636.809 310.22617 310.22617 44066.125 44066.125 4054.0184 4054.0184 Loop time of 91.8293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.508 hours/ns, 10.890 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.583 | 91.583 | 91.583 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039355 | 0.039355 | 0.039355 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18834 | 0.18834 | 0.18834 | 0.0 | 0.21 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314230.0 ave 314230 max 314230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314230 Ave neighs/atom = 78.557500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.171698510165, Press = 0.93786023853695 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17476.449 -17476.449 -17636.809 -17636.809 310.22617 310.22617 44066.125 44066.125 4054.0184 4054.0184 14000 -17471.244 -17471.244 -17633.471 -17633.471 313.83912 313.83912 44135.187 44135.187 1633.1357 1633.1357 Loop time of 91.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.398 hours/ns, 10.937 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.148 | 91.148 | 91.148 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0388 | 0.0388 | 0.0388 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.22836 | 0.22836 | 0.22836 | 0.0 | 0.25 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314280.0 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304852831987, Press = -1.91028045131999 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17471.244 -17471.244 -17633.471 -17633.471 313.83912 313.83912 44135.187 44135.187 1633.1357 1633.1357 15000 -17476.905 -17476.905 -17636.926 -17636.926 309.57179 309.57179 44138.27 44138.27 1036.7329 1036.7329 Loop time of 86.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.917 hours/ns, 11.614 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.812 | 85.812 | 85.812 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038507 | 0.038507 | 0.038507 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 0.0 | 0.24 Other | | 0.03901 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406572767781, Press = -1.8964857379552 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17476.905 -17476.905 -17636.926 -17636.926 309.57179 309.57179 44138.27 44138.27 1036.7329 1036.7329 16000 -17472.08 -17472.08 -17636.03 -17636.03 317.17312 317.17312 44157.148 44157.148 500.65566 500.65566 Loop time of 86.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.058 hours/ns, 11.546 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.315 | 86.315 | 86.315 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058256 | 0.058256 | 0.058256 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.21652 | 0.21652 | 0.21652 | 0.0 | 0.25 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314132.0 ave 314132 max 314132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314132 Ave neighs/atom = 78.533000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35045368567, Press = -3.54333661294681 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.08 -17472.08 -17636.03 -17636.03 317.17312 317.17312 44157.148 44157.148 500.65566 500.65566 17000 -17476.103 -17476.103 -17635.539 -17635.539 308.44079 308.44079 44182.389 44182.389 -710.31069 -710.31069 Loop time of 91.2603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.350 hours/ns, 10.958 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.878 | 90.878 | 90.878 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099822 | 0.099822 | 0.099822 | 0.0 | 0.11 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.26346 | 0.26346 | 0.26346 | 0.0 | 0.29 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314008.0 ave 314008 max 314008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314008 Ave neighs/atom = 78.502000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37034956305, Press = -6.31978113218693 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17476.103 -17476.103 -17635.539 -17635.539 308.44079 308.44079 44182.389 44182.389 -710.31069 -710.31069 18000 -17473.445 -17473.445 -17634.918 -17634.918 312.38022 312.38022 44236.66 44236.66 -2792.5114 -2792.5114 Loop time of 88.6888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.636 hours/ns, 11.275 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.423 | 88.423 | 88.423 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.20785 | 0.20785 | 0.20785 | 0.0 | 0.23 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35= 332.53223029721, Press = -1.93655644669021 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44879 529.44879 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71707 121.71707 Loop time of 88.0694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.464 hours/ns, 11.355 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.804 | 87.804 | 87.804 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03842 | 0.03842 | 0.03842 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.20838 | 0.20838 | 0.20838 | 0.0 | 0.24 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314148.0 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52960860319, Press = -2.02339039757016 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71707 121.71707 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98734 141.98734 Loop time of 88.8529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.681 hours/ns, 11.255 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.524 | 88.524 | 88.524 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.27082 | 0.27082 | 0.27082 | 0.0 | 0.30 Other | | 0.01989 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314256.0 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579366727877, Press = -2.18543999350968 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98734 141.98734 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56791 335.56791 44216.404 44216.404 -829.24806 -829.24806 Loop time of 81.284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.579 hours/ns, 12.303 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.058 | 81.058 | 81.058 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03901 | 0.03901 | 0.03901 | 0.0 | 0.05 Output | 6.29e-05 | 6.29e-05 | 6.29e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 0.21 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627177959339, Press = -2.78752247444089 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56791 335.56791 44216.404 44216.404 -829.24806 -829.24806 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 Loop time of 79.7286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.543 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.503 | 79.503 | 79.503 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.21 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314220.0 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717514751216, Press = 0.528574163492001 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 Loop time of 82.5072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.919 hours/ns, 12.120 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.221 | 82.221 | 82.221 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038658 | 0.038658 | 0.038658 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22804 | 0.22804 | 0.22804 | 0.0 | 0.28 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314130.0 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.532500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836325139637, Press = 0.521839416207925 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 Loop time of 80.873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.465 hours/ns, 12.365 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.629 | 80.629 | 80.629 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05813 | 0.05813 | 0.05813 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.21 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314296.0 ave 314296 max 314296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314296 Ave neighs/atom = 78.