LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.61884 3.61884 3.61884 Created orthogonal box = (0 0 0) to (36.1884 36.1884 36.1884) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.00136805 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwRX2Eq/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Initial system volume: 47392.2316391926 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1584541.2 -68712.209 -1592007.8 -69035.992 313.15 313.15 47392.232 47392.232 7202.5288 7297.9623 1000 -1574078.7 -68258.513 -1581899.5 -68597.654 328.0039 328.0039 47426.849 47426.849 15090.569 15290.519 Loop time of 12254.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.007 ns/day, 3404.136 hours/ns, 0.082 timesteps/s 17.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10529 | 10529 | 10529 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3842 | 2.3842 | 2.3842 | 0.0 | 0.02 Output | 0.0048921 | 0.0048921 | 0.0048921 | 0.0 | 0.00 Modify | 1719.9 | 1719.9 | 1719.9 | 0.0 | 14.03 Other | | 3.599 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.42028e+06 ave 6.42028e+06 max 6.42028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6420279 Ave neighs/atom = 802.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1574078.7 -68258.513 -1581899.5 -68597.654 328.0039 328.0039 47426.849 47426.849 15090.569 15290.519 2000 -1574431.1 -68273.793 -1582077.2 -68605.362 320.68074 320.68074 47419.343 47419.343 5370.0719 5441.2254 Loop time of 3243.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 900.882 hours/ns, 0.308 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2308.2 | 2308.2 | 2308.2 | 0.0 | 71.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39512 | 0.39512 | 0.39512 | 0.0 | 0.01 Output | 0.036533 | 0.0369 | 0.037179 | 0.0 | 0.00 Modify | 782.75 | 782.75 | 782.75 | 0.0 | 28.61 Other | | 0.1682 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49288e+06 ave 6.49288e+06 max 6.49288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492885 Ave neighs/atom = 811.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1576981.3 -68384.38 -1583556.4 -68669.505 275.76219 275.76219 47401.088 47401.088 17563.856 17796.577 3000 -1576872.9 -68379.679 -1583453.7 -68665.049 275.99958 275.99958 47403.047 47403.047 15163.662 15364.581 Loop time of 2745.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 762.631 hours/ns, 0.364 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1956.3 | 1956.3 | 1956.3 | 0.0 | 71.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33924 | 0.33924 | 0.33924 | 0.0 | 0.01 Output | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 0.00 Modify | 788.71 | 788.71 | 788.71 | 0.0 | 28.73 Other | | 0.1614 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4935e+06 ave 6.4935e+06 max 6.4935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493502 Ave neighs/atom = 811.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1576872.9 -68379.679 -1583453.7 -68665.049 275.99958 275.99958 47403.047 47403.047 15163.663 15364.581 4000 -1576552.3 -68365.776 -1583408.1 -68663.075 287.53605 287.53605 47406.648 47406.648 -19974.484 -20239.146 Loop time of 25076 on 1 procs for 1000 steps with 8000 atoms Performance: 0.003 ns/day, 6965.543 hours/ns, 0.040 timesteps/s 10.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22174 | 22174 | 22174 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.5021 | 5.5021 | 5.5021 | 0.0 | 0.02 Output | 0.010591 | 0.010591 | 0.010591 | 0.0 | 0.00 Modify | 2887.4 | 2887.4 | 2887.4 | 0.0 | 11.51 Other | | 9.316 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49241e+06 ave 6.49241e+06 max 6.49241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492406 Ave neighs/atom = 811.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1576552.3 -68365.776 -1583408.1 -68663.075 287.53605 287.53605 47406.648 47406.648 -19974.484 -20239.146 5000 -1576532.7 -68364.928 -1583245.6 -68656.029 281.54124 281.54124 47413.059 47413.059 -8725.4664 -8841.0788 Loop time of 52792.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.002 ns/day, 14664.547 hours/ns, 0.019 timesteps/s 6.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47406 | 47406 | 47406 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 11.419 | 11.419 | 11.419 | 0.0 | 0.02 Output | 0.00245 | 0.00245 | 0.00245 | 0.0 | 0.00 Modify | 5356 | 5356 | 5356 | 0.0 | 10.15 Other | | 19.12 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49126e+06 ave 6.49126e+06 max 6.49126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491261 Ave neighs/atom = 811.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 283.807522229527, Press = -1600.33427110254 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1576532.7 -68364.928 -1583245.6 -68656.029 281.54124 281.54124 47413.059 47413.059 -8725.4664 -8841.0788 6000 -1576437.9 -68360.817 -1583189.8 -68653.606 283.17539 283.17539 47420.733 47420.733 -21087.76 -21367.173 Loop time of 61154.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 16987.333 hours/ns, 0.016 timesteps/s 5.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54885 | 54885 | 54885 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 13.518 | 13.518 | 13.518 | 0.0 | 0.02 Output | 0.0075319 | 0.0075319 | 0.0075319 | 0.0 | 0.00 Modify | 6232.9 | 6232.9 | 6232.9 | 0.0 | 10.19 Other | | 23.21 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490702 Ave neighs/atom = 811.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 284.694451005967, Press = 250.484489416587 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1576437.9 -68360.817 -1583189.8 -68653.606 283.17539 283.17539 47420.733 47420.733 -21087.76 -21367.173 7000 -1576309 -68355.228 -1583086 -68649.105 284.22679 284.22679 47406.98 47406.98 10827.034 10970.492 Loop time of 63400.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.001 ns/day, 17611.154 hours/ns, 0.016 timesteps/s 5.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57451 | 57451 | 57451 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 13.367 | 13.367 | 13.367 | 0.0 | 0.02 Output | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.00 Modify | 5914 | 5914 | 5914 | 0.0 | 9.33 Other | | 22.04 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48981e+06 ave 6.48981e+06 max 6.48981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489810 Ave neighs/atom = 811.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 285.208221880058, Press = 177.55667145781 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1576309 -68355.228 -1583086 -68649.105 284.22679 284.22679 47406.98 47406.98 10827.034 10970.492 8000 -1576392.3 -68358.838 -1583233.5 -68655.502 286.92215 286.92215 47412.991 47412.991 -2215.2828 -2244.6353 Loop time of 23704.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.004 ns/day, 6584.630 hours/ns, 0.042 timesteps/s 9.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20934 | 20934 | 20934 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9086 | 4.9086 | 4.9086 | 0.0 | 0.02 Output | 0.003562 | 0.003562 | 0.003562 | 0.0 | 0.00 Modify | 2758.7 | 2758.7 | 2758.7 | 0.0 | 11.64 Other | | 7.398 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490935 Ave neighs/atom = 811.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 285.473708563794, Press = 177.462730261375 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1576392.3 -68358.838 -1583233.5 -68655.502 286.92215 286.92215 47412.991 47412.991 -2215.2828 -2244.6353 9000 -1576311.7 -68355.344 -1583069.8 -68648.404 283.43681 283.43681 47412.39 47412.39 2267.6433 2297.6895 Loop time of 2790.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.089 hours/ns, 0.358 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888 | 1888 | 1888 | 0.0 | 67.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35807 | 0.35807 | 0.35807 | 0.0 | 0.01 Output | 0.0056939 | 0.0056939 | 0.0056939 | 0.0 | 0.00 Modify | 901.82 | 901.82 | 901.82 | 0.0 | 32.32 Other | | 0.1557 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49028e+06 ave 6.49028e+06 max 6.49028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490275 Ave neighs/atom = 811.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 285.702364465518, Press = 249.513871635394 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1576311.7 -68355.344 -1583069.8 -68648.404 283.43681 283.43681 47412.39 47412.39 2267.6433 2297.6895 10000 -1576360.4 -68357.458 -1583165.7 -68652.56 285.41215 285.41215 47413.862 47413.862 4036.2039 4089.6836 Loop time of 2791.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.455 hours/ns, 0.358 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1881.7 | 1881.7 | 1881.7 | 0.0 | 67.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41274 | 0.41274 | 0.41274 | 0.0 | 0.01 Output | 0.006536 | 0.006536 | 0.006536 | 0.0 | 0.00 Modify | 909.35 | 909.35 | 909.35 | 0.0 | 32.57 Other | | 0.1296 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4904e+06 ave 6.4904e+06 max 6.4904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490396 Ave neighs/atom = 811.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 285.936684208059, Press = 140.338598334531 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1576360.4 -68357.458 -1583165.7 -68652.56 285.41215 285.41215 47413.862 47413.862 4036.2039 4089.6836 11000 -1576309.9 -68355.267 -1583117 -68650.45 285.48956 285.48956 47411.831 47411.831 -3406.6392 -3451.7772 Loop time of 2795.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 776.653 hours/ns, 0.358 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885.1 | 1885.1 | 1885.1 | 0.0 | 67.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41964 | 0.41964 | 0.41964 | 0.0 | 0.02 Output | 0.0025101 | 0.0025101 | 0.0025101 | 0.0 | 0.00 Modify | 910.24 | 910.24 | 910.24 | 0.0 | 32.56 Other | | 0.1447 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49041e+06 ave 6.49041e+06 max 6.49041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490414 Ave neighs/atom = 811.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.053558055367, Press = 38.8820723256245 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1576309.9 -68355.267 -1583117 -68650.45 285.48956 285.48956 47411.831 47411.831 -3406.6392 -3451.7772 12000 -1576318.1 -68355.623 -1583206.9 -68654.35 288.91823 288.91823 47417.036 47417.036 -19988.26 -20253.105 Loop time of 2792.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.677 hours/ns, 0.358 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1880.8 | 1880.8 | 1880.8 | 0.0 | 67.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.408 | 0.408 | 0.408 | 0.0 | 0.01 Output | 0.0075319 | 0.0075319 | 0.0075319 | 0.0 | 0.00 Modify | 911.04 | 911.04 | 911.04 | 0.0 | 32.63 Other | | 0.1478 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.491e+06 ave 6.491e+06 max 6.491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490997 Ave neighs/atom = 811.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.179976570007, Press = 71.8109865867798 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1576318.1 -68355.623 -1583206.9 -68654.35 288.91823 288.91823 47417.036 47417.036 -19988.26 -20253.105 13000 -1576274.8 -68353.743 -1583192.4 -68653.719 290.1258 290.1258 47410.359 47410.359 -17114.914 -17341.686 Loop time of 2736.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 760.003 hours/ns, 0.365 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1844 | 1844 | 1844 | 0.0 | 67.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45861 | 0.45861 | 0.45861 | 0.0 | 0.02 Output | 0.0047021 | 0.0047021 | 0.0047021 | 0.0 | 0.00 Modify | 891.45 | 891.45 | 891.45 | 0.0 | 32.58 Other | | 0.1111 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48941e+06 ave 6.48941e+06 max 6.48941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489413 Ave neighs/atom = 811.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.275612109538, Press = 138.754676795423 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1576274.8 -68353.743 -1583192.4 -68653.719 290.1258 290.1258 47410.359 47410.359 -17114.914 -17341.686 14000 -1576282.3 -68354.069 -1583251.2 -68656.27 292.27763 292.27763 47414.681 47414.681 -22345.257 -22641.332 Loop time of 2329.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.951 hours/ns, 0.429 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1533.2 | 1533.2 | 1533.2 | 0.0 | 65.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29199 | 0.29199 | 0.29199 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 795.46 | 795.46 | 795.46 | 0.0 | 34.15 Other | | 0.08928 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4906e+06 ave 6.4906e+06 max 6.4906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490605 Ave neighs/atom = 811.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.362762069832, Press = 118.293942313834 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1576282.3 -68354.069 -1583251.2 -68656.27 292.27763 292.27763 47414.681 47414.681 -22345.257 -22641.332 15000 -1576396.6 -68359.025 -1583242.6 -68655.896 287.12228 287.12228 47410.213 47410.213 238.67062 241.833 Loop time of 2344.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.323 hours/ns, 0.426 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1545.3 | 1545.3 | 1545.3 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31691 | 0.31691 | 0.31691 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 799.1 | 799.1 | 799.1 | 0.0 | 34.08 Other | | 0.06435 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48992e+06 ave 6.48992e+06 max 6.48992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489925 Ave neighs/atom = 811.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.506786475895, Press = 186.870217232939 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1576396.6 -68359.025 -1583242.6 -68655.896 287.12228 287.12228 47410.213 47410.213 238.67062 241.83301 16000 -1576415.1 -68359.826 -1583199 -68654.004 284.51804 284.51804 47414.262 47414.262 8578.4688 8692.1335 Loop time of 2304.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 640.093 hours/ns, 0.434 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1521.2 | 1521.2 | 1521.2 | 0.0 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31973 | 0.31973 | 0.31973 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 782.79 | 782.79 | 782.79 | 0.0 | 33.97 Other | | 0.06455 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490476 Ave neighs/atom = 811.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.452628087064, Press = 104.812165548469 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1576415.1 -68359.826 -1583199 -68654.004 284.51804 284.51804 47414.262 47414.262 8578.4688 8692.1335 17000 -1576368.4 -68357.804 -1583164 -68652.49 285.00878 285.00878 47416.298 47416.298 -20604.463 -20877.472 Loop time of 2349.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.614 hours/ns, 0.426 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1551.6 | 1551.6 | 1551.6 | 0.0 | 66.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27787 | 0.27787 | 0.27787 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 797.49 | 797.49 | 797.49 | 0.0 | 33.94 Other | | 0.08471 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4899e+06 ave 6.4899e+06 max 6.4899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489895 Ave neighs/atom = 811.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.390716597756, Press = 135.980395309496 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1576368.4 -68357.804 -1583164 -68652.49 285.00878 285.00878 47416.298 47416.298 -20604.463 -20877.472 18000 -1576425.1 -68360.26 -1583288.8 -68657.9 287.86686 287.86686 47413.812 47413.812 2245.6762 2275.4314 Loop time of 2361.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.000 hours/ns, 0.423 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.2 | 1559.2 | 1559.2 | 0.0 | 66.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33126 | 0.33126 | 0.33126 | 0.0 | 0.01 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 802.01 | 802.01 | 802.01 | 0.0 | 33.96 Other | | 0.07781 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4898e+06 ave 6.4898e+06 max 6.4898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489798 Ave neighs/atom = 811.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.299766824704, Press = 116.867638400993 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1576425.1 -68360.26 -1583288.8 -68657.9 287.86686 287.86686 47413.812 47413.812 2245.6762 2275.4314 19000 -1576271.4 -68353.597 -1583168.2 -68652.669 289.25097 289.25097 47415.595 47415.595 674.05009 682.98125 Loop time of 2349.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.679 hours/ns, 0.426 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1548.3 | 1548.3 | 1548.3 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35159 | 0.35159 | 0.35159 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 800.91 | 800.91 | 800.91 | 0.0 | 34.09 Other | | 0.06476 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490000 Ave neighs/atom = 811.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.346852226015, Press = 37.744253510724 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1576271.4 -68353.597 -1583168.2 -68652.669 289.25097 289.25097 47415.595 47415.595 674.05009 682.98126 20000 -1576337 -68356.443 -1583064.8 -68648.188 282.16497 282.16497 47418.126 47418.126 23238.317 23546.224 Loop time of 2350.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.937 hours/ns, 0.425 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550.5 | 1550.5 | 1550.5 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33588 | 0.33588 | 0.33588 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 799.67 | 799.67 | 799.67 | 0.0 | 34.02 Other | | 0.07736 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49001e+06 ave 6.49001e+06 max 6.49001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490013 Ave neighs/atom = 811.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.3883218753, Press = 99.2309937013975 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1576337 -68356.443 -1583064.8 -68648.188 282.16497 282.16497 47418.126 47418.126 23238.317 23546.224 21000 -1576215.6 -68351.178 -1583036 -68646.938 286.04859 286.04859 47414.583 47414.583 13682.924 13864.223 Loop time of 2302.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.460 hours/ns, 0.434 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1518.2 | 1518.2 | 1518.2 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2982 | 0.2982 | 0.2982 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 783.43 | 783.43 | 783.43 | 0.0 | 34.03 Other | | 0.07833 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48978e+06 ave 6.48978e+06 max 6.48978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489783 Ave neighs/atom = 811.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.449520540347, Press = 99.9826949297188 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1576215.6 -68351.178 -1583036 -68646.938 286.04859 286.04859 47414.583 47414.583 13682.924 13864.223 22000 -1576304 -68355.01 -1583091.3 -68649.335 284.66033 284.66033 47410.21 47410.21 15523.975 15729.668 Loop time of 2371.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.873 hours/ns, 0.422 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566 | 1566 | 1566 | 0.0 | 66.