LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0299595 3.0299595 3.0299595 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.299595 30.299595 30.299595) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.299595 30.299595 30.299595) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27817.0125570601 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_944449444863_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10554.589 -10554.589 -10620 -10620 253.15 253.15 27817.013 27817.013 2511.693 2511.693 1000 -10488.983 -10488.983 -10553.325 -10553.325 249.01058 249.01058 28268.486 28268.486 -557.44001 -557.44001 Loop time of 15.8572 on 1 procs for 1000 steps with 2000 atoms Performance: 5.449 ns/day, 4.405 hours/ns, 63.063 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 | 15.275 | 15.275 | 15.275 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.71 Output | 0.00023988 | 0.00023988 | 0.00023988 | 0.0 | 0.00 Modify | 0.4051 | 0.4051 | 0.4051 | 0.0 | 2.55 Other | | 0.06433 | | | 0.41 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10488.983 -10488.983 -10553.325 -10553.325 249.01058 249.01058 28268.486 28268.486 -557.44001 -557.44001 2000 -10487.807 -10487.807 -10552.791 -10552.791 251.49463 251.49463 28271.401 28271.401 -623.10733 -623.10733 Loop time of 13.8688 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.104 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 | 13.377 | 13.377 | 13.377 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094908 | 0.094908 | 0.094908 | 0.0 | 0.68 Output | 0.00024485 | 0.00024485 | 0.00024485 | 0.0 | 0.00 Modify | 0.33585 | 0.33585 | 0.33585 | 0.0 | 2.42 Other | | 0.06113 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136868.0 ave 136868 max 136868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136868 Ave neighs/atom = 68.434000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10487.807 -10487.807 -10552.791 -10552.791 251.49463 251.49463 28271.401 28271.401 -623.10733 -623.10733 3000 -10490.515 -10490.515 -10555.379 -10555.379 251.03041 251.03041 28257.42 28257.42 -329.14784 -329.14784 Loop time of 13.7742 on 1 procs for 1000 steps with 2000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.600 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 | 13.284 | 13.284 | 13.284 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094116 | 0.094116 | 0.094116 | 0.0 | 0.68 Output | 0.00024154 | 0.00024154 | 0.00024154 | 0.0 | 0.00 Modify | 0.33494 | 0.33494 | 0.33494 | 0.0 | 2.43 Other | | 0.06091 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136960.0 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 68.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10470.495 -10470.495 -10545.43 -10545.43 290.00518 290.00518 28317.181 28317.181 -994.29284 -994.29284 4000 -10465.961 -10465.961 -10542.55 -10542.55 296.41093 296.41093 28304.015 28304.015 386.67591 386.67591 Loop time of 13.8286 on 1 procs for 1000 steps with 2000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.314 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093801 | 0.093801 | 0.093801 | 0.0 | 0.68 Output | 0.00018884 | 0.00018884 | 0.00018884 | 0.0 | 0.00 Modify | 0.33296 | 0.33296 | 0.33296 | 0.0 | 2.41 Other | | 0.06078 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137044.0 ave 137044 max 137044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137044 Ave neighs/atom = 68.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10465.961 -10465.961 -10542.55 -10542.55 296.41093 296.41093 28304.015 28304.015 386.67591 386.67591 5000 -10469.579 -10469.579 -10542.613 -10542.613 282.64839 282.64839 28343.18 28343.18 -1748.861 -1748.861 Loop time of 13.8539 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.182 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 | 13.366 | 13.366 | 13.366 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093925 | 0.093925 | 0.093925 | 0.0 | 0.68 Output | 0.00015547 | 0.00015547 | 0.00015547 | 0.0 | 0.00 Modify | 0.33305 | 0.33305 | 0.33305 | 0.0 | 2.40 Other | | 0.06065 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137576.0 ave 137576 max 137576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137576 Ave neighs/atom = 68.788000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 289.741929317079, Press = 874.854570559861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10469.579 -10469.579 -10542.613 -10542.613 282.64839 282.64839 28343.18 28343.18 -1748.861 -1748.861 6000 -10468.699 -10468.699 -10543.532 -10543.532 289.61285 289.61285 28332.846 28332.846 -1341.3627 -1341.3627 Loop time of 13.8759 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.067 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 | 13.372 | 13.372 | 13.372 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093248 | 0.093248 | 0.093248 | 0.0 | 0.67 Output | 0.00020109 | 0.00020109 | 0.00020109 | 0.0 | 0.00 Modify | 0.34985 | 0.34985 | 0.34985 | 0.0 | 2.52 Other | | 0.06056 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137286.0 ave 137286 max 137286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137286 Ave neighs/atom = 68.643000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278885035262, Press = 13.1047820100304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10468.699 -10468.699 -10543.532 -10543.532 289.61285 289.61285 28332.846 28332.846 -1341.3627 -1341.3627 7000 -10467.162 -10467.162 -10542.881 -10542.881 293.04238 293.04238 28271.048 28271.048 2325.2893 2325.2893 Loop time of 13.8518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.193 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 | 13.348 | 13.348 | 13.348 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094094 | 0.094094 | 0.094094 | 0.0 | 0.68 Output | 0.00019323 | 0.00019323 | 0.00019323 | 0.0 | 0.00 Modify | 0.34928 | 0.34928 | 0.34928 | 0.0 | 2.52 Other | | 0.06058 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137026.0 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680965061426, Press = 9.53647001025885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10467.162 -10467.162 -10542.881 -10542.881 293.04238 293.04238 28271.048 28271.048 2325.2893 2325.2893 8000 -10470.421 -10470.421 -10544.839 -10544.839 288.00475 288.00475 28304.359 28304.359 163.14508 163.14508 Loop time of 13.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.220 ns/day, 3.858 hours/ns, 71.994 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.386 | 13.386 | 13.386 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093915 | 0.093915 | 0.093915 | 0.0 | 0.68 Output | 0.00015541 | 0.00015541 | 0.00015541 | 0.0 | 0.00 Modify | 0.34942 | 0.34942 | 0.34942 | 0.0 | 2.52 Other | | 0.06093 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137770.0 ave 137770 max 137770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137770 Ave neighs/atom = 68.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.298791266811, Press = 34.8278919880278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10470.421 -10470.421 -10544.839 -10544.839 288.00475 288.00475 28304.359 28304.359 163.14508 163.14508 9000 -10467.201 -10467.201 -10544.486 -10544.486 299.10055 299.10055 28359.742 28359.742 -3118.8496 -3118.8496 Loop time of 13.862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.140 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 | 13.359 | 13.359 | 13.359 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093938 | 0.093938 | 0.093938 | 0.0 | 0.68 Output | 0.00015894 | 0.00015894 | 0.00015894 | 0.0 | 0.00 Modify | 0.34857 | 0.34857 | 0.34857 | 0.0 | 2.51 Other | | 0.06039 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137404.0 ave 137404 max 137404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137404 Ave neighs/atom = 68.702000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.551768096811, Press = 4.36494179449312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10467.201 -10467.201 -10544.486 -10544.486 299.10055 299.10055 28359.742 28359.742 -3118.8496 -3118.8496 10000 -10468.519 -10468.519 -10543.216 -10543.216 289.08503 289.08503 28295.983 28295.983 784.88505 784.88505 Loop time of 13.8491 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.207 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 | 13.345 | 13.345 | 13.345 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093326 | 0.093326 | 0.093326 | 0.0 | 0.67 Output | 0.00015299 | 0.00015299 | 0.00015299 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 2.52 Other | | 0.0607 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136842.0 ave 136842 max 136842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136842 Ave neighs/atom = 68.421000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586910095068, Press = 5.69140445786894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10468.519 -10468.519 -10543.216 -10543.216 289.08503 289.08503 28295.983 28295.983 784.88505 784.88505 11000 -10466.58 -10466.58 -10543.275 -10543.275 296.81464 296.81464 28304.631 28304.631 383.57526 383.57526 Loop time of 13.8561 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.170 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 | 13.352 | 13.352 | 13.352 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093484 | 0.093484 | 0.093484 | 0.0 | 0.67 Output | 0.00019502 | 0.00019502 | 0.00019502 | 0.0 | 0.00 Modify | 0.34959 | 0.34959 | 0.34959 | 0.0 | 2.52 Other | | 0.06069 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137398.0 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 68.699000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.988151824481, Press = 11.0664534703031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10466.58 -10466.58 -10543.275 -10543.275 