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860457467371, Press = -3.83735051531129 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 Loop time of 80.4264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.341 hours/ns, 12.434 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 | 80.18 | 80.18 | 80.18 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.23 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314258.0 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796287342551, Press = -2.64958131044808 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 Loop time of 78.5672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.824 hours/ns, 12.728 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.338 | 78.338 | 78.338 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16692 | 0.16692 | 0.16692 | 0.0 | 0.21 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755754045001, Press = -0.368134668002866 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 Loop time of 72.7706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.214 hours/ns, 13.742 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.527 | 72.527 | 72.527 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05811 | 0.05811 | 0.05811 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16607 | 0.16607 | 0.16607 | 0.0 | 0.23 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314076.0 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723155835579, Press = -0.718656421831904 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 Loop time of 73.409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.391 hours/ns, 13.622 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.165 | 73.165 | 73.165 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0383 | 0.0383 | 0.0383 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18616 | 0.18616 | 0.18616 | 0.0 | 0.25 Other | | 0.01912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786791663192, Press = -1.83312560359024 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 Loop time of 73.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.327 hours/ns, 13.665 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.954 | 72.954 | 72.954 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038211 | 0.038211 | 0.038211 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.23 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802524903271, Press = -1.29900817698473 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 Loop time of 68.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.155 hours/ns, 14.502 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.735 | 68.735 | 68.735 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038007 | 0.038007 | 0.038007 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.24 Other | | 0.01893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757856736469, Press = -1.39991914416932 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 Loop time of 69.1758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.215 hours/ns, 14.456 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.947 | 68.947 | 68.947 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038153 | 0.038153 | 0.038153 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.17159 | 0.17159 | 0.17159 | 0.0 | 0.25 Other | | 0.019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716196054741, Press = -1.23198332832786 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 Loop time of 68.9008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.139 hours/ns, 14.514 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.678 | 68.678 | 68.678 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038628 | 0.038628 | 0.038628 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16513 | 0.16513 | 0.16513 | 0.0 | 0.24 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314116.0 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725677382483, Press = -1.40203965210642 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 Loop time of 68.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.154 hours/ns, 14.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.733 | 68.733 | 68.733 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.24 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314194.0 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.548500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810301270362, Press = 0.0517493152519613 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 Loop time of 69.2239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.998 | 68.998 | 68.998 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037985 | 0.037985 | 0.037985 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.24 Other | | 0.02275 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314120.0 ave 314120 max 314120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314120 Ave neighs/atom = 78.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867148360432, Press = -1.23707369979944 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 Loop time of 69.0311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.175 hours/ns, 14.486 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.809 | 68.809 | 68.809 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037875 | 0.037875 | 0.037875 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.24 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314372.0 ave 314372 max 314372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314372 Ave neighs/atom = 78.593000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917164360478, Press = -3.52770304564876 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 Loop time of 69.1332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.465 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.91 | 68.91 | 68.91 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038046 | 0.038046 | 0.038046 | 0.0 | 0.06 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.24 Other | | 0.01895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94666731052, Press = -0.498389488841606 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 Loop time of 69.2241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.999 | 68.999 | 68.999 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16731 | 0.16731 | 0.16731 | 0.0 | 0.24 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056.0 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965868332737, Press = -0.285735650359304 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 Loop time of 69.0626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.184 hours/ns, 14.480 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.84 | 68.84 | 68.84 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038125 | 0.038125 | 0.038125 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.24 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314332.0 ave 314332 max 314332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314332 Ave neighs/atom = 78.583000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984637510266, Press = -1.18313708798381 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 Loop time of 68.8998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.139 hours/ns, 14.