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35678 | 0.35678 | 0.35678 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 805.54 | 805.54 | 805.54 | 0.0 | 33.96 Other | | 0.06471 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49027e+06 ave 6.49027e+06 max 6.49027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490266 Ave neighs/atom = 811.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.517631083791, Press = 108.605083170312 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1576304 -68355.01 -1583091.3 -68649.335 284.66033 284.66033 47410.21 47410.21 15523.975 15729.668 23000 -1576329 -68356.095 -1583146 -68651.707 285.90484 285.90484 47419.104 47419.104 -5577.495 -5651.3968 Loop time of 2358.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.206 hours/ns, 0.424 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.1 | 1554.1 | 1554.1 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34659 | 0.34659 | 0.34659 | 0.0 | 0.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 804.27 | 804.27 | 804.27 | 0.0 | 34.10 Other | | 0.06536 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49099e+06 ave 6.49099e+06 max 6.49099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490987 Ave neighs/atom = 811.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.56800029573, Press = 110.602730795306 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1576329 -68356.095 -1583146 -68651.707 285.90484 285.90484 47419.104 47419.104 -5577.495 -5651.3968 24000 -1576373.3 -68358.016 -1583186.2 -68653.45 285.73314 285.73314 47408.503 47408.503 20812.485 21088.251 Loop time of 2392.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.493 hours/ns, 0.418 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574.2 | 1574.2 | 1574.2 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32739 | 0.32739 | 0.32739 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 817.63 | 817.63 | 817.63 | 0.0 | 34.18 Other | | 0.06506 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48975e+06 ave 6.48975e+06 max 6.48975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489747 Ave neighs/atom = 811.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.566222098602, Press = 133.317208983889 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1576373.3 -68358.016 -1583186.2 -68653.45 285.73314 285.73314 47408.503 47408.503 20812.485 21088.251 25000 -1576329 -68356.093 -1583209.9 -68654.48 288.58945 288.58945 47420.71 47420.71 -8065.7411 -8172.6122 Loop time of 2358.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.230 hours/ns, 0.424 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 | 1559.5 | 1559.5 | 1559.5 | 0.0 | 66.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31361 | 0.31361 | 0.31361 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 798.94 | 798.94 | 798.94 | 0.0 | 33.87 Other | | 0.0651 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4915e+06 ave 6.4915e+06 max 6.4915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491496 Ave neighs/atom = 811.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.587989250723, Press = 122.73719883647 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1576329 -68356.093 -1583209.9 -68654.48 288.58945 288.58945 47420.71 47420.71 -8065.7411 -8172.6122 26000 -1576289.7 -68354.391 -1583230.8 -68655.385 291.11054 291.11054 47414.849 47414.849 18775.147 19023.918 Loop time of 2343.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.999 hours/ns, 0.427 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1541.7 | 1541.7 | 1541.7 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33017 | 0.33017 | 0.33017 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 801.49 | 801.49 | 801.49 | 0.0 | 34.20 Other | | 0.06522 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4895e+06 ave 6.4895e+06 max 6.4895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489499 Ave neighs/atom = 811.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.587803476061, Press = 128.09316125866 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1576289.7 -68354.391 -1583230.8 -68655.385 291.11054 291.11054 47414.849 47414.849 18775.147 19023.918 27000 -1576325.4 -68355.939 -1583164.4 -68652.505 286.827 286.827 47413.871 47413.871 -28872.766 -29255.33 Loop time of 2429.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.757 hours/ns, 0.412 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1596.1 | 1596.1 | 1596.1 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36949 | 0.36949 | 0.36949 | 0.0 | 0.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 832.58 | 832.58 | 832.58 | 0.0 | 34.28 Other | | 0.0864 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489910 Ave neighs/atom = 811.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.625380918856, Press = 107.099744452047 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1576325.4 -68355.939 -1583164.4 -68652.505 286.827 286.827 47413.871 47413.871 -28872.766 -29255.33 28000 -1576382.7 -68358.422 -1583234.3 -68655.536 287.35718 287.35718 47409.382 47409.382 17522.909 17755.088 Loop time of 2414.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.683 hours/ns, 0.414 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1589.3 | 1589.3 | 1589.3 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31787 | 0.31787 | 0.31787 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 824.78 | 824.78 | 824.78 | 0.0 | 34.16 Other | | 0.09166 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489997 Ave neighs/atom = 811.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.648736947181, Press = 137.303088368861 Setting up Verlet run ... Unit style : real Current step : 28000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1576382.7 -68358.422 -1583234.3 -68655.536 287.35718 287.35718 47409.382 47409.382 17522.909 17755.088 29000 -1576373.2 -68358.012 -1583298.1 -68658.302 290.42939 290.42939 47408.458 47408.458 -2456.3684 -2488.9153 Loop time of 2427.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.273 hours/ns, 0.412 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1602.4 | 1602.4 | 1602.4 | 0.0 | 66.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30029 | 0.30029 | 0.30029 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 824.61 | 824.61 | 824.61 | 0.0 | 33.97 Other | | 0.1159 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490564 Ave neighs/atom = 811.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.672250884105, Press = 168.020573146312 Setting up Verlet run ... Unit style : real Current step : 29000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1576373.2 -68358.012 -1583298.1 -68658.302 290.42939 290.42939 47408.458 47408.458 -2456.3684 -2488.9153 30000 -1576433 -68360.603 -1583238.1 -68655.701 285.407 285.407 47415.521 47415.521 -7411.3673 -7509.5679 Loop time of 2412.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 670.009 hours/ns, 0.415 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1587.7 | 1587.7 | 1587.7 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28649 | 0.28649 | 0.28649 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 823.95 | 823.95 | 823.95 | 0.0 | 34.16 Other | | 0.09136 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49156e+06 ave 6.49156e+06 max 6.49156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491556 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.664691972361, Press = 157.116946735402 Setting up Verlet run ... Unit style : real Current step : 30000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1576433 -68360.603 -1583238.1 -68655.701 285.407 285.407 47415.521 47415.521 -7411.3673 -7509.5679 31000 -1576364.5 -68357.633 -1583183.6 -68653.336 285.99306 285.99306 47422.216 47422.216 -27743.74 -28111.345 Loop time of 2422.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 672.937 hours/ns, 0.413 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1604.5 | 1604.5 | 1604.5 | 0.0 | 66.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26709 | 0.26709 | 0.26709 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 817.75 | 817.75 | 817.75 | 0.0 | 33.76 Other | | 0.07834 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489906 Ave neighs/atom = 811.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.622509591909, Press = 118.352629010901 Setting up Verlet run ... Unit style : real Current step : 31000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1576364.5 -68357.633 -1583183.6 -68653.336 285.99306 285.99306 47422.216 47422.216 -27743.74 -28111.345 32000 -1576310.9 -68355.308 -1583196.4 -68653.893 288.78024 288.78024 47413.292 47413.292 -4022.3104 -4075.606 Loop time of 2432.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.566 hours/ns, 0.411 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.4 | 1603.4 | 1603.4 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31723 | 0.31723 | 0.31723 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 828.26 | 828.26 | 828.26 | 0.0 | 34.06 Other | | 0.09103 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48912e+06 ave 6.48912e+06 max 6.48912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489121 Ave neighs/atom = 811.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.625826339527, Press = 124.998756692104 Setting up Verlet run ... Unit style : real Current step : 32000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1576310.9 -68355.308 -1583196.4 -68653.893 288.78024 288.78024 47413.292 47413.292 -4022.3104 -4075.606 33000 -1576249.5 -68352.646 -1583122.3 -68650.678 288.24496 288.24496 47407.252 47407.252 -1946.5959 -1972.3883 Loop time of 2434.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 676.385 hours/ns, 0.411 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.6 | 1603.6 | 1603.6 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29049 | 0.29049 | 0.29049 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 830.99 | 830.99 | 830.99 | 0.0 | 34.13 Other | | 0.09012 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49012e+06 ave 6.49012e+06 max 6.49012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490120 Ave neighs/atom = 811.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.661289778153, Press = 133.654731500959 Setting up Verlet run ... Unit style : real Current step : 33000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1576249.5 -68352.646 -1583122.3 -68650.678 288.24496 288.24496 47407.252 47407.252 -1946.5959 -1972.3883 34000 -1576399.1 -68359.135 -1583217.8 -68654.823 285.9784 285.9784 47407.726 47407.726 7977.6309 8083.3345 Loop time of 2479.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 688.638 hours/ns, 0.403 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1635.1 | 1635.1 | 1635.1 | 0.0 | 65.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33926 | 0.33926 | 0.33926 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 843.6 | 843.6 | 843.6 | 0.0 | 34.03 Other | | 0.06596 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49133e+06 ave 6.49133e+06 max 6.49133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491326 Ave neighs/atom = 811.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.695664389942, Press = 91.7645543286702 Setting up Verlet run ... Unit style : real Current step : 34000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1576399.1 -68359.135 -1583217.8 -68654.823 285.9784 285.9784 47407.726 47407.726 7977.6309 8083.3345 35000 -1576250.3 -68352.68 -1583077 -68648.717 286.31635 286.31635 47409.266 47409.266 11393.204 11544.164 Loop time of 2461.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.697 hours/ns, 0.406 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1626.7 | 1626.7 | 1626.7 | 0.0 | 66.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29019 | 0.29019 | 0.29019 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 834.23 | 834.23 | 834.23 | 0.0 | 33.89 Other | | 0.07876 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49107e+06 ave 6.49107e+06 max 6.49107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491066 Ave neighs/atom = 811.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.7059224827, Press = 89.8695867326934 Setting up Verlet run ... Unit style : real Current step : 35000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1576250.3 -68352.68 -1583077 -68648.717 286.31635 286.31635 47409.266 47409.266 11393.204 11544.164 36000 -1576377.2 -68358.184 -1583082.7 -68648.964 281.23167 281.23167 47415.827 47415.827 -24192.34 -24512.889 Loop time of 2439.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 677.614 hours/ns, 0.410 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1605.2 | 1605.2 | 1605.2 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28061 | 0.28061 | 0.28061 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 833.82 | 833.82 | 833.82 | 0.0 | 34.18 Other | | 0.07925 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49101e+06 ave 6.49101e+06 max 6.49101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491008 Ave neighs/atom = 811.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.718895030375, Press = 90.8454330545795 Setting up Verlet run ... Unit style : real Current step : 36000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1576377.2 -68358.184 -1583082.7 -68648.964 281.23167 281.23167 47415.827 47415.827 -24192.34 -24512.889 37000 -1576381.4 -68358.365 -1583199.1 -68654.011 285.93837 285.93837 47416.111 47416.111 -2742.8109 -2779.1532 Loop time of 2451.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 681.061 hours/ns, 0.408 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1614.6 | 1614.6 | 1614.6 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26631 | 0.26631 | 0.26631 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 836.87 | 836.87 | 836.87 | 0.0 | 34.13 Other | | 0.07363 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4905e+06 ave 6.4905e+06 max 6.4905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490505 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.712223922319, Press = 102.128631167607 Setting up Verlet run ... Unit style : real Current step : 37000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1576381.4 -68358.365 -1583199.1 -68654.011 285.93837 285.93837 47416.111 47416.111 -2742.8109 -2779.1532 38000 -1576334.8 -68356.346 -1583221.9 -68654.999 288.84602 288.84602 47412.178 47412.178 -11665.837 -11820.409 Loop time of 2480.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.121 hours/ns, 0.403 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1631.2 | 1631.2 | 1631.2 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32764 | 0.32764 | 0.32764 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 849.19 | 849.19 | 849.19 | 0.0 | 34.23 Other | | 0.0784 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49071e+06 ave 6.49071e+06 max 6.49071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490713 Ave neighs/atom = 811.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.726208199732, Press = 87.0976101124493 Setting up Verlet run ... Unit style : real Current step : 38000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1576334.8 -68356.346 -1583221.9 -68654.999 288.84602 288.84602 47412.178 47412.178 -11665.837 -11820.409 39000 -1576267.7 -68353.437 -1583151.2 -68651.934 288.69454 288.69454 47418.566 47418.566 -17254.092 -17482.708 Loop time of 2466.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 685.274 hours/ns, 0.405 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1623.8 | 1623.8 | 1623.8 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31991 | 0.31991 | 0.31991 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 842.79 | 842.79 | 842.79 | 0.0 | 34.16 Other | | 0.06587 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490696 Ave neighs/atom = 811.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.775431596259, Press = 61.3513022430129 Setting up Verlet run ... Unit style : real Current step : 39000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1576267.7 -68353.437 -1583151.2 -68651.934 288.69454 288.69454 47418.566 47418.566 -17254.091 -17482.708 40000 -1576321.6 -68355.775 -1583162.1 -68652.405 286.88985 286.88985 47411.598 47411.598 2727.9358 2764.0809 Loop time of 2504.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 695.770 hours/ns, 0.399 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1646.7 | 1646.7 | 1646.7 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30019 | 0.30019 | 0.30019 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 857.68 | 857.68 | 857.68 | 0.0 | 34.24 Other | | 0.06584 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489906 Ave neighs/atom = 811.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.793646359451, Press = 52.6917734210633 Setting up Verlet run ... Unit style : real Current step : 40000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1576321.6 -68355.775 -1583162.1 -68652.405 286.88985 286.88985 47411.598 47411.598 2727.9358 2764.0809 41000 -1576265.5 -68353.341 -1583060 -68647.978 284.96222 284.96222 47416.222 47416.222 -4495.6409 -4555.2082 Loop time of 2530.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.868 hours/ns, 0.395 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1664.6 | 1664.6 | 1664.6 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29318 | 0.29318 | 0.29318 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 865.35 | 865.35 | 865.35 | 0.0 | 34.20 Other | | 0.06634 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490478 Ave neighs/atom = 811.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.828277533831, Press = 37.7783629225303 Setting up Verlet run ... Unit style : real Current step : 41000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1576265.5 -68353.341 -1583060 -68647.978 284.96222 284.96222 47416.222 47416.222 -4495.6409 -4555.2082 42000 -1576235.8 -68352.051 -1583100.4 -68649.731 287.90503 287.90503 47412.792 47412.792 20149.275 20416.253 Loop time of 2556.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.239 hours/ns, 0.391 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1684 | 1684 | 1684 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30419 | 0.30419 | 0.30419 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 872.5 | 872.5 | 872.5 | 0.0 | 34.12 Other | | 0.07823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49045e+06 ave 6.49045e+06 max 6.49045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490446 Ave neighs/atom = 811.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.829505646166, Press = 42.6647111107514 Setting up Verlet run ... Unit style : real Current step : 42000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1576235.8 -68352.051 -1583100.4 -68649.731 287.90503 287.90503 47412.792 47412.792 20149.275 20416.253 43000 -1576246.5 -68352.515 -1583111.1 -68650.196 287.90606 287.90606 47410.248 47410.248 20716.112 20990.601 Loop time of 2539.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 705.409 hours/ns, 0.394 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1669.5 | 1669.5 | 1669.5 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29421 | 0.29421 | 0.29421 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 869.59 | 869.59 | 869.59 | 0.0 | 34.24 Other | | 0.07998 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49033e+06 ave 6.49033e+06 max 6.49033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490333 Ave neighs/atom = 811.