296.81464 296.81464 28304.631 28304.631 383.57526 383.57526 12000 -10467.307 -10467.307 -10544.381 -10544.381 298.28524 298.28524 28329.294 28329.294 -910.18763 -910.18763 Loop time of 13.863 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.135 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 | 13.36 | 13.36 | 13.36 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093448 | 0.093448 | 0.093448 | 0.0 | 0.67 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.34891 | 0.34891 | 0.34891 | 0.0 | 2.52 Other | | 0.06055 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137260.0 ave 137260 max 137260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137260 Ave neighs/atom = 68.630000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095022953178, Press = 9.70371962144135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.307 -10467.307 -10544.381 -10544.381 298.28524 298.28524 28329.294 28329.294 -910.18763 -910.18763 13000 -10468.392 -10468.392 -10543.573 -10543.573 290.96102 290.96102 28319.627 28319.627 -643.98016 -643.98016 Loop time of 13.8519 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.192 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 | 13.348 | 13.348 | 13.348 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093318 | 0.093318 | 0.093318 | 0.0 | 0.67 Output | 0.0001575 | 0.0001575 | 0.0001575 | 0.0 | 0.00 Modify | 0.34877 | 0.34877 | 0.34877 | 0.0 | 2.52 Other | | 0.06128 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137072.0 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 68.536000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.239952873854, Press = 2.30046562078569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10468.392 -10468.392 -10543.573 -10543.573 290.96102 290.96102 28319.627 28319.627 -643.98016 -643.98016 14000 -10471.46 -10471.46 -10545.98 -10545.98 288.3972 288.3972 28263.051 28263.051 2122.1976 2122.1976 Loop time of 13.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.076 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 | 13.371 | 13.371 | 13.371 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093567 | 0.093567 | 0.093567 | 0.0 | 0.67 Output | 0.00015647 | 0.00015647 | 0.00015647 | 0.0 | 0.00 Modify | 0.34846 | 0.34846 | 0.34846 | 0.0 | 2.51 Other | | 0.06076 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137380.0 ave 137380 max 137380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137380 Ave neighs/atom = 68.690000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.14016063028, Press = 4.7739645131086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10471.46 -10471.46 -10545.98 -10545.98 288.3972 288.3972 28263.051 28263.051 2122.1976 2122.1976 15000 -10467.541 -10467.541 -10543.992 -10543.992 295.87461 295.87461 28306.792 28306.792 197.42531 197.42531 Loop time of 13.882 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.036 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 | 13.378 | 13.378 | 13.378 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093905 | 0.093905 | 0.093905 | 0.0 | 0.68 Output | 0.00015425 | 0.00015425 | 0.00015425 | 0.0 | 0.00 Modify | 0.34908 | 0.34908 | 0.34908 | 0.0 | 2.51 Other | | 0.06071 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137640.0 ave 137640 max 137640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137640 Ave neighs/atom = 68.820000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972772734588, Press = 10.1369792770541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10467.541 -10467.541 -10543.992 -10543.992 295.87461 295.87461 28306.792 28306.792 197.42531 197.42531 16000 -10468.188 -10468.188 -10544.58 -10544.58 295.64317 295.64317 28347.84 28347.84 -2256.6903 -2256.6903 Loop time of 13.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.271 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 | 13.334 | 13.334 | 13.334 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09408 | 0.09408 | 0.09408 | 0.0 | 0.68 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.34859 | 0.34859 | 0.34859 | 0.0 | 2.52 Other | | 0.06035 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137238.0 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.959181563807, Press = 3.7602071075265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10468.188 -10468.188 -10544.58 -10544.58 295.64317 295.64317 28347.84 28347.84 -2256.6903 -2256.6903 17000 -10466.166 -10466.166 -10542.539 -10542.539 295.57113 295.57113 28293.316 28293.316 1126.8667 1126.8667 Loop time of 13.8438 on 1 procs for 1000 steps with 2000 atoms Performance: 6.241 ns/day, 3.846 hours/ns, 72.234 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 | 13.34 | 13.34 | 13.34 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093444 | 0.093444 | 0.093444 | 0.0 | 0.67 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.34939 | 0.34939 | 0.34939 | 0.0 | 2.52 Other | | 0.06102 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136784.0 ave 136784 max 136784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136784 Ave neighs/atom = 68.392000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048726232399, Press = 0.778533540078994 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10466.166 -10466.166 -10542.539 -10542.539 295.57113 295.57113 28293.316 28293.316 1126.8667 1126.8667 18000 -10465.763 -10465.763 -10543.122 -10543.122 299.38908 299.38908 28258.598 28258.598 2775.5479 2775.5479 Loop time of 13.8759 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.067 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 | 13.373 | 13.373 | 13.373 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093305 | 0.093305 | 0.093305 | 0.0 | 0.67 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.34855 | 0.34855 | 0.34855 | 0.0 | 2.51 Other | | 0.0607 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137726.0 ave 137726 max 137726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137726 Ave neighs/atom = 68.863000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095874052187, Press = 8.71639616015619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10465.763 -10465.763 -10543.122 -10543.122 299.38908 299.38908 28258.598 28258.598 2775.5479 2775.5479 19000 -10468.47 -10468.47 -10543.595 -10543.595 290.74361 290.74361 28342.476 28342.476 -1608.2352 -1608.2352 Loop time of 13.8849 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.021 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 | 13.381 | 13.381 | 13.381 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093595 | 0.093595 | 0.093595 | 0.0 | 0.67 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.34912 | 0.34912 | 0.34912 | 0.0 | 2.51 Other | | 0.0607 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138118.0 ave 138118 max 138118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138118 Ave neighs/atom = 69.059000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.293472870122, Press = 5.3515022551558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10468.47 -10468.47 -10543.595 -10543.595 290.74361 290.74361 28342.476 28342.476 -1608.2352 -1608.2352 20000 -10466.061 -10466.061 -10542.093 -10542.093 294.25053 294.25053 28319.582 28319.582 -383.45826 -383.45826 Loop time of 13.8404 on 1 procs for 1000 steps with 2000 atoms Performance: 6.243 ns/day, 3.845 hours/ns, 72.252 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 | 13.338 | 13.338 | 13.338 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093555 | 0.093555 | 0.093555 | 0.0 | 0.68 Output | 0.00015293 | 0.00015293 | 0.00015293 | 0.0 | 0.00 Modify | 0.34825 | 0.34825 | 0.34825 | 0.0 | 2.52 Other | | 0.0608 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136924.0 ave 136924 max 136924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136924 Ave neighs/atom = 68.462000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359585785628, Press = 1.94366707859179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10466.061 -10466.061 -10542.093 -10542.093 294.25053 294.25053 28319.582 28319.582 -383.45826 -383.45826 21000 -10467.029 -10467.029 -10543.168 -10543.168 294.66426 294.66426 28283.956 28283.956 1375.5915 1375.5915 Loop time of 13.8745 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.075 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 | 13.371 | 13.371 | 13.371 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093561 | 0.093561 | 0.093561 | 0.0 | 0.67 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.3496 | 0.3496 | 0.3496 | 0.0 | 2.52 Other | | 0.06023 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137238.0 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421749870298, Press = 2.93171250345841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10467.029 -10467.029 -10543.168 -10543.168 294.66426 294.66426 28283.956 28283.956 1375.5915 1375.5915 22000 -10469.235 -10469.235 -10545.525 -10545.525 295.24652 295.24652 28289.947 28289.947 431.16254 431.16254 Loop time of 13.8862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.014 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 | 13.383 | 13.383 | 13.383 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093339 | 0.093339 | 0.093339 | 0.0 | 0.67 Output | 0.00015484 | 0.00015484 | 0.00015484 | 0.0 | 0.00 Modify | 0.34863 | 0.34863 | 0.34863 | 0.0 | 2.51 Other | | 0.06079 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137484.0 ave 137484 max 137484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137484 Ave neighs/atom = 68.742000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.567586330502, Press = 6.00951309958081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10469.235 -10469.235 -10545.525 -10545.525 295.24652 295.24652 28289.947 28289.947 431.16254 