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.677 | 68.677 | 68.677 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16542 | 0.16542 | 0.16542 | 0.0 | 0.24 Other | | 0.01913 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314342.0 ave 314342 max 314342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314342 Ave neighs/atom = 78.585500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047660427026, Press = -1.33765370610134 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 Loop time of 69.3487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.264 hours/ns, 14.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.125 | 69.125 | 69.125 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.24 Other | | 0.01905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314166.0 ave 314166 max 314166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314166 Ave neighs/atom = 78.541500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096960206117, Press = -0.38228422575948 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 41000 -17458.772 -17458.772 -17629.656 -17629.656 330.58645 330.58645 44143.106 44143.106 1738.0335 1738.0335 Loop time of 69.5576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.322 hours/ns, 14.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.335 | 69.335 | 69.335 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038034 | 0.038034 | 0.038034 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.24 Other | | 0.0191 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.092090078261, Press = 0.297979080611609 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17458.772 -17458.772 -17629.656 -17629.656 330.58645 330.58645 44143.106 44143.106 1738.0335 1738.0335 42000 -17451.577 -17451.577 -17624.573 -17624.573 334.67251 334.67251 44157.382 44157.382 1752.3713 1752.3713 Loop time of 69.2838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.245 hours/ns, 14.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.062 | 69.062 | 69.062 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038183 | 0.038183 | 0.038183 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.24 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314290.0 ave 314290 max 314290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314290 Ave neighs/atom = 78.572500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041867885438, Press = -2.05036113487004 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17451.577 -17451.577 -17624.573 -17624.573 334.67251 334.67251 44157.382 44157.382 1752.3713 1752.3713 43000 -17456.78 -17456.78 -17628.324 -17628.324 331.8625 331.8625 44220.165 44220.165 -1317.2573 -1317.2573 Loop time of 69.4378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.288 hours/ns, 14.401 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.208 | 69.208 | 69.208 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038065 | 0.038065 | 0.038065 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17265 | 0.17265 | 0.17265 | 0.0 | 0.25 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035077250133, Press = -1.73434261489051 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17456.78 -17456.78 -17628.324 -17628.324 331.8625 331.8625 44220.165 44220.165 -1317.2573 -1317.2573 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 Loop time of 74.5537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.709 hours/ns, 13.413 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.306 | 74.306 | 74.306 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038588 | 0.038588 | 0.038588 | 0.0 | 0.05 Output | 5.95e-05 | 5.95e-05 | 5.95e-05 | 0.0 | 0.00 Modify | 0.18862 | 0.18862 | 0.18862 | 0.0 | 0.25 Other | | 0.01997 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.044104967821, Press = -0.4049953165854 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 Loop time of 87.9048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.418 hours/ns, 11.376 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.618 | 87.618 | 87.618 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079433 | 0.079433 | 0.079433 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 0.21 Other | | 0.01964 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314190.0 ave 314190 max 314190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314190 Ave neighs/atom = 78.547500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069455895336, Press = -0.841590489817794 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 Loop time of 86.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.081 hours/ns, 11.535 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.332 | 86.332 | 86.332 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040376 | 0.040376 | 0.040376 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.27967 | 0.27967 | 0.27967 | 0.0 | 0.32 Other | | 0.03967 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314288.0 ave 314288 max 314288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314288 Ave neighs/atom = 78.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060808361955, Press = -1.12530744048339 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 Loop time of 86.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.105 hours/ns, 11.524 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.519 | 86.519 | 86.519 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041113 | 0.041113 | 0.041113 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.23 Other | | 0.01939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314354.0 ave 314354 max 314354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314354 Ave neighs/atom = 78.588500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096233873374, Press = -1.13224522919561 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 Loop time of 88.8448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.679 hours/ns, 11.256 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.559 | 88.559 | 88.559 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22734 | 0.22734 | 0.22734 | 0.0 | 0.26 Other | | 0.01945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314206.0 ave 314206 max 314206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314206 Ave neighs/atom = 78.551500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122790104662, Press = -0.744830680797369 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 49000 -17455.933 -17455.933 -17627.047 -17627.047 331.03023 331.03023 44176.274 44176.274 616.56111 616.56111 Loop time of 87.2471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.235 hours/ns, 11.462 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.98 | 86.98 | 86.98 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 0.05 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.20777 | 0.20777 | 0.20777 | 0.0 | 0.24 Other | | 0.01974 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314236.0 ave 314236 max 314236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314236 Ave neighs/atom = 78.559000 Neighbor list builds = 0 Dangerous builds = 0 44198.2267321721 LAMMPS calculation completed