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.858346815642, Press = 48.0320649902303 Setting up Verlet run ... Unit style : real Current step : 43000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1576246.5 -68352.515 -1583111.1 -68650.196 287.90606 287.90606 47410.248 47410.248 20716.112 20990.601 44000 -1576338.6 -68356.512 -1583204.4 -68654.239 287.95067 287.95067 47414.866 47414.866 3171.3486 3213.369 Loop time of 2546.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 707.227 hours/ns, 0.393 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1679.1 | 1679.1 | 1679.1 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32089 | 0.32089 | 0.32089 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 866.5 | 866.5 | 866.5 | 0.0 | 34.03 Other | | 0.08 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49081e+06 ave 6.49081e+06 max 6.49081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490806 Ave neighs/atom = 811.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.872877018558, Press = 50.7639710924133 Setting up Verlet run ... Unit style : real Current step : 44000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1576338.6 -68356.512 -1583204.4 -68654.239 287.95067 287.95067 47414.866 47414.866 3171.3486 3213.369 45000 -1576330.5 -68356.159 -1583223.5 -68655.069 289.09485 289.09485 47417.922 47417.922 1082.8421 1097.1897 Loop time of 2535.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.208 hours/ns, 0.394 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1665.8 | 1665.8 | 1665.8 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29712 | 0.29712 | 0.29712 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 868.94 | 868.94 | 868.94 | 0.0 | 34.28 Other | | 0.08154 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49006e+06 ave 6.49006e+06 max 6.49006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490056 Ave neighs/atom = 811.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.904459379153, Press = 41.4600498582108 Setting up Verlet run ... Unit style : real Current step : 45000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1576330.5 -68356.159 -1583223.5 -68655.069 289.09485 289.09485 47417.922 47417.922 1082.8421 1097.1898 46000 -1576340.3 -68356.583 -1583202.2 -68654.145 287.79095 287.79095 47412.265 47412.265 -13951.324 -14136.179 Loop time of 2548.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 707.847 hours/ns, 0.392 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1677.8 | 1677.8 | 1677.8 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31467 | 0.31467 | 0.31467 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 870.05 | 870.05 | 870.05 | 0.0 | 34.14 Other | | 0.06669 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48962e+06 ave 6.48962e+06 max 6.48962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489623 Ave neighs/atom = 811.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.88310907099, Press = 57.5089228719349 Setting up Verlet run ... Unit style : real Current step : 46000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1576340.3 -68356.583 -1583202.2 -68654.145 287.79095 287.79095 47412.265 47412.265 -13951.324 -14136.179 47000 -1576334.5 -68356.333 -1583226.3 -68655.188 289.04217 289.04217 47405.979 47405.979 -3053.8886 -3094.3526 Loop time of 2595.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 720.948 hours/ns, 0.385 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1704.6 | 1704.6 | 1704.6 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36667 | 0.36667 | 0.36667 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 890.37 | 890.37 | 890.37 | 0.0 | 34.31 Other | | 0.06634 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4904e+06 ave 6.4904e+06 max 6.4904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490399 Ave neighs/atom = 811.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.895971655417, Press = 42.8938296820167 Setting up Verlet run ... Unit style : real Current step : 47000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1576334.5 -68356.333 -1583226.3 -68655.188 289.04217 289.04217 47405.979 47405.979 -3053.8886 -3094.3526 48000 -1576302.5 -68354.945 -1583160.5 -68652.338 287.62774 287.62774 47416.517 47416.517 -29067.292 -29452.434 Loop time of 2550.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.433 hours/ns, 0.392 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1677.5 | 1677.5 | 1677.5 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28574 | 0.28574 | 0.28574 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 872.5 | 872.5 | 872.5 | 0.0 | 34.21 Other | | 0.07867 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49079e+06 ave 6.49079e+06 max 6.49079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490791 Ave neighs/atom = 811.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.899679715806, Press = 41.1215085302129 Setting up Verlet run ... Unit style : real Current step : 48000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1576302.5 -68354.945 -1583160.5 -68652.338 287.62774 287.62774 47416.517 47416.517 -29067.292 -29452.434 49000 -1576423.3 -68360.184 -1583251.3 -68656.272 286.36588 286.36588 47416.59 47416.59 -10702.827 -10844.639 Loop time of 2623.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.880 hours/ns, 0.381 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725.3 | 1725.3 | 1725.3 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29931 | 0.29931 | 0.29931 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 898.28 | 898.28 | 898.28 | 0.0 | 34.23 Other | | 0.06629 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4896e+06 ave 6.4896e+06 max 6.4896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489603 Ave neighs/atom = 811.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.890106114341, Press = 53.3314076145639 Setting up Verlet run ... Unit style : real Current step : 49000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1576423.3 -68360.184 -1583251.3 -68656.272 286.36588 286.36588 47416.59 47416.59 -10702.827 -10844.639 50000 -1576373.3 -68358.017 -1583259.9 -68656.646 288.82324 288.82324 47418.005 47418.005 19694.402 19955.353 Loop time of 2575.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 715.283 hours/ns, 0.388 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1696.4 | 1696.4 | 1696.4 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3181 | 0.3181 | 0.3181 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 878.18 | 878.18 | 878.18 | 0.0 | 34.10 Other | | 0.08058 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48969e+06 ave 6.48969e+06 max 6.48969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489690 Ave neighs/atom = 811.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.850960469091, Press = 70.595634254405 Setting up Verlet run ... Unit style : real Current step : 50000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1576373.3 -68358.017 -1583259.9 -68656.646 288.82324 288.82324 47418.005 47418.005 19694.402 19955.353 51000 -1576397.7 -68359.073 -1583216.6 -68654.768 285.98575 285.98575 47407.346 47407.346 19832.77 20095.554 Loop time of 2661.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.298 hours/ns, 0.376 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 | 1749.7 | 1749.7 | 1749.7 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37123 | 0.37123 | 0.37123 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 911.37 | 911.37 | 911.37 | 0.0 | 34.24 Other | | 0.06823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48966e+06 ave 6.48966e+06 max 6.48966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489663 Ave neighs/atom = 811.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.836649479793, Press = 74.2248904232931 Setting up Verlet run ... Unit style : real Current step : 51000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1576397.7 -68359.073 -1583216.6 -68654.768 285.98575 285.98575 47407.346 47407.346 19832.77 20095.554 52000 -1576391.2 -68358.79 -1583177.6 -68653.078 284.62438 284.62438 47411.653 47411.653 10105.027 10238.919 Loop time of 2603.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 723.062 hours/ns, 0.384 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1707.1 | 1707.1 | 1707.1 | 0.0 | 65.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32704 | 0.32704 | 0.32704 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 895.52 | 895.52 | 895.52 | 0.0 | 34.40 Other | | 0.08085 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49144e+06 ave 6.49144e+06 max 6.49144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491441 Ave neighs/atom = 811.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.837824968669, Press = 80.1318028096081 Setting up Verlet run ... Unit style : real Current step : 52000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1576391.2 -68358.79 -1583177.6 -68653.078 284.62438 284.62438 47411.653 47411.653 10105.027 10238.919 53000 -1576368.4 -68357.802 -1583176.1 -68653.011 285.51492 285.51492 47417.604 47417.604 -13.103275 -13.276894 Loop time of 2631.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.006 hours/ns, 0.380 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1737.9 | 1737.9 | 1737.9 | 0.0 | 66.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37487 | 0.37487 | 0.37487 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 893.32 | 893.32 | 893.32 | 0.0 | 33.95 Other | | 0.06798 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490921 Ave neighs/atom = 811.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.848289970839, Press = 84.8429880904867 Setting up Verlet run ... Unit style : real Current step : 53000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1576368.4 -68357.802 -1583176.1 -68653.011 285.51492 285.51492 47417.604 47417.604 -13.103273 -13.276892 54000 -1576211 -68350.978 -1582985.9 -68644.765 284.13947 284.13947 47419.384 47419.384 -16230.588 -16445.643 Loop time of 2606.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 723.994 hours/ns, 0.384 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1713.7 | 1713.7 | 1713.7 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32856 | 0.32856 | 0.32856 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 892.24 | 892.24 | 892.24 | 0.0 | 34.23 Other | | 0.1001 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489489 Ave neighs/atom = 811.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.865977138135, Press = 69.1925847285733 Setting up Verlet run ... Unit style : real Current step : 54000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1576211 -68350.978 -1582985.9 -68644.765 284.13947 284.13947 47419.384 47419.384 -16230.588 -16445.643 55000 -1576320.1 -68355.707 -1583223.9 -68655.087 289.54952 289.54952 47420.449 47420.449 -2207.1013 -2236.3454 Loop time of 2608.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.466 hours/ns, 0.383 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1716.9 | 1716.9 | 1716.9 | 0.0 | 65.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33436 | 0.33436 | 0.33436 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 890.78 | 890.78 | 890.78 | 0.0 | 34.15 Other | | 0.08121 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48971e+06 ave 6.48971e+06 max 6.48971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489710 Ave neighs/atom = 811.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.89463321721, Press = 66.9326514483012 Setting up Verlet run ... Unit style : real Current step : 55000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1576320.1 -68355.707 -1583223.9 -68655.087 289.54952 289.54952 47420.449 47420.449 -2207.1013 -2236.3454 56000 -1576332.9 -68356.265 -1583152.1 -68651.972 285.99712 285.99712 47412.636 47412.636 15026.528 15225.629 Loop time of 2650.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.259 hours/ns, 0.377 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1745.2 | 1745.2 | 1745.2 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32259 | 0.32259 | 0.32259 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 904.97 | 904.97 | 904.97 | 0.0 | 34.14 Other | | 0.06904 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48967e+06 ave 6.48967e+06 max 6.48967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489668 Ave neighs/atom = 811.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.896449230792, Press = 78.6046340551125 Setting up Verlet run ... Unit style : real Current step : 56000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1576332.9 -68356.265 -1583152.1 -68651.972 285.99712 285.99712 47412.636 47412.636 15026.528 15225.629 57000 -1576316.3 -68355.542 -1583128.7 -68650.958 285.71602 285.71602 47409.254 47409.254 -32394.99 -32824.223 Loop time of 2694.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 748.489 hours/ns, 0.371 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1767.8 | 1767.8 | 1767.8 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30262 | 0.30262 | 0.30262 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 926.39 | 926.39 | 926.39 | 0.0 | 34.38 Other | | 0.08191 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49051e+06 ave 6.49051e+06 max 6.49051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490506 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.891208828268, Press = 61.9316385805982 Setting up Verlet run ... Unit style : real Current step : 57000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1576316.3 -68355.542 -1583128.7 -68650.958 285.71602 285.71602 47409.254 47409.254 -32394.99 -32824.223 58000 -1576260 -68353.104 -1583063.8 -68648.142 285.3496 285.3496 47407.936 47407.936 19208.966 19463.485 Loop time of 2666.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.724 hours/ns, 0.375 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1746.5 | 1746.5 | 1746.5 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29651 | 0.29651 | 0.29651 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 919.76 | 919.76 | 919.76 | 0.0 | 34.49 Other | | 0.08208 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49074e+06 ave 6.49074e+06 max 6.49074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490744 Ave neighs/atom = 811.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.923947350091, Press = 60.6741727796824 Setting up Verlet run ... Unit style : real Current step : 58000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1576260 -68353.104 -1583063.8 -68648.142 285.3496 285.3496 47407.936 47407.936 19208.966 19463.485 59000 -1576325.4 -68355.94 -1583144.4 -68651.638 285.98851 285.98851 47424.9 47424.9 -26030.307 -26375.209 Loop time of 2339.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.937 hours/ns, 0.427 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1536.8 | 1536.8 | 1536.8 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2594 | 0.2594 | 0.2594 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 802.65 | 802.65 | 802.65 | 0.0 | 34.30 Other | | 0.06663 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49112e+06 ave 6.49112e+06 max 6.49112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491120 Ave neighs/atom = 811.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.935568987811, Press = 66.4006122924204 Setting up Verlet run ... Unit style : real Current step : 59000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1576325.4 -68355.94 -1583144.4 -68651.638 285.98851 285.98851 47424.9 47424.9 -26030.307 -26375.209 60000 -1576343.2 -68356.711 -1583136.3 -68651.285 284.90179 284.90179 47418.401 47418.401 -10329.344 -10466.208 Loop time of 2246.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 624.021 hours/ns, 0.445 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 | 1481.5 | 1481.5 | 1481.5 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26575 | 0.26575 | 0.26575 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 764.69 | 764.69 | 764.69 | 0.0 | 34.04 Other | | 0.06858 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48869e+06 ave 6.48869e+06 max 6.48869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488690 Ave neighs/atom = 811.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.920705254819, Press = 65.5523631556578 Setting up Verlet run ... Unit style : real Current step : 60000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1576343.2 -68356.711 -1583136.3 -68651.285 284.90179 284.90179 47418.401 47418.401 -10329.344 -10466.208 61000 -1576276.5 -68353.818 -1583132.6 -68651.127 287.54582 287.54582 47406.121 47406.121 36544.126 37028.336 Loop time of 2250.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 625.111 hours/ns, 0.444 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 | 1481.3 | 1481.3 | 1481.3 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27101 | 0.27101 | 0.27101 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 768.77 | 768.77 | 768.77 | 0.0 | 34.16 Other | | 0.06916 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49019e+06 ave 6.49019e+06 max 6.49019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490190 Ave neighs/atom = 811.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.939152908657, Press = 68.5225394442835 Setting up Verlet run ... Unit style : real Current step : 61000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1576276.5 -68353.818 -1583132.6 -68651.127 287.54582 287.54582 47406.121 47406.121 36544.126 37028.336 62000 -1576427.4 -68360.361 -1583293.3 -68658.094 287.95633 287.95633 47409.975 47409.975 259.36794 262.80457 Loop time of 2264.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.994 hours/ns, 0.442 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 | 1492 | 1492 | 1492 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26719 | 0.26719 | 0.26719 | 0.0 | 0.01 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 772.07 | 772.07 | 772.07 | 0.0 | 34.10 Other | | 0.06995 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49149e+06 ave 6.49149e+06 max 6.49149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491494 Ave neighs/atom = 811.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.956929082186, Press = 51.3665783797227 Setting up Verlet run ... Unit style : real Current step : 62000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1576427.4 -68360.361 -1583293.3 -68658.094 287.95633 287.95633 47409.975 47409.975 259.36795 262.80457 63000 -1576287 -68354.274 -1583215.5 -68654.721 290.58147 290.58147 47414.376 47414.376 4564.4059 4624.8842 Loop time of 2268.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.057 hours/ns, 0.441 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 | 1493.5 | 1493.5 | 1493.5 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2671 | 0.2671 | 0.2671 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 774.39 | 774.39 | 774.39 | 0.0 | 34.14 Other | | 0.06879 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49053e+06 ave 6.49053e+06 max 6.49053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490532 Ave neighs/atom = 811.