431.16254 23000 -10465.581 -10465.581 -10542.638 -10542.638 298.22032 298.22032 28377.53 28377.53 -3481.1372 -3481.1372 Loop time of 13.8658 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.120 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 | 13.362 | 13.362 | 13.362 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093794 | 0.093794 | 0.093794 | 0.0 | 0.68 Output | 0.00020268 | 0.00020268 | 0.00020268 | 0.0 | 0.00 Modify | 0.34886 | 0.34886 | 0.34886 | 0.0 | 2.52 Other | | 0.06071 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137290.0 ave 137290 max 137290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137290 Ave neighs/atom = 68.645000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.581926602033, Press = 3.10358843719911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10465.581 -10465.581 -10542.638 -10542.638 298.22032 298.22032 28377.53 28377.53 -3481.1372 -3481.1372 24000 -10469.924 -10469.924 -10545.4 -10545.4 292.10009 292.10009 28292.766 28292.766 525.66128 525.66128 Loop time of 13.8401 on 1 procs for 1000 steps with 2000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.254 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 | 13.334 | 13.334 | 13.334 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094404 | 0.094404 | 0.094404 | 0.0 | 0.68 Output | 0.00015157 | 0.00015157 | 0.00015157 | 0.0 | 0.00 Modify | 0.35114 | 0.35114 | 0.35114 | 0.0 | 2.54 Other | | 0.06067 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136752.0 ave 136752 max 136752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136752 Ave neighs/atom = 68.376000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.613688971924, Press = -0.444992928185727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10469.924 -10469.924 -10545.4 -10545.4 292.10009 292.10009 28292.766 28292.766 525.66128 525.66128 25000 -10466.869 -10466.869 -10544.119 -10544.119 298.96587 298.96587 28311.589 28311.589 -213.92568 -213.92568 Loop time of 13.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.271 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 | 13.333 | 13.333 | 13.333 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093337 | 0.093337 | 0.093337 | 0.0 | 0.67 Output | 0.00015553 | 0.00015553 | 0.00015553 | 0.0 | 0.00 Modify | 0.34961 | 0.34961 | 0.34961 | 0.0 | 2.53 Other | | 0.0607 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137376.0 ave 137376 max 137376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137376 Ave neighs/atom = 68.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.647473003118, Press = 2.95583098169686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10466.869 -10466.869 -10544.119 -10544.119 298.96587 298.96587 28311.589 28311.589 -213.92568 -213.92568 26000 -10469.208 -10469.208 -10544.336 -10544.336 290.74944 290.74944 28328.938 28328.938 -957.44227 -957.44227 Loop time of 13.8356 on 1 procs for 1000 steps with 2000 atoms Performance: 6.245 ns/day, 3.843 hours/ns, 72.277 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 | 13.333 | 13.333 | 13.333 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093822 | 0.093822 | 0.093822 | 0.0 | 0.68 Output | 0.00015425 | 0.00015425 | 0.00015425 | 0.0 | 0.00 Modify | 0.34785 | 0.34785 | 0.34785 | 0.0 | 2.51 Other | | 0.06038 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137312.0 ave 137312 max 137312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137312 Ave neighs/atom = 68.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.59372509897, Press = 2.59728654144752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10469.208 -10469.208 -10544.336 -10544.336 290.74944 290.74944 28328.938 28328.938 -957.44227 -957.44227 27000 -10465.041 -10465.041 -10542.744 -10542.744 300.72025 300.72025 28273.228 28273.228 2307.0997 2307.0997 Loop time of 13.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.837 hours/ns, 72.386 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 | 13.314 | 13.314 | 13.314 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092998 | 0.092998 | 0.092998 | 0.0 | 0.67 Output | 0.00015562 | 0.00015562 | 0.00015562 | 0.0 | 0.00 Modify | 0.34654 | 0.34654 | 0.34654 | 0.0 | 2.51 Other | | 0.06078 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137062.0 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.714474000158, Press = 0.0429037374300836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10465.041 -10465.041 -10542.744 -10542.744 300.72025 300.72025 28273.228 28273.228 2307.0997 2307.0997 28000 -10469.269 -10469.269 -10544.554 -10544.554 291.36413 291.36413 28261.621 28261.621 2841.407 2841.407 Loop time of 13.8598 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.151 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 | 13.358 | 13.358 | 13.358 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093263 | 0.093263 | 0.093263 | 0.0 | 0.67 Output | 0.00019525 | 0.00019525 | 0.00019525 | 0.0 | 0.00 Modify | 0.34748 | 0.34748 | 0.34748 | 0.0 | 2.51 Other | | 0.06065 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137776.0 ave 137776 max 137776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137776 Ave neighs/atom = 68.888000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.786505466716, Press = 5.81040889260187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10469.269 -10469.269 -10544.554 -10544.554 291.36413 291.36413 28261.621 28261.621 2841.407 2841.407 29000 -10464.903 -10464.903 -10542.022 -10542.022 298.46209 298.46209 28346.661 28346.661 -1484.3356 -1484.3356 Loop time of 13.8452 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.227 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 | 13.343 | 13.343 | 13.343 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093372 | 0.093372 | 0.093372 | 0.0 | 0.67 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.34857 | 0.34857 | 0.34857 | 0.0 | 2.52 Other | | 0.06064 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137616.0 ave 137616 max 137616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137616 Ave neighs/atom = 68.808000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.792877016788, Press = 4.13787866814026 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10464.903 -10464.903 -10542.022 -10542.022 298.46209 298.46209 28346.661 28346.661 -1484.3356 -1484.3356 30000 -10468.428 -10468.428 -10544.588 -10544.588 294.74847 294.74847 28336.001 28336.001 -1405.0975 -1405.0975 Loop time of 13.8653 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.851 hours/ns, 72.123 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 | 13.362 | 13.362 | 13.362 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093969 | 0.093969 | 0.093969 | 0.0 | 0.68 Output | 0.00015433 | 0.00015433 | 0.00015433 | 0.0 | 0.00 Modify | 0.34875 | 0.34875 | 0.34875 | 0.0 | 2.52 Other | | 0.06036 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136998.0 ave 136998 max 136998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136998 Ave neighs/atom = 68.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.791054156335, Press = 0.833318637122695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10468.428 -10468.428 -10544.588 -10544.588 294.74847 294.74847 28336.001 28336.001 -1405.0975 -1405.0975 31000 -10469.131 -10469.131 -10544.965 -10544.965 293.48485 293.48485 28293.354 28293.354 629.80519 629.80519 Loop time of 13.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.151 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 | 13.357 | 13.357 | 13.357 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093679 | 0.093679 | 0.093679 | 0.0 | 0.68 Output | 0.00015716 | 0.00015716 | 0.00015716 | 0.0 | 0.00 Modify | 0.34828 | 0.34828 | 0.34828 | 0.0 | 2.51 Other | | 0.06073 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137014.0 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 68.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.808191486695, Press = 1.4023298219454 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10469.131 -10469.131 -10544.965 -10544.965 293.48485 293.48485 28293.354 28293.354 629.80519 629.80519 32000 -10468.821 -10468.821 -10544.337 -10544.337 292.25782 292.25782 28311.653 28311.653 -708.63752 -708.63752 Loop time of 13.8442 on 1 procs for 1000 steps with 2000 atoms Performance: 6.241 ns/day, 3.846 hours/ns, 72.233 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 | 13.342 | 13.342 | 13.342 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093517 | 0.093517 | 0.093517 | 0.0 | 0.68 Output | 0.00015635 | 0.00015635 | 0.00015635 | 0.0 | 0.00 Modify | 0.34778 | 0.34778 | 0.34778 | 0.0 | 2.51 Other | | 0.06088 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137578.0 ave 137578 max 137578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137578 Ave neighs/atom = 68.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.835225512289, Press = 3.80947045061045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10468.821 -10468.821 -10544.337 -10544.337 292.25782 292.25782 28311.653 28311.653 -708.63752 -708.63752 33000 -10468.119 -10468.119 -10544.062 -10544.062 293.90954 293.90954 28375.629 28375.629 -3563.8095 -3563.8095 Loop time of 13.8198 on 1 procs for 1000 steps with 2000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.360 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 | 13.318 | 13.318 | 13.318 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093906 | 0.093906 | 0.093906 | 0.0 | 0.68 Output | 0.00015379 | 0.00015379 | 0.00015379 | 0.0 | 0.00 Modify | 0.34752 | 0.34752 | 0.34752 | 0.0 | 2.51 Other | | 0.06058 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137312.0 ave 137312 max 137312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137312 Ave neighs/atom = 68.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.822155233994, Press = -0.564089973683894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10468.119 -10468.119 -10544.062 -10544.062 293.90954 293.90954 28375.629 28375.629 -3563.8095 -3563.8095 34000 -10470.542 -10470.542 -10545.008 -10545.008 288.18967 288.18967 28269.109 28269.109 2044.0435 2044.0435 Loop time of 13.8217 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.350 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 | 13.314 | 13.314 | 13.314 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094017 | 0.094017 | 0.094017 | 0.0 | 0.68 Output | 0.00015852 | 0.00015852 | 0.00015852 | 0.0 | 0.00 Modify | 0.35244 | 0.35244 | 0.35244 | 0.0 | 2.55 Other | | 0.0612 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136380.0 ave 136380 max 136380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136380 Ave neighs/atom = 68.190000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.712670671397, Press = 1.60591017243759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10470.542 -10470.542 -10545.008 -10545.008 288.18967 288.18967 28269.109 28269.109 2044.0435 2044.0435 35000 -10464.943 -10464.943 -10540.852 -10540.852 293.77527 293.77527 28297.16 28297.16 1394.8012 1394.8012 Loop time of 13.8706 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.095 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 | 13.368 | 13.368 | 13.368 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093514 | 0.093514 | 0.093514 | 0.0 | 0.67 Output | 0.00015732 | 0.00015732 | 0.00015732 | 0.0 | 0.00 Modify | 0.34839 | 0.34839 | 0.34839 | 0.0 | 2.51 Other | | 0.06083 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137542.0 ave 137542 max 137542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137542 Ave neighs/atom = 68.771000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.72071929729, Press = 4.36149659675455 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10464.943 -10464.943 -10540.852 -10540.852 293.77527 293.77527 28297.16 28297.16 1394.8012 1394.8012 36000 -10466.766 -10466.766 -10543.086 -10543.086 295.36724 295.36724 28348.803 28348.803 -2150.3986 -2150.3986 Loop time of 13.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.173 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 | 13.343 | 13.343 | 13.343 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094396 | 0.094396 | 0.094396 | 0.0 | 0.68 Output | 0.00020591 | 0.00020591 | 0.00020591 | 0.0 | 0.00 Modify | 0.35628 | 0.35628 | 0.35628 | 0.0 | 2.57 Other | | 0.06162 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137726.0 ave 137726 max 137726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137726 Ave neighs/atom = 68.863000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.708192171095, Press = 2.67520143415351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10466.766 -10466.766 -10543.086 -10543.086 295.36724 295.36724 28348.803 28348.803 -2150.3986 -2150.3986 37000 -10469.042 -10469.042 -10542.936 -10542.936 285.9775 285.9775 28316.221 28316.221 -70.415062 -70.415062 Loop time of 13.8674 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.112 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 | 13.355 | 13.355 | 13.355 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094493 | 0.094493 | 0.094493 | 0.0 | 0.68 Output | 0.00015392 | 0.00015392 | 0.00015392 | 0.0 | 0.00 Modify | 0.35641 | 0.35641 | 0.35641 | 0.0 | 2.57 Other | | 0.06097 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137118.0 ave 137118 max 137118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137118 Ave neighs/atom = 68.559000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.781996535509, Press = 1.2530095055101 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10469.042 -10469.042 -10542.936 -10542.936 285.9775 285.9775 28316.221 28316.221 -70.415062 -70.415062 38000 -10464.784 -10464.784 -10542.874 -10542.874 302.21847 302.21847 28296.604 28296.604 770.55715 770.55715 Loop time of 13.832 on 1 procs for 1000 steps with 2000 atoms Performance: 6.246 ns/day, 3.842 hours/ns, 72.296 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.328 | 13.328 | 13.328 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093603 | 0.093603 | 0.093603 | 0.0 | 0.68 Output | 0.00015715 | 0.00015715 | 0.00015715 | 0.0 | 0.00 Modify | 0.34927 | 0.34927 | 0.34927 | 0.0 | 2.53 Other | | 0.06057 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137192.0 ave 137192 max 137192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137192 Ave neighs/atom = 68.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.815009245688, Press = 1.71853587783355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10464.784 -10464.784 -10542.874 -10542.874 302.21847 302.21847 28296.604 28296.604 770.55715 770.55715 39000 -10467.761 -10467.761 -10546.072 -10546.072 303.07318 303.07318 28306.908 28306.908 -731.6479 -731.6479 Loop time of 13.854 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.848 hours/ns, 72.181 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 | 13.348 | 13.348 | 13.348 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093548 | 0.093548 | 0.093548 | 0.0 | 0.68 Output | 0.00015335 | 0.00015335 | 0.00015335 | 0.0 | 0.00 Modify | 0.35161 | 0.35161 | 0.35161 | 0.0 | 2.54 Other | | 0.06107 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137762.0 ave 137762 max 137762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137762 Ave neighs/atom = 68.881000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.741958975199, Press = 1.76752070159817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10467.761 -10467.761 -10546.072 -10546.072 303.07318 303.07318 28306.908 28306.908 -731.6479 -731.6479 40000 -10468.682 -10468.682 -10544.69 -10544.69 294.15796 294.15796 28290.412 28290.412 825.42594 825.42594 Loop time of 13.8356 on 1 procs for 1000 steps with 2000 atoms Performance: 6.245 ns/day, 3.843 hours/ns, 72.277 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 | 13.326 | 13.326 | 13.326 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093783 | 0.093783 | 0.093783 | 0.0 | 0.68 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.35426 | 0.35426 | 0.35426 | 0.0 | 2.56 Other | | 0.06145 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137316.0 ave 137316 max 137316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137316 Ave neighs/atom = 68.658000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.716985570237, Press = 2.25010881331822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10468.682 -10468.682 -10544.69 -10544.69 294.15796 294.15796 28290.412 28290.412 825.42594 825.42594 41000 -10466.866 -10466.866 -10544.283 -10544.283 299.60834 299.60834 28323.303 28323.303 -824.19337 -824.19337 Loop time of 13.8348 on 1 procs for 1000 steps with 2000 atoms Performance: 6.245 ns/day, 3.843 hours/ns, 72.281 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 | 13.33 | 13.33 | 13.33 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093751 | 0.093751 | 0.093751 | 0.0 | 0.68 Output | 0.00015562 | 0.00015562 | 0.00015562 | 0.0 | 0.00 Modify | 0.34938 | 0.34938 | 0.34938 | 0.0 | 2.53 Other | | 0.06181 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137344.0 ave 137344 max 137344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137344 Ave neighs/atom = 68.672000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.638931507217, Press = 2.18227598141788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10466.866 -10466.866 -10544.283 -10544.283 299.60834 299.60834 28323.303 28323.303 -824.19337 -824.19337 42000 -10467.519 -10467.519 -10543.254 -10543.254 293.10151 293.10151 28366.766 28366.766 -2787.2758 -2787.2758 Loop time of 13.8455 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.226 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 | 13.342 | 13.342 | 13.342 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093475 | 0.093475 | 0.093475 | 0.0 | 0.68 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 2.52 Other | | 0.06093 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137338.0 ave 137338 max 137338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137338 Ave neighs/atom = 68.669000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.742576110962, Press = 0.6478705764268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10467.519 -10467.519 -10543.254 -10543.254 293.10151 293.10151 28366.766 28366.766 -2787.2758 -2787.2758 43000 -10466.499 -10466.499 -10543.469 -10543.469 297.88406 297.88406 28278.952 28278.952 1831.0421 1831.0421 Loop time of 13.814 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.391 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.31 | 13.31 | 13.31 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093717 | 0.093717 | 0.093717 | 0.0 | 0.68 Output | 0.00019448 | 0.00019448 | 0.00019448 | 0.0 | 0.00 Modify | 0.34988 | 0.34988 | 0.34988 | 0.0 | 2.53 Other | | 0.06052 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136658.0 ave 136658 max 136658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136658 Ave neighs/atom = 68.