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.94415920711, Press = 57.1088022840849 Setting up Verlet run ... Unit style : real Current step : 63000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1576287 -68354.274 -1583215.5 -68654.721 290.58147 290.58147 47414.376 47414.376 4564.4059 4624.8842 64000 -1576186.9 -68349.935 -1583110.1 -68650.15 290.35749 290.35749 47418.847 47418.847 -7696.8609 -7798.8443 Loop time of 2276.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 632.379 hours/ns, 0.439 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 | 1496.9 | 1496.9 | 1496.9 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27027 | 0.27027 | 0.27027 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 779.35 | 779.35 | 779.35 | 0.0 | 34.23 Other | | 0.06868 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49084e+06 ave 6.49084e+06 max 6.49084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490835 Ave neighs/atom = 811.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.951554281556, Press = 60.7004182635749 Setting up Verlet run ... Unit style : real Current step : 64000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1576186.9 -68349.935 -1583110.1 -68650.15 290.35749 290.35749 47418.847 47418.847 -7696.8609 -7798.8443 65000 -1576406.3 -68359.448 -1583189.2 -68653.582 284.47549 284.47549 47408.638 47408.638 -2361.9403 -2393.2361 Loop time of 2284.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.470 hours/ns, 0.438 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 | 1505.3 | 1505.3 | 1505.3 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27199 | 0.27199 | 0.27199 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 778.47 | 778.47 | 778.47 | 0.0 | 34.08 Other | | 0.0705 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48975e+06 ave 6.48975e+06 max 6.48975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489751 Ave neighs/atom = 811.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.970534904912, Press = 62.2777613218497 Setting up Verlet run ... Unit style : real Current step : 65000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1576406.3 -68359.448 -1583189.2 -68653.582 284.47549 284.47549 47408.638 47408.638 -2361.9403 -2393.236 66000 -1576367.1 -68357.746 -1583188.8 -68653.564 286.10351 286.10351 47416.739 47416.739 2735.6415 2771.8887 Loop time of 2293.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.980 hours/ns, 0.436 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 | 1510 | 1510 | 1510 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27065 | 0.27065 | 0.27065 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 782.81 | 782.81 | 782.81 | 0.0 | 34.14 Other | | 0.06991 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49106e+06 ave 6.49106e+06 max 6.49106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491057 Ave neighs/atom = 811.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.946404201554, Press = 65.7535456346044 Setting up Verlet run ... Unit style : real Current step : 66000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1576367.1 -68357.746 -1583188.8 -68653.564 286.10351 286.10351 47416.739 47416.739 2735.6415 2771.8887 67000 -1576404.6 -68359.372 -1583197.3 -68653.934 284.88968 284.88968 47421.302 47421.302 -10789.024 -10931.978 Loop time of 2301.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.282 hours/ns, 0.435 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 | 1512.4 | 1512.4 | 1512.4 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26486 | 0.26486 | 0.26486 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 788.69 | 788.69 | 788.69 | 0.0 | 34.27 Other | | 0.06871 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489910 Ave neighs/atom = 811.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.931660486572, Press = 62.633456445429 Setting up Verlet run ... Unit style : real Current step : 67000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1576404.6 -68359.372 -1583197.3 -68653.934 284.88968 284.88968 47421.302 47421.302 -10789.024 -10931.978 68000 -1576286.2 -68354.241 -1583070.5 -68648.432 284.53088 284.53088 47416.257 47416.257 -12879.333 -13049.984 Loop time of 2308.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.385 hours/ns, 0.433 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 | 1520.2 | 1520.2 | 1520.2 | 0.0 | 65.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26593 | 0.26593 | 0.26593 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 788.49 | 788.49 | 788.49 | 0.0 | 34.15 Other | | 0.0692 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48908e+06 ave 6.48908e+06 max 6.48908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489083 Ave neighs/atom = 811.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.929364521404, Press = 67.2141394005608 Setting up Verlet run ... Unit style : real Current step : 68000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1576286.2 -68354.241 -1583070.5 -68648.432 284.53088 284.53088 47416.257 47416.257 -12879.333 -13049.984 69000 -1576359.9 -68357.434 -1583246.4 -68656.063 288.8227 288.8227 47406.206 47406.206 31048.39 31459.781 Loop time of 2322.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 645.201 hours/ns, 0.431 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 | 1529.8 | 1529.8 | 1529.8 | 0.0 | 65.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27286 | 0.27286 | 0.27286 | 0.0 | 0.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 792.54 | 792.54 | 792.54 | 0.0 | 34.12 Other | | 0.0764 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48992e+06 ave 6.48992e+06 max 6.48992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489924 Ave neighs/atom = 811.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.935223308293, Press = 77.8012568775708 Setting up Verlet run ... Unit style : real Current step : 69000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1576359.9 -68357.434 -1583246.4 -68656.063 288.8227 288.8227 47406.206 47406.206 31048.39 31459.781 70000 -1576351.4 -68357.066 -1583233.2 -68655.487 288.62226 288.62226 47419.224 47419.224 -29246.707 -29634.226 Loop time of 2326.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.325 hours/ns, 0.430 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 | 1524.6 | 1524.6 | 1524.6 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2757 | 0.2757 | 0.2757 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 801.8 | 801.8 | 801.8 | 0.0 | 34.46 Other | | 0.07094 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49113e+06 ave 6.49113e+06 max 6.49113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491134 Ave neighs/atom = 811.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.928431680879, Press = 65.9177443601419 Setting up Verlet run ... Unit style : real Current step : 70000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1576351.4 -68357.066 -1583233.2 -68655.487 288.62226 288.62226 47419.224 47419.224 -29246.707 -29634.226 71000 -1576268.6 -68353.473 -1583170 -68652.749 289.4489 289.4489 47410.946 47410.946 13753.606 13935.842 Loop time of 2334.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.609 hours/ns, 0.428 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 | 1531.7 | 1531.7 | 1531.7 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27133 | 0.27133 | 0.27133 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 802.91 | 802.91 | 802.91 | 0.0 | 34.39 Other | | 0.07016 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48998e+06 ave 6.48998e+06 max 6.48998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489975 Ave neighs/atom = 811.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.942061210938, Press = 60.5337146393166 Setting up Verlet run ... Unit style : real Current step : 71000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1576268.6 -68353.473 -1583170 -68652.749 289.4489 289.4489 47410.946 47410.946 13753.606 13935.842 72000 -1576439.9 -68360.902 -1583162.2 -68652.411 281.93655 281.93655 47407.073 47407.073 -18522.936 -18768.365 Loop time of 2348.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.326 hours/ns, 0.426 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 | 1543.4 | 1543.4 | 1543.4 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26581 | 0.26581 | 0.26581 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 804.65 | 804.65 | 804.65 | 0.0 | 34.26 Other | | 0.06954 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49054e+06 ave 6.49054e+06 max 6.49054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490537 Ave neighs/atom = 811.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.930568691336, Press = 58.8732480454113 Setting up Verlet run ... Unit style : real Current step : 72000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1576439.9 -68360.902 -1583162.2 -68652.411 281.93655 281.93655 47407.073 47407.073 -18522.936 -18768.365 73000 -1576276.1 -68353.802 -1583107.9 -68650.056 286.52632 286.52632 47411.812 47411.812 -5910.0199 -5988.3277 Loop time of 2359.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.461 hours/ns, 0.424 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 | 1550 | 1550 | 1550 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26912 | 0.26912 | 0.26912 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 809.36 | 809.36 | 809.36 | 0.0 | 34.30 Other | | 0.07072 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49185e+06 ave 6.49185e+06 max 6.49185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491846 Ave neighs/atom = 811.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.934802245059, Press = 59.9307330029367 Setting up Verlet run ... Unit style : real Current step : 73000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1576276.1 -68353.802 -1583107.9 -68650.056 286.52632 286.52632 47411.812 47411.812 -5910.0199 -5988.3277 74000 -1576364.8 -68357.649 -1583172.7 -68652.867 285.52367 285.52367 47405.858 47405.858 31804.25 32225.656 Loop time of 2364.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.836 hours/ns, 0.423 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 | 1550.6 | 1550.6 | 1550.6 | 0.0 | 65.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27099 | 0.27099 | 0.27099 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 813.67 | 813.67 | 813.67 | 0.0 | 34.41 Other | | 0.07073 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49105e+06 ave 6.49105e+06 max 6.49105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491050 Ave neighs/atom = 811.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.937908738909, Press = 62.4971372148552 Setting up Verlet run ... Unit style : real Current step : 74000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1576364.8 -68357.649 -1583172.7 -68652.867 285.52367 285.52367 47405.858 47405.858 31804.25 32225.656 75000 -1576339.1 -68356.533 -1583152.6 -68651.993 285.75795 285.75795 47417.78 47417.78 6058.2624 6138.5344 Loop time of 2366.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.336 hours/ns, 0.423 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 | 1550 | 1550 | 1550 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26757 | 0.26757 | 0.26757 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 816.06 | 816.06 | 816.06 | 0.0 | 34.49 Other | | 0.06961 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49141e+06 ave 6.49141e+06 max 6.49141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491409 Ave neighs/atom = 811.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.922665626115, Press = 61.3625301783343 Setting up Verlet run ... Unit style : real Current step : 75000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1576339.1 -68356.533 -1583152.6 -68651.993 285.75795 285.75795 47417.78 47417.78 6058.2624 6138.5344 76000 -1576391.4 -68358.801 -1583235.8 -68655.601 287.05432 287.05432 47409.476 47409.476 13262.059 13437.782 Loop time of 2378.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.762 hours/ns, 0.420 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 | 1561.1 | 1561.1 | 1561.1 | 0.0 | 65.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26993 | 0.26993 | 0.26993 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 817.35 | 817.35 | 817.35 | 0.0 | 34.36 Other | | 0.07051 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48944e+06 ave 6.48944e+06 max 6.48944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489437 Ave neighs/atom = 811.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.922876837905, Press = 41.0470182439626 Setting up Verlet run ... Unit style : real Current step : 76000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1576391.4 -68358.801 -1583235.8 -68655.601 287.05432 287.05432 47409.476 47409.476 13262.059 13437.782 77000 -1576248.9 -68352.622 -1583154.7 -68652.084 289.62831 289.62831 47411.79 47411.79 -1297.1014 -1314.288 Loop time of 2398.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.114 hours/ns, 0.417 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1572.8 | 1572.8 | 1572.8 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26964 | 0.26964 | 0.26964 | 0.0 | 0.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 824.9 | 824.9 | 824.9 | 0.0 | 34.40 Other | | 0.07119 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49082e+06 ave 6.49082e+06 max 6.49082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490818 Ave neighs/atom = 811.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.92871051763, Press = 42.2268384079928 Setting up Verlet run ... Unit style : real Current step : 77000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1576248.9 -68352.622 -1583154.7 -68652.084 289.62831 289.62831 47411.79 47411.79 -1297.1014 -1314.288 78000 -1576353 -68357.133 -1583210.1 -68654.485 287.58787 287.58787 47412.769 47412.769 10146.933 10281.38 Loop time of 2049.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.042 ns/day, 569.319 hours/ns, 0.488 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 | 1333.6 | 1333.6 | 1333.6 | 0.0 | 65.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23901 | 0.23901 | 0.23901 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 715.65 | 715.65 | 715.65 | 0.0 | 34.92 Other | | 0.06188 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490480 Ave neighs/atom = 811.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.943712339827, Press = 40.1765252137972 Setting up Verlet run ... Unit style : real Current step : 78000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1576353 -68357.133 -1583210.1 -68654.485 287.58787 287.58787 47412.769 47412.769 10146.933 10281.38 79000 -1576243.4 -68352.381 -1583067.2 -68648.292 286.19408 286.19408 47416.238 47416.238 -4666.0887 -4727.9144 Loop time of 1513.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 420.437 hours/ns, 0.661 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 | 965.2 | 965.2 | 965.2 | 0.0 | 63.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18214 | 0.18214 | 0.18214 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 548.15 | 548.15 | 548.15 | 0.0 | 36.22 Other | | 0.04483 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49028e+06 ave 6.49028e+06 max 6.49028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490281 Ave neighs/atom = 811.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.939832484374, Press = 41.0012941531769 Setting up Verlet run ... Unit style : real Current step : 79000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1576243.4 -68352.381 -1583067.2 -68648.292 286.19408 286.19408 47416.238 47416.238 -4666.0887 -4727.9143 80000 -1576340.2 -68356.58 -1583239.9 -68655.78 289.37476 289.37476 47418.842 47418.842 -3351.1628 -3395.5657 Loop time of 1527.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 424.168 hours/ns, 0.655 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 | 971.12 | 971.12 | 971.12 | 0.0 | 63.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 555.65 | 555.65 | 555.65 | 0.0 | 36.39 Other | | 0.04579 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48987e+06 ave 6.48987e+06 max 6.48987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489872 Ave neighs/atom = 811.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.936146633993, Press = 39.8387618285241 Setting up Verlet run ... Unit style : real Current step : 80000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1576340.2 -68356.58 -1583239.9 -68655.78 289.37476 289.37476 47418.842 47418.842 -3351.1628 -3395.5657 81000 -1576362.8 -68357.562 -1583200.3 -68654.061 286.76231 286.76231 47410.062 47410.062 21237.513 21518.91 Loop time of 1521.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 422.583 hours/ns, 0.657 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 | 967.34 | 967.34 | 967.34 | 0.0 | 63.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18415 | 0.18415 | 0.18415 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 553.73 | 553.73 | 553.73 | 0.0 | 36.40 Other | | 0.04548 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48923e+06 ave 6.48923e+06 max 6.48923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489227 Ave neighs/atom = 811.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.937474603356, Press = 41.5120112632495 Setting up Verlet run ... Unit style : real Current step : 81000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1576362.8 -68357.562 -1583200.3 -68654.061 286.76231 286.76231 47410.062 47410.062 21237.513 21518.91 82000 -1576481.7 -68362.715 -1583198.5 -68653.985 281.70536 281.70536 47409.461 47409.461 27195.426 27555.765 Loop time of 1461.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 405.910 hours/ns, 0.684 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 | 926.13 | 926.13 | 926.13 | 0.0 | 63.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1769 | 0.1769 | 0.1769 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 534.93 | 534.93 | 534.93 | 0.0 | 36.61 Other | | 0.0436 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49104e+06 ave 6.49104e+06 max 6.49104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491045 Ave neighs/atom = 811.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.921420793729, Press = 35.6814957327068 Setting up Verlet run ... Unit style : real Current step : 82000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1576481.7 -68362.715 -1583198.5 -68653.985 281.70536 281.70536 47409.461 47409.461 27195.426 27555.765 83000 -1576382.6 -68358.419 -1583241.5 -68655.849 287.66266 287.66266 47402.924 47402.924 12116.137 12276.675 Loop time of 1467.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.501 hours/ns, 0.682 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 | 931.44 | 931.44 | 931.44 | 0.0 | 63.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17651 | 0.17651 | 0.17651 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 535.35 | 535.35 | 535.35 | 0.0 | 36.49 Other | | 0.04362 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490698 Ave neighs/atom = 811.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.909487441492, Press = 41.7607561726609 Setting up Verlet run ... Unit style : real Current step : 83000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1576382.6 -68358.419 -1583241.5 -68655.849 287.66266 287.66266 47402.924 47402.924 12116.137 12276.675 84000 -1576347.4 -68356.894 -1583173.8 -68652.915 286.30046 286.30046 47417.286 47417.286 7577.509 7677.911 Loop time of 1599.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.054 ns/day, 444.169 hours/ns, 0.625 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 | 1022.8 | 1022.8 | 1022.8 | 0.0 | 63.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19656 | 0.19656 | 0.19656 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 575.95 | 575.95 | 575.95 | 0.0 | 36.02 Other | | 0.04823 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49213e+06 ave 6.49213e+06 max 6.49213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492131 Ave neighs/atom = 811.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.905071701939, Press = 35.6059315188271 Setting up Verlet run ... Unit style : real Current step : 84000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1576347.4 -68356.894 -1583173.8 -68652.915 286.30046 286.30046 47417.286 47417.286 7577.509 7677.911 85000 -1576325.6 -68355.947 -1583180.1 -68653.186 287.47879 287.47879 47411.131 47411.131 -36041.823 -36519.378 Loop time of 1679.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 466.541 hours/ns, 0.595 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 | 1079.3 | 1079.3 | 1079.3 | 0.0 | 64.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20956 | 0.20956 | 0.20956 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 600.03 | 600.03 | 600.03 | 0.0 | 35.73 Other | | 0.05304 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49041e+06 ave 6.49041e+06 max 6.49041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490407 Ave neighs/atom = 811.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.904711337692, Press = 28.2304644818409 Setting up Verlet run ... Unit style : real Current step : 85000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1576325.6 -68355.947 -1583180.1 -68653.186 287.47879 287.47879 47411.131 47411.131 -36041.823 -36519.378 86000 -1576250 -68352.67 -1583159 -68652.273 289.76475 289.76475 47423.618 47423.618 -2197.4421 -2226.5582 Loop time of 1545.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 429.438 hours/ns, 0.647 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 | 986.55 | 986.55 | 986.55 | 0.0 | 63.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18828 | 0.18828 | 0.18828 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 559.19 | 559.19 | 559.19 | 0.0 | 36.17 Other | | 0.04707 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49077e+06 ave 6.49077e+06 max 6.49077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490770 Ave neighs/atom = 811.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.902933653627, Press = 26.3261147850588 Setting up Verlet run ... Unit style : real Current step : 86000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1576250 -68352.67 -1583159 -68652.273 289.76475 289.76475 47423.618 47423.618 -2197.4421 -2226.5582 87000 -1576352.8 -68357.126 -1583243.7 -68655.944 289.00578 289.00578 47413.227 47413.227 -2183.7897 -2212.7249 Loop time of 1457.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.725 hours/ns, 0.686 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 | 922.64 | 922.64 | 922.64 | 0.0 | 63.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1792 | 0.1792 | 0.1792 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 534.15 | 534.15 | 534.15 | 0.0 | 36.66 Other | | 0.04375 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48878e+06 ave 6.48878e+06 max 6.48878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488785 Ave neighs/atom = 811.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.914158979259, Press = 19.5242775719734 Setting up Verlet run ... Unit style : real Current step : 87000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1576352.8 -68357.126 -1583243.7 -68655.944 289.00578 289.00578 47413.227 47413.227 -2183.7897 -2212.7249 88000 -1576344.9 -68356.784 -1583189.5 -68653.592 287.06151 287.06151 47412.56 47412.56 18868.507 19118.515 Loop time of 1457.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.875 hours/ns, 0.686 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 | 925.04 | 925.04 | 925.04 | 0.0 | 63.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17522 | 0.17522 | 0.17522 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 532.29 | 532.29 | 532.29 | 0.0 | 36.52 Other | | 0.04327 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49043e+06 ave 6.49043e+06 max 6.49043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490431 Ave neighs/atom = 811.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.91829396147, Press = 8.25451702456553 Setting up Verlet run ... Unit style : real Current step : 88000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1576344.9 -68356.784 -1583189.5 -68653.592 287.06151 287.06151 47412.56 47412.56 18868.507 19118.515 89000 -1576175.2 -68349.424 -1583021.5 -68646.309 287.13577 287.13577 47425.664 47425.664 -14005.993 -14191.573 Loop time of 1463.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.615 hours/ns, 0.683 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 | 929.59 | 929.59 | 929.59 | 0.0 | 63.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17639 | 0.17639 | 0.17639 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 534 | 534 | 534 | 0.0 | 36.48 Other | | 0.04346 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49013e+06 ave 6.49013e+06 max 6.49013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490130 Ave neighs/atom = 811.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.930749240475, Press = 11.3400346368841 Setting up Verlet run ... Unit style : real Current step : 89000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1576175.2 -68349.424 -1583021.5 -68646.309 287.13577 287.13577 47425.664 47425.664 -14005.993 -14191.573 90000 -1576534.1 -68364.988 -1583390.5 -68662.31 287.55871 287.55871 47403.184 47403.184 -3359.8144 -3404.332 Loop time of 1456.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 404.689 hours/ns, 0.686 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 | 923.9 | 923.9 | 923.9 | 0.0 | 63.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17663 | 0.17663 | 0.17663 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 532.76 | 532.76 | 532.76 | 0.0 | 36.57 Other | | 0.04375 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48887e+06 ave 6.48887e+06 max 6.48887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488873 Ave neighs/atom = 811.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.936970632995, Press = 14.6004418185997 Setting up Verlet run ... Unit style : real Current step : 90000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1576534.1 -68364.988 -1583390.5 -68662.31 287.55871 287.55871 47403.184 47403.184 -3359.8144 -3404.332 91000 -1576395.4 -68358.976 -1583145.7 -68651.694 283.10574 283.10574 47409.744 47409.744 8132.2916 8240.0445 Loop time of 1462.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.348 hours/ns, 0.684 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 | 926.1 | 926.1 | 926.1 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17627 | 0.17627 | 0.17627 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 536.53 | 536.53 | 536.53 | 0.0 | 36.68 Other | | 0.04358 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49179e+06 ave 6.49179e+06 max 6.49179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491791 Ave neighs/atom = 811.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.926560418651, Press = 12.8247645173557 Setting up Verlet run ... Unit style : real Current step : 91000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1576395.4 -68358.976 -1583145.7 -68651.694 283.10574 283.10574 47409.744 47409.744 8132.2916 8240.0445 92000 -1576281.3 -68354.025 -1583167.6 -68652.644 288.81392 288.81392 47413.319 47413.319 14638.372 14832.33 Loop time of 1472.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 408.911 hours/ns, 0.679 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 | 933.32 | 933.32 | 933.32 | 0.0 | 63.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 538.53 | 538.53 | 538.53 | 0.0 | 36.58 Other | | 0.04397 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49134e+06 ave 6.49134e+06 max 6.49134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491345 Ave neighs/atom = 811.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.928419687706, Press = 19.7266527379532 Setting up Verlet run ... Unit style : real Current step : 92000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1576281.3 -68354.025 -1583167.6 -68652.644 288.81392 288.81392 47413.319 47413.319 14638.372 14832.33 93000 -1576396.1 -68359.002 -1583210.9 -68654.521 285.81432 285.81432 47419.372 47419.372 -11671.014 -11825.655 Loop time of 1486.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 412.909 hours/ns, 0.673 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 | 944.89 | 944.89 | 944.89 | 0.0 | 63.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17846 | 0.17846 | 0.17846 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 541.36 | 541.36 | 541.36 | 0.0 | 36.42 Other | | 0.04417 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49006e+06 ave 6.49006e+06 max 6.49006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490063 Ave neighs/atom = 811.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.925528586761, Press = 20.9537211310916 Setting up Verlet run ... Unit style : real Current step : 93000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1576396.1 -68359.002 -1583210.9 -68654.521 285.81432 285.81432 47419.372 47419.372 -11671.014 -11825.655 94000 -1576329.2 -68356.103 -1583122.5 -68650.687 284.91043 284.91043 47413.453 47413.453 22450.381 22747.849 Loop time of 1478.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 410.668 hours/ns, 0.676 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 | 940.98 | 940.98 | 940.98 | 0.0 | 63.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17782 | 0.17782 | 0.17782 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 537.2 | 537.2 | 537.2 | 0.0 | 36.34 Other | | 0.04401 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48997e+06 ave 6.48997e+06 max 6.48997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489966 Ave neighs/atom = 811.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 286.926618998637, Press = 21.6799819088265 Setting up Ve31.456465120874, Press = -68.7078245883428 Setting up Verlet run ... Unit style : real Current step : 94000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1573860.9 -68249.069 -1581847.5 -68595.4 334.95918 334.95918 47427.066 47427.066 24301.836 24623.836 95000 -1573941.6 -68252.569 -1581886 -68597.069 333.18775 333.18775 47436.191 47436.191 -23559.01 -23871.167 Loop time of 2427.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.210 hours/ns, 0.412 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1599.3 | 1599.3 | 1599.3 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35524 | 0.35524 | 0.35524 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 827.41 | 827.41 | 827.41 | 0.0 | 34.09 Other | | 0.06503 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48952e+06 ave 6.48952e+06 max 6.48952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489523 Ave neighs/atom = 811.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.453944473908, Press = -64.7086605072205 Setting up Verlet run ... Unit style : real Current step : 95000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1573941.6 -68252.569 -1581886 -68597.069 333.18775 333.18775 47436.191 47436.191 -23559.01 -23871.167 96000 -1573980.9 -68254.272 -1581851 -68595.551 330.07166 330.07166 47435.493 47435.493 -21750.109 -22038.298 Loop time of 2427.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 674.349 hours/ns, 0.412 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.6 | 1603.6 | 1603.6 | 0.0 | 66.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29221 | 0.29221 | 0.29221 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 823.66 | 823.66 | 823.66 | 0.0 | 33.93 Other | | 0.07821 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48804e+06 ave 6.48804e+06 max 6.48804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488040 Ave neighs/atom = 811.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.450671429359, Press = -66.0786479404749 Setting up Verlet run ... Unit style : real Current step : 96000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1573980.9 -68254.272 -1581851 -68595.551 330.07166 330.07166 47435.493 47435.493 -21750.109 -22038.298 97000 -1573998.4 -68255.032 -1581907.2 -68597.987 331.69388 331.69388 47433.722 47433.722 -950.81264 -963.4109 Loop time of 2460.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.365 hours/ns, 0.406 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 | 1620.6 | 1620.6 | 1620.6 | 0.0 | 65.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27844 | 0.27844 | 0.27844 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 839.17 | 839.17 | 839.17 | 0.0 | 34.11 Other | | 0.07918 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48886e+06 ave 6.48886e+06 max 6.48886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488856 Ave neighs/atom = 811.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.436646174914, Press = -51.0372315621984 Setting up Verlet run ... Unit style : real Current step : 97000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1573998.4 -68255.032 -1581907.2 -68597.987 331.69388 331.69388 47433.722 47433.722 -950.81263 -963.4109 98000 -1573851.9 -68248.677 -1581770.8 -68592.072 332.11905 332.11905 47427.686 47427.686 32223.348 32650.307 Loop time of 2457.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.668 hours/ns, 0.407 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1620.8 | 1620.8 | 1620.8 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28275 | 0.28275 | 0.28275 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 836.46 | 836.46 | 836.46 | 0.0 | 34.04 Other | | 0.06588 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48874e+06 ave 6.48874e+06 max 6.48874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488743 Ave neighs/atom = 811.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.43183338343, Press = -48.0709493637782 Setting up Verlet run ... Unit style : real Current step : 98000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1573851.9 -68248.677 -1581770.8 -68592.072 332.11905 332.11905 47427.686 47427.686 32223.348 32650.307 99000 -1573856.1 -68248.859 -1581831 -68594.685 334.4702 334.4702 47430.883 47430.883 -7956.1364 -8061.5552 Loop time of 2449.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.386 hours/ns, 0.408 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1613 | 1613 | 1613 | 0.0 | 65.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31744 | 0.31744 | 0.31744 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 835.98 | 835.98 | 835.98 | 0.0 | 34.13 Other | | 0.06665 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48942e+06 ave 6.48942e+06 max 6.48942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489420 Ave neighs/atom = 811.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.431935762325, Press = -49.7584434733794 Setting up Verlet run ... Unit style : real Current step : 99000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1573856.1 -68248.859 -1581831 -68594.685 334.4702 334.4702 47430.883 47430.883 -7956.1364 -8061.5552 100000 -1573792.1 -68246.085 -1581732.4 -68590.409 333.01676 333.01676 47434.055 47434.055 13781.332 13963.934 Loop time of 2446.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.658 hours/ns, 0.409 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1605.1 | 1605.1 | 1605.1 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31574 | 0.31574 | 0.31574 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 841.3 | 841.3 | 841.3 | 0.0 | 34.38 Other | | 0.07488 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48915e+06 ave 6.48915e+06 max 6.48915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489153 Ave neighs/atom = 811.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.442948021536, Press = -44.0107370624558 Setting up Verlet run ... Unit style : real Current step : 100000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1573792.1 -68246.085 -1581732.4 -68590.409 333.01676 333.01676 47434.055 47434.055 13781.332 13963.934 101000 -1573925.5 -68251.868 -1581801.2 -68593.39 330.30792 330.30792 47432.078 47432.078 6206.5321 6288.7687 Loop time of 2481.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.271 hours/ns, 0.403 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1633 | 1633 | 1633 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35155 | 0.35155 | 0.35155 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 848 | 848 | 848 | 0.0 | 34.17 Other | | 0.06508 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48884e+06 ave 6.48884e+06 max 6.48884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488838 Ave neighs/atom = 811.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.457718782405, Press = -43.0809971288516 Setting up Verlet run ... Unit style : real Current step : 101000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1573925.5 -68251.868 -1581801.2 -68593.39 330.30792 330.30792 47432.078 47432.078 6206.5321 6288.7687 102000 -1574000.9 -68255.14 -1581851.3 -68595.566 329.24777 329.24777 47429.724 47429.724 2604.6027 2639.1137 Loop time of 2483.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.755 hours/ns, 0.403 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1631.7 | 1631.7 | 1631.7 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33734 | 0.33734 | 0.33734 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 851 | 851 | 851 | 0.0 | 34.27 Other | | 0.06555 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48931e+06 ave 6.48931e+06 max 6.48931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489308 Ave neighs/atom = 811.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.440759232736, Press = -55.6744601543246 Setting up Verlet run ... Unit style : real Current step : 102000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1574000.9 -68255.14 -1581851.3 -68595.566 329.24777 329.24777 47429.724 47429.724 2604.6027 2639.1137 103000 -1573932.1 -68252.155 -1581840.5 -68595.097 331.68088 331.68088 47425.783 47425.783 14154.967 14342.52 Loop time of 2469.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 685.994 hours/ns, 0.405 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1628.6 | 1628.6 | 1628.6 | 0.0 | 65.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31032 | 0.31032 | 0.31032 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 840.63 | 840.63 | 840.63 | 0.0 | 34.04 Other | | 0.07425 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48917e+06 ave 6.48917e+06 max 6.48917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489174 Ave neighs/atom = 811.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.429370334336, Press = -44.8820287424093 Setting up Verlet run ... Unit style : real Current step : 103000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1573932.1 -68252.155 -1581840.5 -68595.097 331.68088 331.68088 47425.783 47425.783 14154.967 14342.52 104000 -1573843 -68248.291 -1581666.2 -68587.535 328.10484 328.10484 47441.765 47441.765 -12615.734 -12782.892 Loop time of 2484.