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.713195669346, Press = 0.347167855281615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10466.499 -10466.499 -10543.469 -10543.469 297.88406 297.88406 28278.952 28278.952 1831.0421 1831.0421 44000 -10468.236 -10468.236 -10543.828 -10543.828 292.54929 292.54929 28289.312 28289.312 979.93224 979.93224 Loop time of 13.8781 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.056 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 | 13.376 | 13.376 | 13.376 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093163 | 0.093163 | 0.093163 | 0.0 | 0.67 Output | 0.00015462 | 0.00015462 | 0.00015462 | 0.0 | 0.00 Modify | 0.34772 | 0.34772 | 0.34772 | 0.0 | 2.51 Other | | 0.06075 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137676.0 ave 137676 max 137676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137676 Ave neighs/atom = 68.838000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.71331165084, Press = 2.33329909679981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10468.236 -10468.236 -10543.828 -10543.828 292.54929 292.54929 28289.312 28289.312 979.93224 979.93224 45000 -10467.102 -10467.102 -10541.453 -10541.453 287.74557 287.74557 28322.295 28322.295 -352.35295 -352.35295 Loop time of 13.8557 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.172 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 | 13.352 | 13.352 | 13.352 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093387 | 0.093387 | 0.093387 | 0.0 | 0.67 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.34928 | 0.34928 | 0.34928 | 0.0 | 2.52 Other | | 0.061 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137450.0 ave 137450 max 137450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137450 Ave neighs/atom = 68.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.663828155819, Press = 1.84782782894693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10467.102 -10467.102 -10541.453 -10541.453 287.74557 287.74557 28322.295 28322.295 -352.35295 -352.35295 46000 -10472.215 -10472.215 -10546.001 -10546.001 285.56012 285.56012 28296.169 28296.169 -319.55447 -319.55447 Loop time of 13.8537 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.183 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 | 13.349 | 13.349 | 13.349 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093567 | 0.093567 | 0.093567 | 0.0 | 0.68 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.34988 | 0.34988 | 0.34988 | 0.0 | 2.53 Other | | 0.06121 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137352.0 ave 137352 max 137352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137352 Ave neighs/atom = 68.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.613833782795, Press = 0.496166629676673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10472.215 -10472.215 -10546.001 -10546.001 285.56012 285.56012 28296.169 28296.169 -319.55447 -319.55447 47000 -10467.365 -10467.365 -10542.921 -10542.921 292.4098 292.4098 28289.648 28289.648 1114.4067 1114.4067 Loop time of 13.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.271 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 | 13.334 | 13.334 | 13.334 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093683 | 0.093683 | 0.093683 | 0.0 | 0.68 Output | 0.00015586 | 0.00015586 | 0.00015586 | 0.0 | 0.00 Modify | 0.34859 | 0.34859 | 0.34859 | 0.0 | 2.52 Other | | 0.06075 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137190.0 ave 137190 max 137190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137190 Ave neighs/atom = 68.595000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.600926160661, Press = 1.30511813842272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10467.365 -10467.365 -10542.921 -10542.921 292.4098 292.4098 28289.648 28289.648 1114.4067 1114.4067 48000 -10467.081 -10467.081 -10543.205 -10543.205 294.60668 294.60668 28298.506 28298.506 719.40043 719.40043 Loop time of 13.8723 on 1 procs for 1000 steps with 2000 atoms Performance: 6.228 ns/day, 3.853 hours/ns, 72.086 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 | 13.368 | 13.368 | 13.368 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094047 | 0.094047 | 0.094047 | 0.0 | 0.68 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.34971 | 0.34971 | 0.34971 | 0.0 | 2.52 Other | | 0.06072 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137616.0 ave 137616 max 137616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137616 Ave neighs/atom = 68.808000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.623102422912, Press = 2.54115076490468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10467.081 -10467.081 -10543.205 -10543.205 294.60668 294.60668 28298.506 28298.506 719.40043 719.40043 49000 -10469.505 -10469.505 -10544.997 -10544.997 292.15881 292.15881 28337.426 28337.426 -1879.0977 -1879.0977 Loop time of 13.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.136 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.359 | 13.359 | 13.359 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093637 | 0.093637 | 0.093637 | 0.0 | 0.68 Output | 0.00015362 | 0.00015362 | 0.00015362 | 0.0 | 0.00 Modify | 0.34949 | 0.34949 | 0.34949 | 0.0 | 2.52 Other | | 0.06037 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137644.0 ave 137644 max 137644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137644 Ave neighs/atom = 68.822000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.646160230791, Press = 0.672031601036673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10469.505 -10469.505 -10544.997 -10544.997 292.15881 292.15881 28337.426 28337.426 -1879.0977 -1879.0977 50000 -10466.591 -10466.591 -10541.479 -10541.479 289.82454 289.82454 28300.616 28300.616 1182.1958 1182.1958 Loop time of 13.8359 on 1 procs for 1000 steps with 2000 atoms Performance: 6.245 ns/day, 3.843 hours/ns, 72.276 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 | 13.333 | 13.333 | 13.333 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094382 | 0.094382 | 0.094382 | 0.0 | 0.68 Output | 0.00019815 | 0.00019815 | 0.00019815 | 0.0 | 0.00 Modify | 0.34825 | 0.34825 | 0.34825 | 0.0 | 2.52 Other | | 0.06017 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137028.0 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 68.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.63265845365, Press = 1.17701769159011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10466.591 -10466.591 -10541.479 -10541.479 289.82454 289.82454 28300.616 28300.616 1182.1958 1182.1958 51000 -10468.412 -10468.412 -10542.672 -10542.672 287.39544 287.39544 28310.582 28310.582 -12.656258 -12.656258 Loop time of 13.8649 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.125 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 | 13.361 | 13.361 | 13.361 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09324 | 0.09324 | 0.09324 | 0.0 | 0.67 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.35008 | 0.35008 | 0.35008 | 0.0 | 2.52 Other | | 0.06082 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137456.0 ave 137456 max 137456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137456 Ave neighs/atom = 68.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.682136716156, Press = 1.8217837036555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10468.412 -10468.412 -10542.672 -10542.672 287.39544 287.39544 28310.582 28310.582 -12.656258 -12.656258 52000 -10465.143 -10465.143 -10543.251 -10543.251 302.28727 302.28727 28327.008 28327.008 -701.9929 -701.9929 Loop time of 13.849 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.207 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093778 | 0.093778 | 0.093778 | 0.0 | 0.68 Output | 0.00019781 | 0.00019781 | 0.00019781 | 0.0 | 0.00 Modify | 0.34984 | 0.34984 | 0.34984 | 0.0 | 2.53 Other | | 0.06097 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137228.0 ave 137228 max 137228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137228 Ave neighs/atom = 68.614000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.688844231467, Press = 0.678602678271126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10465.143 -10465.143 -10543.251 -10543.251 302.28727 302.28727 28327.008 28327.008 -701.9929 -701.9929 53000 -10468.416 -10468.416 -10543.847 -10543.847 291.92375 291.92375 28302.514 28302.514 584.01194 584.01194 Loop time of 13.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.220 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 | 13.34 | 13.34 | 13.34 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094091 | 0.094091 | 0.094091 | 0.0 | 0.68 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.35052 | 0.35052 | 0.35052 | 0.0 | 2.53 Other | | 0.06133 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137126.0 ave 137126 max 137126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137126 Ave neighs/atom = 68.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.643750080916, Press = 1.25548644161807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10468.416 -10468.416 -10543.847 -10543.847 291.92375 291.92375 28302.514 28302.514 584.01194 584.01194 54000 -10471.016 -10471.016 -10544.26 -10544.26 283.46223 283.46223 28289.613 28289.613 665.39698 665.39698 Loop time of 13.8519 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.192 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 | 13.347 | 13.347 | 13.347 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.67 Output | 0.00015849 | 0.00015849 | 0.00015849 | 0.0 | 0.00 Modify | 0.35045 | 0.35045 | 0.35045 | 0.0 | 2.53 Other | | 0.06114 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137136.0 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 68.568000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.61872786091, Press = 1.31743118277396 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10471.016 -10471.016 -10544.26 -10544.26 283.46223 283.46223 28289.613 28289.613 665.39698 665.39698 55000 -10467.072 -10467.072 -10543.194 -10543.194 294.59869 294.59869 28315.984 28315.984 -306.89831 -306.89831 Loop time of 13.