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 690.143 hours/ns, 0.402 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1632.2 | 1632.2 | 1632.2 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35061 | 0.35061 | 0.35061 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 851.94 | 851.94 | 851.94 | 0.0 | 34.29 Other | | 0.06604 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48974e+06 ave 6.48974e+06 max 6.48974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489736 Ave neighs/atom = 811.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.433816216439, Press = -35.8929937555463 Setting up Verlet run ... Unit style : real Current step : 104000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1573843 -68248.291 -1581666.2 -68587.535 328.10484 328.10484 47441.765 47441.765 -12615.734 -12782.892 105000 -1574174.9 -68262.685 -1581849.9 -68595.504 321.88993 321.88993 47435.919 47435.919 9736.6434 9865.654 Loop time of 2515.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 698.784 hours/ns, 0.398 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.2 | 1660.2 | 1660.2 | 0.0 | 66.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31777 | 0.31777 | 0.31777 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 855.04 | 855.04 | 855.04 | 0.0 | 33.99 Other | | 0.08023 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48759e+06 ave 6.48759e+06 max 6.48759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487592 Ave neighs/atom = 810.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.428686080101, Press = -43.4096465932587 Setting up Verlet run ... Unit style : real Current step : 105000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1574174.9 -68262.685 -1581849.9 -68595.504 321.88993 321.88993 47435.919 47435.919 9736.6434 9865.654 106000 -1573997.1 -68254.973 -1581921.7 -68598.615 332.35836 332.35836 47431.494 47431.494 -10836.516 -10980.1 Loop time of 2497.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 693.729 hours/ns, 0.400 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1642.2 | 1642.2 | 1642.2 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31584 | 0.31584 | 0.31584 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 854.87 | 854.87 | 854.87 | 0.0 | 34.23 Other | | 0.08482 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48805e+06 ave 6.48805e+06 max 6.48805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488049 Ave neighs/atom = 811.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.407884206354, Press = -44.5759826284185 Setting up Verlet run ... Unit style : real Current step : 106000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1573997.1 -68254.973 -1581921.7 -68598.615 332.35836 332.35836 47431.494 47431.494 -10836.516 -10980.1 107000 -1573799.5 -68246.403 -1581872 -68596.462 338.56399 338.56399 47440.492 47440.492 -14978.286 -15176.749 Loop time of 2520.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.053 hours/ns, 0.397 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1657.6 | 1657.6 | 1657.6 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30434 | 0.30434 | 0.30434 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 862.19 | 862.19 | 862.19 | 0.0 | 34.21 Other | | 0.06601 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48861e+06 ave 6.48861e+06 max 6.48861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488606 Ave neighs/atom = 811.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.407053831989, Press = -48.9543463690244 Setting up Verlet run ... Unit style : real Current step : 107000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1573799.5 -68246.403 -1581872 -68596.462 338.56399 338.56399 47440.492 47440.492 -14978.286 -15176.749 108000 -1573766.8 -68244.986 -1581729.4 -68590.276 333.95251 333.95251 47439.138 47439.138 12773.436 12942.684 Loop time of 2526.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.721 hours/ns, 0.396 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.1 | 1660.1 | 1660.1 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38343 | 0.38343 | 0.38343 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 865.6 | 865.6 | 865.6 | 0.0 | 34.26 Other | | 0.06673 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48791e+06 ave 6.48791e+06 max 6.48791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487914 Ave neighs/atom = 810.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.428842580124, Press = -53.8735151921075 Setting up Verlet run ... Unit style : real Current step : 108000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1573766.8 -68244.986 -1581729.4 -68590.276 333.95251 333.95251 47439.138 47439.138 12773.436 12942.684 109000 -1573832.9 -68247.854 -1581799.8 -68593.331 334.13273 334.13273 47437.732 47437.732 4015.2484 4068.4504 Loop time of 2525.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.525 hours/ns, 0.396 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1661.5 | 1661.5 | 1661.5 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29802 | 0.29802 | 0.29802 | 0.0 | 0.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 863.65 | 863.65 | 863.65 | 0.0 | 34.20 Other | | 0.08027 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48775e+06 ave 6.48775e+06 max 6.48775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487753 Ave neighs/atom = 810.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.438781596614, Press = -61.9312822121553 Setting up Verlet run ... Unit style : real Current step : 109000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1573832.9 -68247.854 -1581799.8 -68593.331 334.13273 334.13273 47437.732 47437.732 4015.2484 4068.4504 110000 -1573885.1 -68250.115 -1581713.4 -68589.586 328.32327 328.32327 47433.12 47433.12 3066.7173 3107.3513 Loop time of 2550 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.334 hours/ns, 0.392 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1671.6 | 1671.6 | 1671.6 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33426 | 0.33426 | 0.33426 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 878.02 | 878.02 | 878.02 | 0.0 | 34.43 Other | | 0.09604 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48818e+06 ave 6.48818e+06 max 6.48818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488178 Ave neighs/atom = 811.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.435995943491, Press = -53.9938556499947 Setting up Verlet run ... Unit style : real Current step : 110000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1573885.1 -68250.115 -1581713.4 -68589.586 328.32327 328.32327 47433.12 47433.12 3066.7173 3107.3513 111000 -1573829.6 -68247.709 -1581844.5 -68595.27 336.14876 336.14876 47442.348 47442.348 -25471.042 -25808.533 Loop time of 2521.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 700.452 hours/ns, 0.397 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1656.7 | 1656.7 | 1656.7 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29979 | 0.29979 | 0.29979 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 864.51 | 864.51 | 864.51 | 0.0 | 34.28 Other | | 0.07924 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48871e+06 ave 6.48871e+06 max 6.48871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488709 Ave neighs/atom = 811.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.444421559555, Press = -54.3937782691367 Setting up Verlet run ... Unit style : real Current step : 111000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1573829.6 -68247.709 -1581844.5 -68595.27 336.14876 336.14876 47442.348 47442.348 -25471.042 -25808.533 112000 -1573972.8 -68253.919 -1581748.3 -68591.099 326.10806 326.10806 47419.146 47419.146 37484.723 37981.396 Loop time of 2569.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 713.768 hours/ns, 0.389 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1683.8 | 1683.8 | 1683.8 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36441 | 0.36441 | 0.36441 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 885.31 | 885.31 | 885.31 | 0.0 | 34.45 Other | | 0.06763 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48693e+06 ave 6.48693e+06 max 6.48693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486931 Ave neighs/atom = 810.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.444208527787, Press = -44.0385939981923 Setting up Verlet run ... Unit style : real Current step : 112000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1573972.8 -68253.919 -1581748.3 -68591.099 326.10806 326.10806 47419.146 47419.146 37484.723 37981.396 113000 -1573916.4 -68251.476 -1581870 -68596.375 333.57389 333.57389 47423.171 47423.171 18885.939 19136.177 Loop time of 2596.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.169 hours/ns, 0.385 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 | 1708.1 | 1708.1 | 1708.1 | 0.0 | 65.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36828 | 0.36828 | 0.36828 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 887.64 | 887.64 | 887.64 | 0.0 | 34.19 Other | | 0.06779 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49038e+06 ave 6.49038e+06 max 6.49038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490376 Ave neighs/atom = 811.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.446508936164, Press = -45.52001079675 Setting up Verlet run ... Unit style : real Current step : 113000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1573916.4 -68251.476 -1581870 -68596.375 333.57389 333.57389 47423.171 47423.171 18885.939 19136.177 114000 -1573974.5 -68253.992 -1581935 -68599.192 333.86508 333.86508 47425.931 47425.931 -33779.94 -34227.524 Loop time of 2578.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 716.144 hours/ns, 0.388 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1689.4 | 1689.4 | 1689.4 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30439 | 0.30439 | 0.30439 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 888.3 | 888.3 | 888.3 | 0.0 | 34.46 Other | | 0.09343 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49029e+06 ave 6.49029e+06 max 6.49029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490291 Ave neighs/atom = 811.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.441167178392, Press = -39.788627053392 Setting up Verlet run ... Unit style : real Current step : 114000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1573974.5 -68253.992 -1581935 -68599.192 333.86508 333.86508 47425.931 47425.931 -33779.94 -34227.524 115000 -1574001.6 -68255.171 -1581918.1 -68598.459 332.01623 332.01623 47424.623 47424.623 27092.922 27451.903 Loop time of 2583.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.769 hours/ns, 0.387 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1693 | 1693 | 1693 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31803 | 0.31803 | 0.31803 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 890.61 | 890.61 | 890.61 | 0.0 | 34.47 Other | | 0.07914 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48996e+06 ave 6.48996e+06 max 6.48996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489956 Ave neighs/atom = 811.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.436443158682, Press = -43.2341312716654 Setting up Verlet run ... Unit style : real Current step : 115000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1574001.6 -68255.171 -1581918.1 -68598.459 332.01623 332.01623 47424.623 47424.623 27092.922 27451.904 116000 -1574016.1 -68255.798 -1581947.3 -68599.729 332.63744 332.63744 47429.132 47429.132 -2003.152 -2029.6938 Loop time of 2621.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.176 hours/ns, 0.381 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1721.8 | 1721.8 | 1721.8 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31816 | 0.31816 | 0.31816 | 0.0 | 0.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 899.21 | 899.21 | 899.21 | 0.0 | 34.30 Other | | 0.08106 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48988e+06 ave 6.48988e+06 max 6.48988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489883 Ave neighs/atom = 811.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.433548324543, Press = -41.3604801053171 Setting up Verlet run ... Unit style : real Current step : 116000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1574016.1 -68255.798 -1581947.3 -68599.729 332.63744 332.63744 47429.132 47429.132 -2003.152 -2029.6938 117000 -1573955.7 -68253.178 -1581874.4 -68596.565 332.11029 332.11029 47433.043 47433.043 -10212.143 -10347.453 Loop time of 2658.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 738.554 hours/ns, 0.376 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.7 | 1748.7 | 1748.7 | 0.0 | 65.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29591 | 0.29591 | 0.29591 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 909.68 | 909.68 | 909.68 | 0.0 | 34.21 Other | | 0.08832 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489379 Ave neighs/atom = 811.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.42598650309, Press = -46.4218639894653 Setting up Verlet run ... Unit style : real Current step : 117000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1573955.7 -68253.178 -1581874.4 -68596.565 332.11029 332.11029 47433.043 47433.043 -10212.143 -10347.453 118000 -1573979.6 -68254.213 -1581849.9 -68595.504 330.0843 330.0843 47437.007 47437.007 -8944.5092 -9063.024 Loop time of 2626.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.590 hours/ns, 0.381 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723.3 | 1723.3 | 1723.3 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31069 | 0.31069 | 0.31069 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 902.82 | 902.82 | 902.82 | 0.0 | 34.37 Other | | 0.06853 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48879e+06 ave 6.48879e+06 max 6.48879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488791 Ave neighs/atom = 811.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.419896345472, Press = -40.2968627935038 Setting up Verlet run ... Unit style : real Current step : 118000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1573979.6 -68254.213 -1581849.9 -68595.504 330.0843 330.0843 47437.007 47437.007 -8944.5092 -9063.024 119000 -1573920.9 -68251.671 -1581798.3 -68593.265 330.37661 330.37661 47448.466 47448.466 -689.08327 -698.21363 Loop time of 2633.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.394 hours/ns, 0.380 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1726.4 | 1726.4 | 1726.4 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3063 | 0.3063 | 0.3063 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 906.24 | 906.24 | 906.24 | 0.0 | 34.42 Other | | 0.07185 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48835e+06 ave 6.48835e+06 max 6.48835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488348 Ave neighs/atom = 811.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.416553374704, Press = -33.7738235225609 Setting up Verlet run ... Unit style : real Current step : 119000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1573920.9 -68251.671 -1581798.3 -68593.265 330.37661 330.37661 47448.466 47448.466 -689.08327 -698.21362 120000 -1573945.9 -68252.755 -1581803.8 -68593.506 329.56153 329.56153 47433.233 47433.233 -3721.7319 -3771.0449 Loop time of 2682.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.115 hours/ns, 0.373 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1760.2 | 1760.2 | 1760.2 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29174 | 0.29174 | 0.29174 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 921.87 | 921.87 | 921.87 | 0.0 | 34.37 Other | | 0.07486 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48719e+06 ave 6.48719e+06 max 6.48719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487187 Ave neighs/atom = 810.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.422742938883, Press = -42.3163796725116 Setting up Verlet run ... Unit style : real Current step : 120000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1573945.9 -68252.755 -1581803.8 -68593.506 329.56153 329.56153 47433.233 47433.233 -3721.7319 -3771.0449 121000 -1573875.4 -68249.698 -1581922.4 -68598.648 337.49131 337.49131 47437.165 47437.165 21422.149 21705.993 Loop time of 2662.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.686 hours/ns, 0.376 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.5 | 1748.5 | 1748.5 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34994 | 0.34994 | 0.34994 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 913.97 | 913.97 | 913.97 | 0.0 | 34.32 Other | | 0.08573 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488675 Ave neighs/atom = 811.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.41976549425, Press = -53.9777339793591 Setting up Verlet run ... Unit style : real Current step : 121000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1573875.4 -68249.698 -1581922.4 -68598.648 337.49131 337.49131 47437.165 47437.165 21422.149 21705.993 122000 -1573950.4 -68252.95 -1581794.2 -68593.086 328.96726 328.96726 47430.807 47430.807 40041.458 40572.008 Loop time of 2636.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.470 hours/ns, 0.379 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1733.8 | 1733.8 | 1733.8 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33197 | 0.33197 | 0.33197 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 902.66 | 902.66 | 902.66 | 0.0 | 34.23 Other | | 0.1214 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487835 Ave neighs/atom = 810.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.422685919468, Press = -49.5959330014726 Setting up Verlet run ... Unit style : real Current step : 122000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1573950.4 -68252.95 -1581794.2 -68593.086 328.96726 328.96726 47430.807 47430.807 40041.458 40572.008 123000 -1573827 -68247.599 -1581739.9 -68590.731 331.86484 331.86484 47431.332 47431.332 26167.387 26514.105 Loop time of 2633.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.619 hours/ns, 0.380 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 | 1732.5 | 1732.5 | 1732.5 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32532 | 0.32532 | 0.32532 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 900.88 | 900.88 | 900.88 | 0.0 | 34.20 Other | | 0.09864 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489359 Ave neighs/atom = 811.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.425884809215, Press = -43.2191692148921 Setting up Verlet run ... Unit style : real Current step : 123000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1573827 -68247.599 -1581739.9 -68590.731 331.86484 331.86484 47431.332 47431.332 26167.387 26514.105 124000 -1573999.4 -68255.073 -1581806.8 -68593.635 327.44488 327.44488 47435.038 47435.038 -8532.0712 -8645.1211 Loop time of 2664.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.129 hours/ns, 0.375 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1750.2 | 1750.2 | 1750.2 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31955 | 0.31955 | 0.31955 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 913.84 | 913.84 | 913.84 | 0.0 | 34.30 Other | | 0.08573 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48936e+06 ave 6.48936e+06 max 6.48936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489359 Ave neighs/atom = 811.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.421782937637, Press = -41.7657104110654 Setting up Verlet run ... Unit style : real Current step : 124000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1573999.4 -68255.073 -1581806.8 -68593.635 327.44488 327.44488 47435.038 47435.038 -8532.0712 -8645.1211 125000 -1574008.5 -68255.469 -1581862.9 -68596.069 329.4158 329.4158 47429.246 47429.246 3220.8468 3263.523 Loop time of 2297.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 638.158 hours/ns, 0.435 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1510.6 | 1510.6 | 1510.6 | 0.0 | 65.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26711 | 0.26711 | 0.26711 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 786.44 | 786.44 | 786.44 | 0.0 | 34.23 Other | | 0.06868 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48892e+06 ave 6.48892e+06 max 6.48892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488915 Ave neighs/atom = 811.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.406441430105, Press = -42.4638664752155 Setting up Verlet run ... Unit style : real Current step : 125000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1574008.5 -68255.469 -1581862.9 -68596.069 329.4158 329.4158 47429.246 47429.246 3220.8468 3263.523 126000 -1573883.8 -68250.059 -1581893.3 -68597.386 335.92201 335.92201 47437.624 47437.624 -411.47643 -416.9285 Loop time of 2246.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 624.015 hours/ns, 0.445 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 | 1476 | 1476 | 1476 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2612 | 0.2612 | 0.2612 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 770.16 | 770.16 | 770.16 | 0.0 | 34.28 Other | | 0.06788 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4893e+06 ave 6.4893e+06 max 6.4893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489300 Ave neighs/atom = 811.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.400850186449, Press = -48.0547933013581 Setting up Verlet run ... Unit style : real Current step : 126000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1573883.8 -68250.059 -1581893.3 -68597.386 335.92201 335.92201 47437.624 47437.624 -411.47643 -416.92849 127000 -1573936.6 -68252.35 -1581934 -68599.15 335.41209 335.41209 47426.922 47426.922 12893.974 13064.819 Loop time of 2269.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 630.540 hours/ns, 0.441 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1489.1 | 1489.1 | 1489.1 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26584 | 0.26584 | 0.26584 | 0.0 | 0.01 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 780.55 | 780.55 | 780.55 | 0.0 | 34.39 Other | | 0.06822 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48806e+06 ave 6.48806e+06 max 6.48806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488056 Ave neighs/atom = 811.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.397269118831, Press = -45.7691939081849 Setting up Verlet run ... Unit style : real Current step : 127000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1573936.6 -68252.35 -1581934 -68599.15 335.41209 335.41209 47426.922 47426.922 12893.974 13064.819 128000 -1573844.7 -68248.366 -1581743.7 -68590.899 331.28525 331.28525 47441.49 47441.49 -1854.1711 -1878.7388 Loop time of 2282.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 633.958 hours/ns, 0.438 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1495.2 | 1495.2 | 1495.2 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26198 | 0.26198 | 0.26198 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 786.71 | 786.71 | 786.71 | 0.0 | 34.47 Other | | 0.06816 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48916e+06 ave 6.48916e+06 max 6.48916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489161 Ave neighs/atom = 811.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.399633953896, Press = -36.1172903204797 Setting up Verlet run ... Unit style : real Current step : 128000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1573844.7 -68248.366 -1581743.7 -68590.899 331.28525 331.28525 47441.49 47441.49 -1854.1711 -1878.7388 129000 -1573907.1 -68251.07 -1581851.7 -68595.582 333.19843 333.19843 47439.951 47439.951 -8692.2547 -8807.4271 Loop time of 2277.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 632.613 hours/ns, 0.439 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1498.1 | 1498.1 | 1498.1 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2705 | 0.2705 | 0.2705 | 0.0 | 0.01 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 778.92 | 778.92 | 778.92 | 0.0 | 34.20 Other | | 0.06963 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48784e+06 ave 6.48784e+06 max 6.48784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487844 Ave neighs/atom = 810.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.398044108013, Press = -31.3934804852098 Setting up Verlet run ... Unit style : real Current step : 129000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1573907.1 -68251.07 -1581851.7 -68595.582 333.19843 333.19843 47439.951 47439.951 -8692.2547 -8807.4271 130000 -1573804.5 -68246.621 -1581651.2 -68586.887 329.09217 329.09217 47439.859 47439.859 -1683.3435 -1705.6478 Loop time of 2284.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.610 hours/ns, 0.438 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 | 1502.8 | 1502.8 | 1502.8 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26371 | 0.26371 | 0.26371 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 781.49 | 781.49 | 781.49 | 0.0 | 34.21 Other | | 0.06825 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4879e+06 ave 6.4879e+06 max 6.4879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487897 Ave neighs/atom = 810.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.416129318361, Press = -31.1541035293786 Setting up Verlet run ... Unit style : real Current step : 130000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1573804.5 -68246.621 -1581651.2 -68586.887 329.09217 329.09217 47439.859 47439.859 -1683.3435 -1705.6478 131000 -1573950.1 -68252.937 -1581894.5 -68597.436 333.18738 333.18738 47432.829 47432.829 27345.216 27707.54 Loop time of 2292.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.673 hours/ns, 0.436 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 | 1506.2 | 1506.2 | 1506.2 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26485 | 0.26485 | 0.26485 | 0.0 | 0.01 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 785.5 | 785.5 | 785.5 | 0.0 | 34.27 Other | | 0.06955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48767e+06 ave 6.48767e+06 max 6.48767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487674 Ave neighs/atom = 810.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.419278849677, Press = -30.3427148960632 Setting up Verlet run ... Unit style : real Current step : 131000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1573950.1 -68252.937 -1581894.5 -68597.436 333.18738 333.18738 47432.829 47432.829 27345.216 27707.54 132000 -1573886.9 -68250.196 -1581820.8 -68594.243 332.74885 332.74885 47444.121 47444.121 -5426.4357 -5498.3359 Loop time of 2296.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 637.866 hours/ns, 0.435 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 | 1509.3 | 1509.3 | 1509.3 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26027 | 0.26027 | 0.26027 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 786.71 | 786.71 | 786.71 | 0.0 | 34.26 Other | | 0.06728 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48868e+06 ave 6.48868e+06 max 6.48868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488678 Ave neighs/atom = 811.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.414282771697, Press = -28.5958024198142 Setting up Verlet run ... Unit style : real Current step : 132000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1573886.9 -68250.196 -1581820.8 -68594.243 332.74885 332.74885 47444.121 47444.121 -5426.4357 -5498.3359 133000 -1573836.7 -68248.017 -1581766.7 -68591.897 332.58784 332.58784 47444.31 47444.31 1393.7689 1412.2364 Loop time of 2308.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.330 hours/ns, 0.433 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1513.5 | 1513.5 | 1513.5 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25791 | 0.25791 | 0.25791 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 794.98 | 794.98 | 794.98 | 0.0 | 34.43 Other | | 0.06765 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4873e+06 ave 6.4873e+06 max 6.4873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487303 Ave neighs/atom = 810.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.412601225047, Press = -31.3879937796612 Setting up Verlet run ... Unit style : real Current step : 133000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1573836.7 -68248.017 -1581766.7 -68591.897 332.58784 332.58784 47444.31 47444.31 1393.7689 1412.2364 134000 -1573772.2 -68245.223 -1581834.1 -68594.82 338.11766 338.11766 47441.41 47441.41 -21142.462 -21422.599 Loop time of 2317.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.720 hours/ns, 0.432 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 | 1520.7 | 1520.7 | 1520.7 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26512 | 0.26512 | 0.26512 | 0.0 | 0.01 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 796.39 | 796.39 | 796.39 | 0.0 | 34.37 Other | | 0.06926 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48727e+06 ave 6.48727e+06 max 6.48727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487274 Ave neighs/atom = 810.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.413383114851, Press = -26.0577603464367 Setting up Verlet run ... Unit style : real Current step : 134000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1573772.2 -68245.223 -1581834.1 -68594.82 338.11766 338.11766 47441.41 47441.41 -21142.462 -21422.599 135000 -1573945.5 -68252.738 -1581844.8 -68595.283 331.29743 331.29743 47442.323 47442.323 4616.2165 4677.3813 Loop time of 2332.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.965 hours/ns, 0.429 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 | 1530.5 | 1530.5 | 1530.5 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27832 | 0.27832 | 0.27832 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 801.8 | 801.8 | 801.8 | 0.0 | 34.37 Other | | 0.06938 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48757e+06 ave 6.48757e+06 max 6.48757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487572 Ave neighs/atom = 810.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.412326999616, Press = -21.6322224984414 Setting up Verlet run ... Unit style : real Current step : 135000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1573945.5 -68252.738 -1581844.8 -68595.283 331.29743 331.29743 47442.323 47442.323 4616.2165 4677.3813 136000 -1573855.6 -68248.84 -1581678.5 -68588.07 328.09059 328.09059 47427.656 47427.656 26490.151 26841.146 Loop time of 2335.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 648.821 hours/ns, 0.428 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 | 1536.8 | 1536.8 | 1536.8 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26843 | 0.26843 | 0.26843 | 0.0 | 0.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 798.59 | 798.59 | 798.59 | 0.0 | 34.19 Other | | 0.06916 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48669e+06 ave 6.48669e+06 max 6.48669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486687 Ave neighs/atom = 810.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.412279429975, Press = -27.5636507168714 Setting up Verlet run ... Unit style : real Current step : 136000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1573855.6 -68248.84 -1581678.5 -68588.07 328.09059 328.09059 47427.656 47427.656 26490.151 26841.146 137000 -1573972 -68253.887 -1581845.7 -68595.32 330.22072 330.22072 47429.749 47429.749 22595.425 22894.815 Loop time of 2345.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.557 hours/ns, 0.426 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 | 1541.5 | 1541.5 | 1541.5 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26376 | 0.26376 | 0.26376 | 0.0 | 0.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 803.81 | 803.81 | 803.81 | 0.0 | 34.27 Other | | 0.06903 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48949e+06 ave 6.48949e+06 max 6.48949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489494 Ave neighs/atom = 811.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.42009873213, Press = -29.669019572626 Setting up Verlet run ... Unit style : real Current step : 137000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1573972 -68253.887 -1581845.7 -68595.32 330.22072 330.22072 47429.749 47429.749 22595.425 22894.815 138000 -1573751.7 -68244.33 -1581698.7 -68588.949 333.30243 333.30243 47443.345 47443.345 9920.8168 10052.268 Loop time of 2352.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.401 hours/ns, 0.425 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 | 1546.4 | 1546.4 | 1546.4 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26458 | 0.26458 | 0.26458 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 805.46 | 805.46 | 805.46 | 0.0 | 34.24 Other | | 0.06948 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48884e+06 ave 6.48884e+06 max 6.48884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488836 Ave neighs/atom = 811.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.420509250097, Press = -27.7084286698377 Setting up Verlet run ... Unit style : real Current step : 138000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1573751.7 -68244.33 -1581698.7 -68588.949 333.30243 333.30243 47443.345 47443.345 9920.8168 10052.268 139000 -1573921.4 -68251.691 -1581904.9 -68597.887 334.8281 334.8281 47443.01 47443.01 -12203.838 -12365.539 Loop time of 2362.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.387 hours/ns, 0.423 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 | 1552.3 | 1552.3 | 1552.3 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26507 | 0.26507 | 0.26507 | 0.0 | 0.01 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 810.33 | 810.33 | 810.33 | 0.0 | 34.29 Other | | 0.06964 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48722e+06 ave 6.48722e+06 max 6.48722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487224 Ave neighs/atom = 810.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.434798126235, Press = -31.6295626680636 Setting up Verlet run ... Unit style : real Current step : 139000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1573921.4 -68251.691 -1581904.9 -68597.887 334.8281 334.8281 47443.01 47443.01 -12203.838 -12365.539 140000 -1573925.6 -68251.875 -1581837.6 -68594.968 331.82676 331.82676 47425.781 47425.781 1519.3179 1539.4488 Loop time of 2366.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 657.480 hours/ns, 0.422 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 | 1551.9 | 1551.9 | 1551.9 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26935 | 0.26935 | 0.26935 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 814.67 | 814.67 | 814.67 | 0.0 | 34.42 Other | | 0.07111 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48782e+06 ave 6.48782e+06 max 6.48782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487823 Ave neighs/atom = 810.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.424950614034, Press = -27.630218895625 Setting up Verlet run ... Unit style : real Current step : 140000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1573925.6 -68251.875 -1581837.6 -68594.968 331.82676 331.82676 47425.781 47425.781 1519.3179 1539.4488 141000 -1573845.2 -68248.386 -1581710.8 -68589.472 329.88595 329.88595 47439.127 47439.127 -22056.118 -22348.361 Loop time of 2387.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 663.173 hours/ns, 0.419 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 | 1562.6 | 1562.6 | 1562.6 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27724 | 0.27724 | 0.27724 | 0.0 | 0.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 824.46 | 824.46 | 824.46 | 0.0 | 34.53 Other | | 0.07279 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49011e+06 ave 6.49011e+06 max 6.49011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490113 Ave neighs/atom = 811.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.422552465026, Press = -31.2562405715383 Setting up Verlet run ... Unit style : real Current step : 141000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1573845.2 -68248.386 -1581710.8 -68589.472 329.88595 329.88595 47439.127 47439.127 -22056.118 -22348.361 142000 -1574007.8 -68255.437 -1581939.6 -68599.394 332.66308 332.66308 47440.61 47440.61 -24062.966 -24381.8 Loop time of 2396.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 665.804 hours/ns, 0.417 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1568.3 | 1568.3 | 1568.3 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27487 | 0.27487 | 0.27487 | 0.0 | 0.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 828.29 | 828.29 | 828.29 | 0.0 | 34.56 Other | | 0.07168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4881e+06 ave 6.4881e+06 max 6.4881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488095 Ave neighs/atom = 811.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.420429385236, Press = -26.1164651407856 Setting up Verlet run ... Unit style : real Current step : 142000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1574007.8 -68255.437 -1581939.6 -68599.394 332.66308 332.66308 47440.61 47440.61 -24062.966 -24381.8 143000 -1573930.3 -68252.076 -1581736.9 -68590.602 327.4105 327.4105 47436.884 47436.884 14236.208 14424.838 Loop time of 2391.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.279 hours/ns, 0.418 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 | 1569.7 | 1569.7 | 1569.7 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26902 | 0.26902 | 0.26902 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 821.37 | 821.37 | 821.37 | 0.0 | 34.35 Other | | 0.07067 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48797e+06 ave 6.48797e+06 max 6.48797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487971 Ave neighs/atom = 810.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.410558991596, Press = -22.5296889245519 Setting up Verlet run ... Unit style : real Current step : 143000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1573930.3 -68252.076 -1581736.9 -68590.602 327.4105 327.4105 47436.884 47436.884 14236.208 14424.838 144000 -1573967.9 -68253.706 -1581756.4 -68591.448 326.65093 326.65093 47432.985 47432.985 -4325.7983 -4383.1151 Loop time of 1921.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 533.756 hours/ns, 0.520 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 | 1240.8 | 1240.8 | 1240.8 | 0.0 | 64.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22238 | 0.22238 | 0.22238 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 680.44 | 680.44 | 680.44 | 0.0 | 35.41 Other | | 0.05729 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48854e+06 ave 6.48854e+06 max 6.48854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488543 Ave neighs/atom = 811.