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.855 hours/ns, 72.049 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 | 13.376 | 13.376 | 13.376 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093446 | 0.093446 | 0.093446 | 0.0 | 0.67 Output | 0.00019676 | 0.00019676 | 0.00019676 | 0.0 | 0.00 Modify | 0.34894 | 0.34894 | 0.34894 | 0.0 | 2.51 Other | | 0.06074 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137520.0 ave 137520 max 137520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137520 Ave neighs/atom = 68.760000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.556539004582, Press = 1.21782067418806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10467.072 -10467.072 -10543.194 -10543.194 294.59869 294.59869 28315.984 28315.984 -306.89831 -306.89831 56000 -10465.611 -10465.611 -10542.183 -10542.183 296.34186 296.34186 28329.442 28329.442 -805.43444 -805.43444 Loop time of 13.8567 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.167 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 | 13.352 | 13.352 | 13.352 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093543 | 0.093543 | 0.093543 | 0.0 | 0.68 Output | 0.00016265 | 0.00016265 | 0.00016265 | 0.0 | 0.00 Modify | 0.34956 | 0.34956 | 0.34956 | 0.0 | 2.52 Other | | 0.06102 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137244.0 ave 137244 max 137244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137244 Ave neighs/atom = 68.622000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.592470588762, Press = -0.404902667372743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10465.611 -10465.611 -10542.183 -10542.183 296.34186 296.34186 28329.442 28329.442 -805.43444 -805.43444 57000 -10466.536 -10466.536 -10542.814 -10542.814 295.2014 295.2014 28259.362 28259.362 2959.0663 2959.0663 Loop time of 13.8452 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.227 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 | 13.342 | 13.342 | 13.342 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093818 | 0.093818 | 0.093818 | 0.0 | 0.68 Output | 0.00015788 | 0.00015788 | 0.00015788 | 0.0 | 0.00 Modify | 0.3488 | 0.3488 | 0.3488 | 0.0 | 2.52 Other | | 0.06086 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137104.0 ave 137104 max 137104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137104 Ave neighs/atom = 68.552000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.602549704672, Press = 1.3578304901225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10466.536 -10466.536 -10542.814 -10542.814 295.2014 295.2014 28259.362 28259.362 2959.0663 2959.0663 58000 -10468.827 -10468.827 -10544.255 -10544.255 291.9141 291.9141 28314.273 28314.273 -226.5522 -226.5522 Loop time of 13.8932 on 1 procs for 1000 steps with 2000 atoms Performance: 6.219 ns/day, 3.859 hours/ns, 71.978 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 | 13.388 | 13.388 | 13.388 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093733 | 0.093733 | 0.093733 | 0.0 | 0.67 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.35018 | 0.35018 | 0.35018 | 0.0 | 2.52 Other | | 0.06082 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137924.0 ave 137924 max 137924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137924 Ave neighs/atom = 68.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.608947225267, Press = 1.25726355980354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10468.827 -10468.827 -10544.255 -10544.255 291.9141 291.9141 28314.273 28314.273 -226.5522 -226.5522 59000 -10466.64 -10466.64 -10543.504 -10543.504 297.46954 297.46954 28326.271 28326.271 -843.31914 -843.31914 Loop time of 13.8537 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.183 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 | 13.35 | 13.35 | 13.35 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093848 | 0.093848 | 0.093848 | 0.0 | 0.68 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.34907 | 0.34907 | 0.34907 | 0.0 | 2.52 Other | | 0.06071 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137112.0 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.651813780988, Press = 1.04263360627308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10466.64 -10466.64 -10543.504 -10543.504 297.46954 297.46954 28326.271 28326.271 -843.31914 -843.31914 60000 -10469.156 -10469.156 -10545.399 -10545.399 295.07029 295.07029 28287.688 28287.688 687.40365 687.40365 Loop time of 13.8617 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.850 hours/ns, 72.141 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 | 13.358 | 13.358 | 13.358 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093958 | 0.093958 | 0.093958 | 0.0 | 0.68 Output | 0.00015555 | 0.00015555 | 0.00015555 | 0.0 | 0.00 Modify | 0.34929 | 0.34929 | 0.34929 | 0.0 | 2.52 Other | | 0.06069 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137110.0 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 68.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.641275448996, Press = 0.216865039478091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10469.156 -10469.156 -10545.399 -10545.399 295.07029 295.07029 28287.688 28287.688 687.40365 687.40365 61000 -10471.848 -10471.848 -10547.499 -10547.499 292.77912 292.77912 28247.513 28247.513 2358.0424 2358.0424 Loop time of 13.9207 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.867 hours/ns, 71.835 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 | 13.414 | 13.414 | 13.414 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0942 | 0.0942 | 0.0942 | 0.0 | 0.68 Output | 0.00015668 | 0.00015668 | 0.00015668 | 0.0 | 0.00 Modify | 0.35157 | 0.35157 | 0.35157 | 0.0 | 2.53 Other | | 0.06083 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137366.0 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 68.683000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.615481643321, Press = 2.18297005414577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10471.848 -10471.848 -10547.499 -10547.499 292.77912 292.77912 28247.513 28247.513 2358.0424 2358.0424 62000 -10470.188 -10470.188 -10545.033 -10545.033 289.65974 289.65974 28346.259 28346.259 -2291.8051 -2291.8051 Loop time of 17.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 4.908 ns/day, 4.890 hours/ns, 56.806 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 | 16.975 | 16.975 | 16.975 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 0.64 Output | 0.00019038 | 0.00019038 | 0.00019038 | 0.0 | 0.00 Modify | 0.45046 | 0.45046 | 0.45046 | 0.0 | 2.56 Other | | 0.06522 | | | 0.37 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137568.0 ave 137568 max 137568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137568 Ave neighs/atom = 68.784000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.575854423106, Press = 1.31652198422421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10470.188 -10470.188 -10545.033 -10545.033 289.65974 289.65974 28346.259 28346.259 -2291.8051 -2291.8051 63000 -10465.596 -10465.596 -10543.601 -10543.601 301.88853 301.88853 28321.513 28321.513 -467.6679 -467.6679 Loop time of 17.4556 on 1 procs for 1000 steps with 2000 atoms Performance: 4.950 ns/day, 4.849 hours/ns, 57.288 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 | 16.824 | 16.824 | 16.824 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.64 Output | 0.00019317 | 0.00019317 | 0.00019317 | 0.0 | 0.00 Modify | 0.45363 | 0.45363 | 0.45363 | 0.0 | 2.60 Other | | 0.06528 | | | 0.37 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136638.0 ave 136638 max 136638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136638 Ave neighs/atom = 68.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.599231439943, Press = 0.00518719351141663 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10465.596 -10465.596 -10543.601 -10543.601 301.88853 301.88853 28321.513 28321.513 -467.6679 -467.6679 64000 -10469.881 -10469.881 -10544.523 -10544.523 288.86952 288.86952 28274.264 28274.264 1721.3295 1721.3295 Loop time of 13.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 6.238 ns/day, 3.847 hours/ns, 72.202 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 | 13.344 | 13.344 | 13.344 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094183 | 0.094183 | 0.094183 | 0.0 | 0.68 Output | 0.00015539 | 0.00015539 | 0.00015539 | 0.0 | 0.00 Modify | 0.35096 | 0.35096 | 0.35096 | 0.0 | 2.53 Other | | 0.06088 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137298.0 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.609469600159, Press = 1.21145401900477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10469.881 -10469.881 -10544.523 -10544.523 288.86952 288.86952 28274.264 28274.264 1721.3295 1721.3295 65000 -10464.532 -10464.532 -10542.971 -10542.971 303.56439 303.56439 28339.805 28339.805 -1247.1696 -1247.1696 Loop time of 13.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.012 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 | 13.381 | 13.381 | 13.381 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093355 | 0.093355 | 0.093355 | 0.0 | 0.67 Output | 0.00015596 | 0.00015596 | 0.00015596 | 0.0 | 0.00 Modify | 0.35145 | 0.35145 | 0.35145 | 0.0 | 2.53 Other | | 0.06077 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137554.0 ave 137554 max 137554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137554 Ave neighs/atom = 68.777000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.64661624825, Press = 0.941600892352304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10464.532 -10464.532 -10542.971 -10542.971 303.56439 303.56439 28339.805 28339.805 -1247.1696 -1247.1696 66000 -10468.158 -10468.158 -10543.841 -10543.841 292.90201 292.90201 28304.954 28304.954 564.43632 564.43632 Loop time of 13.