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.401801116463, Press = -24.3471926830348 Setting up Verlet run ... Unit style : real Current step : 144000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1573967.9 -68253.706 -1581756.4 -68591.448 326.65093 326.65093 47432.985 47432.985 -4325.7983 -4383.1151 145000 -1573849.5 -68248.574 -1581769.8 -68592.03 332.1778 332.1778 47441.812 47441.812 -9372.3397 -9496.5232 Loop time of 1528.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 424.628 hours/ns, 0.654 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 | 970.41 | 970.41 | 970.41 | 0.0 | 63.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18571 | 0.18571 | 0.18571 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 558.02 | 558.02 | 558.02 | 0.0 | 36.50 Other | | 0.0459 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48893e+06 ave 6.48893e+06 max 6.48893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488929 Ave neighs/atom = 811.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.401623250299, Press = -18.3137149167554 Setting up Verlet run ... Unit style : real Current step : 145000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1573849.5 -68248.574 -1581769.8 -68592.03 332.1778 332.1778 47441.812 47441.812 -9372.3397 -9496.5232 146000 -1574051.2 -68257.32 -1581881.7 -68596.884 328.41391 328.41391 47442.608 47442.608 15882.957 16093.406 Loop time of 1531.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 425.539 hours/ns, 0.653 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 | 969.94 | 969.94 | 969.94 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18419 | 0.18419 | 0.18419 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 561.77 | 561.77 | 561.77 | 0.0 | 36.67 Other | | 0.0458 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48788e+06 ave 6.48788e+06 max 6.48788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487876 Ave neighs/atom = 810.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.392195473312, Press = -20.8719545274208 Setting up Verlet run ... Unit style : real Current step : 146000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1574051.2 -68257.32 -1581881.7 -68596.884 328.41391 328.41391 47442.608 47442.608 15882.957 16093.406 147000 -1573967.8 -68253.705 -1581843.9 -68595.244 330.32324 330.32324 47434.916 47434.916 22682.573 22983.117 Loop time of 1518.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 421.771 hours/ns, 0.659 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 | 961.59 | 961.59 | 961.59 | 0.0 | 63.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18343 | 0.18343 | 0.18343 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 556.56 | 556.56 | 556.56 | 0.0 | 36.66 Other | | 0.04574 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48777e+06 ave 6.48777e+06 max 6.48777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487767 Ave neighs/atom = 810.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.380611265984, Press = -15.1914339262307 Setting up Verlet run ... Unit style : real Current step : 147000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1573967.8 -68253.705 -1581843.9 -68595.244 330.32324 330.32324 47434.916 47434.916 22682.573 22983.117 148000 -1573780.7 -68245.588 -1581797.7 -68593.241 336.23714 336.23714 47441.152 47441.152 -15154.78 -15355.581 Loop time of 1465.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.203 hours/ns, 0.682 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 | 929.46 | 929.46 | 929.46 | 0.0 | 63.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17615 | 0.17615 | 0.17615 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 536.25 | 536.25 | 536.25 | 0.0 | 36.58 Other | | 0.04325 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48905e+06 ave 6.48905e+06 max 6.48905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489054 Ave neighs/atom = 811.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.377570059751, Press = -19.1225995604698 Setting up Verlet run ... Unit style : real Current step : 148000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1573780.7 -68245.588 -1581797.7 -68593.241 336.23714 336.23714 47441.152 47441.152 -15154.78 -15355.581 149000 -1573873.4 -68249.608 -1581879.2 -68596.773 335.76529 335.76529 47422.073 47422.073 33559.682 34004.348 Loop time of 1466.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.440 hours/ns, 0.682 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 | 930.87 | 930.87 | 930.87 | 0.0 | 63.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17499 | 0.17499 | 0.17499 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 535.69 | 535.69 | 535.69 | 0.0 | 36.52 Other | | 0.04318 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48742e+06 ave 6.48742e+06 max 6.48742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487423 Ave neighs/atom = 810.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.390812854319, Press = -19.2592680090166 Setting up Verlet run ... Unit style : real Current step : 149000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1573873.4 -68249.608 -1581879.2 -68596.773 335.76529 335.76529 47422.073 47422.073 33559.682 34004.348 150000 -1573878.1 -68249.815 -1581865.9 -68596.195 335.00606 335.00606 47436.512 47436.512 17720.2 17954.993 Loop time of 1625.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.053 ns/day, 451.475 hours/ns, 0.615 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 | 1038.5 | 1038.5 | 1038.5 | 0.0 | 63.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1988 | 0.1988 | 0.1988 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 586.52 | 586.52 | 586.52 | 0.0 | 36.09 Other | | 0.04972 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4898e+06 ave 6.4898e+06 max 6.4898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489800 Ave neighs/atom = 811.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.390998142433, Press = -18.779919972587 Setting up Verlet run ... Unit style : real Current step : 150000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1573878.1 -68249.815 -1581865.9 -68596.195 335.00606 335.00606 47436.512 47436.512 17720.2 17954.993 151000 -1574085.7 -68258.815 -1581807.7 -68593.675 323.86468 323.86468 47444.156 47444.156 -12291.673 -12454.538 Loop time of 1678.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 466.156 hours/ns, 0.596 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 | 1075.5 | 1075.5 | 1075.5 | 0.0 | 64.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 602.46 | 602.46 | 602.46 | 0.0 | 35.90 Other | | 0.05167 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48851e+06 ave 6.48851e+06 max 6.48851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488512 Ave neighs/atom = 811.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.392914587095, Press = -13.5524001068034 Setting up Verlet run ... Unit style : real Current step : 151000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -1574085.7 -68258.815 -1581807.7 -68593.675 323.86468 323.86468 47444.156 47444.156 -12291.673 -12454.538 152000 -1573909 -68251.152 -1581793.3 -68593.051 330.67187 330.67187 47436.925 47436.925 -8009.8958 -8116.0269 Loop time of 1531.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 425.509 hours/ns, 0.653 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 | 975.14 | 975.14 | 975.14 | 0.0 | 63.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18673 | 0.18673 | 0.18673 | 0.0 | 0.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 556.46 | 556.46 | 556.46 | 0.0 | 36.33 Other | | 0.04628 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48796e+06 ave 6.48796e+06 max 6.48796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487960 Ave neighs/atom = 810.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.380291731055, Press = -9.61776829175831 Setting up Verlet run ... Unit style : real Current step : 152000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -1573909 -68251.152 -1581793.3 -68593.051 330.67187 330.67187 47436.925 47436.925 -8009.8958 -8116.0269 153000 -1573842.1 -68248.252 -1581869.3 -68596.345 336.66263 336.66263 47434.72 47434.72 -14680.878 -14875.399 Loop time of 1459.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 405.453 hours/ns, 0.685 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 | 924.15 | 924.15 | 924.15 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17686 | 0.17686 | 0.17686 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 535.26 | 535.26 | 535.26 | 0.0 | 36.67 Other | | 0.0435 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48829e+06 ave 6.48829e+06 max 6.48829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488286 Ave neighs/atom = 811.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.391138873278, Press = -8.51136556767795 Setting up Verlet run ... Unit style : real Current step : 153000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -1573842.1 -68248.252 -1581869.3 -68596.345 336.66263 336.66263 47434.72 47434.72 -14680.878 -14875.399 154000 -1573908.8 -68251.143 -1581777.6 -68592.367 330.01908 330.01908 47441.755 47441.755 -8681.2552 -8796.2819 Loop time of 1464.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.846 hours/ns, 0.683 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 | 927.3 | 927.3 | 927.3 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17818 | 0.17818 | 0.17818 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 537.13 | 537.13 | 537.13 | 0.0 | 36.67 Other | | 0.04411 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48849e+06 ave 6.48849e+06 max 6.48849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488486 Ave neighs/atom = 811.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.392240069593, Press = -5.10490274586027 Setting up Verlet run ... Unit style : real Current step : 154000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -1573908.8 -68251.143 -1581777.6 -68592.367 330.01908 330.01908 47441.755 47441.755 -8681.2552 -8796.2818 155000 -1573832.2 -68247.825 -1581718.2 -68589.792 330.73765 330.73765 47439.829 47439.829 -10447.221 -10585.646 Loop time of 1472.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 409.010 hours/ns, 0.679 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 | 932.16 | 932.16 | 932.16 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17769 | 0.17769 | 0.17769 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 540.06 | 540.06 | 540.06 | 0.0 | 36.68 Other | | 0.04351 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48751e+06 ave 6.48751e+06 max 6.48751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487508 Ave neighs/atom = 810.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.403297641266, Press = -6.24073416563149 Setting up Verlet run ... Unit style : real Current step : 155000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -1573832.2 -68247.825 -1581718.2 -68589.792 330.73765 330.73765 47439.829 47439.829 -10447.221 -10585.646 156000 -1574038.6 -68256.774 -1581779.5 -68592.451 324.65428 324.65428 47449.463 47449.463 -2360.8582 -2392.1396 Loop time of 1473.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 409.369 hours/ns, 0.679 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 | 931.97 | 931.97 | 931.97 | 0.0 | 63.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 541.54 | 541.54 | 541.54 | 0.0 | 36.75 Other | | 0.04366 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48791e+06 ave 6.48791e+06 max 6.48791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487907 Ave neighs/atom = 810.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.399815837308, Press = -4.22802624954466 Setting up Verlet run ... Unit style : real Current step : 156000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -1574038.6 -68256.774 -1581779.5 -68592.451 324.65428 324.65428 47449.463 47449.463 -2360.8582 -2392.1396 157000 -1573937 -68252.367 -1581867.2 -68596.253 332.59404 332.59404 47440.353 47440.353 -494.14834 -500.6958 Loop time of 1485.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 412.620 hours/ns, 0.673 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 | 945.31 | 945.31 | 945.31 | 0.0 | 63.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17869 | 0.17869 | 0.17869 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 539.9 | 539.9 | 539.9 | 0.0 | 36.35 Other | | 0.0444 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48687e+06 ave 6.48687e+06 max 6.48687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486872 Ave neighs/atom = 810.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.396486070645, Press = -4.5378068779052 Setting up Verlet run ... Unit style : real Current step : 157000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -1573937 -68252.367 -1581867.2 -68596.253 332.59404 332.59404 47440.353 47440.353 -494.14833 -500.6958 158000 -1573923.1 -68251.764 -1581810.3 -68593.787 330.79238 330.79238 47432.82 47432.82 13726.014 13907.884 Loop time of 1487.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.209 hours/ns, 0.672 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 | 942.97 | 942.97 | 942.97 | 0.0 | 63.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18002 | 0.18002 | 0.18002 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 544.36 | 544.36 | 544.36 | 0.0 | 36.59 Other | | 0.04409 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48743e+06 ave 6.48743e+06 max 6.48743e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487434 Ave neighs/atom = 810.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.397361035731, Press = -14.3218433606738 Setting up Verlet run ... Unit style : real Current step : 158000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -1573923.1 -68251.764 -1581810.3 -68593.787 330.79238 330.79238 47432.82 47432.82 13726.014 13907.884 159000 -1573843.4 -68248.308 -1581814.3 -68593.959 334.30102 334.30102 47428.257 47428.257 24425.315 24748.95 Loop time of 1493.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 414.737 hours/ns, 0.670 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 | 947.14 | 947.14 | 947.14 | 0.0 | 63.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17824 | 0.17824 | 0.17824 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 545.69 | 545.69 | 545.69 | 0.0 | 36.55 Otax 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48711e+06 ave 6.48711e+06 max 6.48711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6487111 Ave neighs/atom = 810.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 353.842095880047, Press = 36.007535808397 Setting up Verlet run ... Unit style : real Current step : 159000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -1572489.4 -68189.595 -1580929.2 -68555.58 353.96665 353.96665 47454.842 47454.842 8493.9214 8606.4659 160000 -1572726.3 -68199.866 -1581196.9 -68567.187 355.25901 355.25901 47453.658 47453.658 -29589.579 -29981.641 Loop time of 1467.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 407.580 hours/ns, 0.682 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 | 927.71 | 927.71 | 927.71 | 0.0 | 63.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1775 | 0.1775 | 0.1775 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 539.35 | 539.35 | 539.35 | 0.0 | 36.76 Other | | 0.04365 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48679e+06 ave 6.48679e+06 max 6.48679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486789 Ave neighs/atom = 810.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 353.842891982993, Press = 38.3339245545125 Setting up Verlet run ... Unit style : real Current step : 160000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -1572726.3 -68199.866 -1581196.9 -68567.187 355.25901 355.25901 47453.658 47453.658 -29589.579 -29981.641 161000 -1572818.2 -68203.85 -1581141.8 -68564.799 349.09633 349.09633 47452.208 47452.208 -22410.014 -22706.947 Loop time of 1469.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 408.180 hours/ns, 0.681 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 | 929.85 | 929.85 | 929.85 | 0.0 | 63.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1784 | 0.1784 | 0.1784 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 539.38 | 539.38 | 539.38 | 0.0 | 36.71 Other | | 0.04412 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48671e+06 ave 6.48671e+06 max 6.48671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6486711 Ave neighs/atom = 810.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 353.837045061861, Press = 43.9876974006483 Setting up Verlet run ... Unit style : real Current step : 161000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1630 | 1630 | 1630 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -1572818.2 -68203.85 -1581141.8 -68564.799 349.09633 349.09633 47452.208 47452.208 -22410.014 -22706.947 162000 -1572669.7 -68197.412 -1587 -16635.666 -16856.089 162000 -1577520.1 -68407.746 -1583837.3 -68681.687 264.94555 264.94555 47401.465 47401.465 15138.945 15339.536 Loop time of 1464.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.743 hours/ns, 0.683 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 | 928.81 | 928.81 | 928.81 | 0.0 | 63.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 535.25 | 535.25 | 535.25 | 0.0 | 36.55 Other | | 0.04271 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49098e+06 ave 6.49098e+06 max 6.49098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490984 Ave neighs/atom = 811.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 264.908966911319, Press = -25.2037877738395 Setting up Verlet run ... Unit style : real Current step : 162000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -1577520.1 -68407.746 -1583837.3 -68681.687 264.94555 264.94555 47401.465 47401.465 15138.945 15339.536 163000 -1577590.9 -68410.816 -1583923.3 -68685.415 265.58227 265.58227 47409.84 47409.84 -98.233286 -99.534877 Loop time of 1462.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.059 ns/day, 406.314 hours/ns, 0.684 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 | 926.09 | 926.09 | 926.09 | 0.0 | 63.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17711 | 0.17711 | 0.17711 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 536.42 | 536.42 | 536.42 | 0.0 | 36.67 Other | | 0.043 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49157e+06 ave 6.49157e+06 max 6.49157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491566 Ave neighs/atom = 811.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 264.907707949099, Press = -25.7108442862707 Setting up Verlet run ... Unit style : real Current step : 163000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -1577590.9 -68410.816 -1583923.3 -68685.415 265.58227 265.58227 47409.84 47409.84 -98.233283 -99.534874 164000 -1577562.9 -68409.601 -1583873.6 -68683.259 264.6717 264.6717 47400.882 47400.882 -345.64716 -350.22699 Loop time of 1486.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.005 hours/ns, 0.673 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 | 947.46 | 947.46 | 947.46 | 0.0 | 63.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 0.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 539.13 | 539.13 | 539.13 |