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.271 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 | 13.332 | 13.332 | 13.332 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094247 | 0.094247 | 0.094247 | 0.0 | 0.68 Output | 0.00015562 | 0.00015562 | 0.00015562 | 0.0 | 0.00 Modify | 0.34982 | 0.34982 | 0.34982 | 0.0 | 2.53 Other | | 0.06057 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137090.0 ave 137090 max 137090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137090 Ave neighs/atom = 68.545000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.654534179732, Press = 0.58880655384049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10468.158 -10468.158 -10543.841 -10543.841 292.90201 292.90201 28304.954 28304.954 564.43632 564.43632 67000 -10468.691 -10468.691 -10543.361 -10543.361 288.97973 288.97973 28305.319 28305.319 101.85597 101.85597 Loop time of 13.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 6.228 ns/day, 3.854 hours/ns, 72.083 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 | 13.368 | 13.368 | 13.368 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093999 | 0.093999 | 0.093999 | 0.0 | 0.68 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.35043 | 0.35043 | 0.35043 | 0.0 | 2.53 Other | | 0.06053 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137522.0 ave 137522 max 137522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137522 Ave neighs/atom = 68.761000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.650729386214, Press = 1.02186050860604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10468.691 -10468.691 -10543.361 -10543.361 288.97973 288.97973 28305.319 28305.319 101.85597 101.85597 68000 -10465.988 -10465.988 -10542.381 -10542.381 295.64651 295.64651 28353.136 28353.136 -2122.8018 -2122.8018 Loop time of 13.851 on 1 procs for 1000 steps with 2000 atoms Performance: 6.238 ns/day, 3.847 hours/ns, 72.197 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 | 13.346 | 13.346 | 13.346 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094158 | 0.094158 | 0.094158 | 0.0 | 0.68 Output | 0.00015638 | 0.00015638 | 0.00015638 | 0.0 | 0.00 Modify | 0.3498 | 0.3498 | 0.3498 | 0.0 | 2.53 Other | | 0.0604 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137460.0 ave 137460 max 137460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137460 Ave neighs/atom = 68.730000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.636698671205, Press = 0.334228582496181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10465.988 -10465.988 -10542.381 -10542.381 295.64651 295.64651 28353.136 28353.136 -2122.8018 -2122.8018 69000 -10472.247 -10472.247 -10545.823 -10545.823 284.74496 284.74496 28263.093 28263.093 1866.6872 1866.6872 Loop time of 13.8592 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.154 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 | 13.354 | 13.354 | 13.354 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093654 | 0.093654 | 0.093654 | 0.0 | 0.68 Output | 0.00015606 | 0.00015606 | 0.00015606 | 0.0 | 0.00 Modify | 0.35002 | 0.35002 | 0.35002 | 0.0 | 2.53 Other | | 0.06127 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137080.0 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 68.540000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.612387293277, Press = 0.408478213799343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10472.247 -10472.247 -10545.823 -10545.823 284.74496 284.74496 28263.093 28263.093 1866.6872 1866.6872 70000 -10467.31 -10467.31 -10543.449 -10543.449 294.66444 294.66444 28293.09 28293.09 898.59373 898.59373 Loop time of 13.8687 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.105 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 | 13.363 | 13.363 | 13.363 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094468 | 0.094468 | 0.094468 | 0.0 | 0.68 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.34993 | 0.34993 | 0.34993 | 0.0 | 2.52 Other | | 0.06081 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137786.0 ave 137786 max 137786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137786 Ave neighs/atom = 68.893000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.594703691946, Press = 1.94450000785073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10467.31 -10467.31 -10543.449 -10543.449 294.66444 294.66444 28293.09 28293.09 898.59373 898.59373 71000 -10464.41 -10464.41 -10543.346 -10543.346 305.48977 305.48977 28356.573 28356.573 -2566.9651 -2566.9651 Loop time of 13.8714 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.091 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 | 13.366 | 13.366 | 13.366 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09398 | 0.09398 | 0.09398 | 0.0 | 0.68 Output | 0.00015458 | 0.00015458 | 0.00015458 | 0.0 | 0.00 Modify | 0.35035 | 0.35035 | 0.35035 | 0.0 | 2.53 Other | | 0.0607 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137484.0 ave 137484 max 137484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137484 Ave neighs/atom = 68.742000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.603515761361, Press = 0.910438554663863 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10464.41 -10464.41 -10543.346 -10543.346 305.48977 305.48977 28356.573 28356.573 -2566.9651 -2566.9651 72000 -10470.068 -10470.068 -10545.222 -10545.222 290.85611 290.85611 28288.823 28288.823 784.63091 784.63091 Loop time of 13.8682 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.107 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 | 13.364 | 13.364 | 13.364 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094285 | 0.094285 | 0.094285 | 0.0 | 0.68 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.34971 | 0.34971 | 0.34971 | 0.0 | 2.52 Other | | 0.06029 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136846.0 ave 136846 max 136846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136846 Ave neighs/atom = 68.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.629694034603, Press = 0.631101911985702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10470.068 -10470.068 -10545.222 -10545.222 290.85611 290.85611 28288.823 28288.823 784.63091 784.63091 73000 -10469.597 -10469.597 -10544.212 -10544.212 288.76786 288.76786 28299.288 28299.288 404.0581 404.0581 Loop time of 13.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 6.241 ns/day, 3.846 hours/ns, 72.233 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 | 13.339 | 13.339 | 13.339 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094121 | 0.094121 | 0.094121 | 0.0 | 0.68 Output | 0.00015631 | 0.00015631 | 0.00015631 | 0.0 | 0.00 Modify | 0.34986 | 0.34986 | 0.34986 | 0.0 | 2.53 Other | | 0.06064 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137302.0 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.614267782049, Press = 0.785859602287141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10469.597 -10469.597 -10544.212 -10544.212 288.76786 288.76786 28299.288 28299.288 404.0581 404.0581 74000 -10467.158 -10467.158 -10544.089 -10544.089 297.72996 297.72996 28291.539 28291.539 694.55101 694.55101 Loop time of 13.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.164 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 | 13.352 | 13.352 | 13.352 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0946 | 0.0946 | 0.0946 | 0.0 | 0.68 Output | 0.00015519 | 0.00015519 | 0.00015519 | 0.0 | 0.00 Modify | 0.35001 | 0.35001 | 0.35001 | 0.0 | 2.53 Other | | 0.06044 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137332.0 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.569867134537, Press = 0.813758327489508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10467.158 -10467.158 -10544.089 -10544.089 297.72996 297.72996 28291.539 28291.539 694.55101 694.55101 75000 -10470.78 -10470.78 -10545.297 -10545.297 288.38534 288.38534 28323.717 28323.717 -1122.2935 -1122.2935 Loop time of 13.8739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.228 ns/day, 3.854 hours/ns, 72.078 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 | 13.369 | 13.369 | 13.369 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093745 | 0.093745 | 0.093745 | 0.0 | 0.68 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.35025 | 0.35025 | 0.35025 | 0.0 | 2.52 Other | | 0.06081 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137602.0 ave 137602 max 137602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137602 Ave neighs/atom = 68.801000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.541828190664, Press = 0.5055925479764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10470.78 -10470.78 -10545.297 -10545.297 288.38534 288.38534 28323.717 28323.717 -1122.2935 -1122.2935 76000 -10467.954 -10467.954 -10545.762 -10545.762 301.12353 301.12353 28291.307 28291.307 567.23792 567.23792 Loop time of 13.8433 on 1 procs for 1000 steps with 2000 atoms Performance: 6.241 ns/day, 3.845 hours/ns, 72.237 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 | 13.339 | 13.339 | 13.339 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09361 | 0.09361 | 0.09361 | 0.0 | 0.68 Output | 0.00015645 | 0.00015645 | 0.00015645 | 0.0 | 0.00 Modify | 0.34987 | 0.34987 | 0.34987 | 0.0 | 2.53 Other | | 0.06065 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137020.0 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 68.510000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.551055565816, Press = 0.652840288340935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10467.954 -10467.954 -10545.762 -10545.762 301.12353 301.12353 28291.307 28291.307 567.23792 567.23792 77000 -10466.597 -10466.597 -10542.198 -10542.198 292.58596 292.58596 28329.528 28329.528 -648.27873 -648.27873 Loop time of 13.8423 on 1 procs for 1000 steps with 2000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.243 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 | 13.337 | 13.337 | 13.337 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09394 | 0.09394 | 0.09394 | 0.0 | 0.68 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.35007 | 0.35007 | 0.35007 | 0.0 | 2.53 Other | | 0.06083 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137104.0 ave 137104 max 137104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137104 Ave neighs/atom = 68.552000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564313306951, Press = 1.13500680358061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10466.597 -10466.597 -10542.198 -10542.198 292.58596 292.58596 28329.528 28329.528 -648.27873 -648.27873 78000 -10469.477 -10469.477 -10545.944 -10545.944 295.93331 295.93331 28350.175 28350.175 -2656.427 -2656.427 Loop time of 13.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.848 hours/ns, 72.179 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 | 13.35 | 13.35 | 13.35 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094019 | 0.094019 | 0.094019 | 0.0 | 0.68 Output | 0.00015489 | 0.00015489 | 0.00015489 | 0.0 | 0.00 Modify | 0.35022 | 0.35022 | 0.35022 | 0.0 | 2.53 Other | | 0.06029 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137300.0 ave 137300 max 137300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137300 Ave neighs/atom = 68.650000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.562972552104, Press = 0.166085732630003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10469.477 -10469.477 -10545.944 -10545.944 295.93331 295.93331 28350.175 28350.175 -2656.427 -2656.427 79000 -10467.948 -10467.948 -10543.514 -10543.514 292.44823 292.44823 28265.117 28265.117 2315.1894 2315.1894 Loop time of 13.8603 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.148 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 | 13.355 | 13.355 | 13.355 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093956 | 0.093956 | 0.093956 | 0.0 | 0.68 Output | 0.00015661 | 0.00015661 | 0.00015661 | 0.0 | 0.00 Modify | 0.35046 | 0.35046 | 0.35046 | 0.0 | 2.53 Other | | 0.0605 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136710.0 ave 136710 max 136710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136710 Ave neighs/atom = 68.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.542973047338, Press = 0.00635778154039841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10467.948 -10467.948 -10543.514 -10543.514 292.44823 292.44823 28265.117 28265.117 2315.1894 2315.1894 80000 -10467.875 -10467.875 -10543.752 -10543.752 293.6487 293.6487 28306.028 28306.028 215.91821 215.91821 Loop time of 13.9034 on 1 procs for 1000 steps with 2000 atoms Performance: 6.214 ns/day, 3.862 hours/ns, 71.925 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 | 13.398 | 13.398 | 13.398 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093913 | 0.093913 | 0.093913 | 0.0 | 0.68 Output | 0.00019162 | 0.00019162 | 0.00019162 | 0.0 | 0.00 Modify | 0.35101 | 0.35101 | 0.35101 | 0.0 | 2.52 Other | | 0.06046 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137844.0 ave 137844 max 137844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137844 Ave neighs/atom = 68.922000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.499203169863, Press = 1.38618799235366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10467.875 -10467.875 -10543.752 -10543.752 293.6487 293.6487 28306.028 28306.028 215.91821 215.91821 81000 -10469.993 -10469.993 -10544.317 -10544.317 287.64394 287.64394 28318.441 28318.441 -515.30205 -515.30205 Loop time of 13.841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.249 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 | 13.337 | 13.337 | 13.337 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093395 | 0.093395 | 0.093395 | 0.0 | 0.67 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.34944 | 0.34944 | 0.34944 | 0.0 | 2.52 Other | | 0.06052 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137414.0 ave 137414 max 137414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137414 Ave neighs/atom = 68.707000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.492207458655, Press = 0.324766379068514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10469.993 -10469.993 -10544.317 -10544.317 287.64394 287.64394 28318.441 28318.441 -515.30205 -515.30205 82000 -10465.403 -10465.403 -10543.064 -10543.064 300.55335 300.55335 28307.902 28307.902 367.80898 367.80898 Loop time of 13.841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.249 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 | 13.336 | 13.336 | 13.336 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094087 | 0.094087 | 0.094087 | 0.0 | 0.68 Output | 0.00015479 | 0.00015479 | 0.00015479 | 0.0 | 0.00 Modify | 0.34997 | 0.34997 | 0.34997 | 0.0 | 2.53 Other | | 0.06087 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137084.0 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.525203412943, Press = 0.354671906714269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10465.403 -10465.403 -10543.064 -10543.064 300.55335 300.55335 28307.902 28307.902 367.80898 367.80898 83000 -10468.438 -10468.438 -10543.39 -10543.39 290.07022 290.07022 28306.766 28306.766 224.78018 224.78018 Loop time of 13.8201 on 1 procs for 1000 steps with 2000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.358 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 | 13.319 | 13.319 | 13.319 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093402 | 0.093402 | 0.093402 | 0.0 | 0.68 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.34744 | 0.34744 | 0.34744 | 0.0 | 2.51 Other | | 0.0606 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137214.0 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 68.607000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.534998655372, Press = 0.887541448875785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10468.438 -10468.438 -10543.39 -10543.39 290.07022 290.07022 28306.766 28306.766 224.78018 224.78018 84000 -10466.647 -10466.647 -10543.839 -10543.839 298.74171 298.74171 28338.101 28338.101 -1550.4635 -1550.4635 Loop time of 13.8632 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.133 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 | 13.358 | 13.358 | 13.358 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094118 | 0.094118 | 0.094118 | 0.0 | 0.68 Output | 0.00020847 | 0.00020847 | 0.00020847 | 0.0 | 0.00 Modify | 0.3508 | 0.3508 | 0.3508 | 0.0 | 2.53 Other | | 0.06045 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137360.0 ave 137360 max 137360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137360 Ave neighs/atom = 68.680000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.571454793502, Press = 0.766153351385366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10466.647 -10466.647 -10543.839 -10543.839 298.74171 298.74171 28338.101 28338.101 -1550.4635 -1550.4635 85000 -10466.012 -10466.012 -10542.922 -10542.922 297.65149 297.65149 28315.713 28315.713 -108.17906 -108.17906 Loop time of 13.8509 on 1 procs for 1000 steps with 2000 atoms Performance: 6.238 ns/day, 3.847 hours/ns, 72.197 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 | 13.346 | 13.346 | 13.346 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09393 | 0.09393 | 0.09393 | 0.0 | 0.68 Output | 0.00015438 | 0.00015438 | 0.00015438 | 0.0 | 0.00 Modify | 0.34949 | 0.34949 | 0.34949 | 0.0 | 2.52 Other | | 0.06115 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137002.0 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 68.501000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.574733542652, Press = -0.187382443233689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10466.012 -10466.012 -10542.922 -10542.922 297.65149 297.65149 28315.713 28315.713 -108.17906 -108.17906 86000 -10471.269 -10471.269 -10546.012 -10546.012 289.26215 289.26215 28272.375 28272.375 1488.6045 1488.6045 Loop time of 13.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.193 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 | 13.348 | 13.348 | 13.348 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093032 | 0.093032 | 0.093032 | 0.0 | 0.67 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.34987 | 0.34987 | 0.34987 | 0.0 | 2.53 Other | | 0.06092 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137292.0 ave 137292 max 137292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137292 Ave neighs/atom = 68.646000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.566226125546, Press = 1.20074921140604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10471.269 -10471.269 -10546.012 -10546.012 289.26215 289.26215 28272.375 28272.375 1488.6045 1488.6045 87000 -10468.375 -10468.375 -10543.776 -10543.776 291.80934 291.80934 28335.173 28335.173 -1470.6272 -1470.6272 Loop time of 13.8951 on 1 procs for 1000 steps with 2000 atoms Performance: 6.218 ns/day, 3.860 hours/ns, 71.968 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 | 13.39 | 13.39 | 13.39 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093996 | 0.093996 | 0.093996 | 0.0 | 0.68 Output | 0.00019432 | 0.00019432 | 0.00019432 | 0.0 | 0.00 Modify | 0.35061 | 0.35061 | 0.35061 | 0.0 | 2.52 Other | | 0.06071 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137392.0 ave 137392 max 137392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137392 Ave neighs/atom = 68.696000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.549202851756, Press = 0.621996942822121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10468.375 -10468.375 -10543.776 -10543.776 291.80934 291.80934 28335.173 28335.173 -1470.6272 -1470.6272 88000 -10468.167 -10468.167 -10543.788 -10543.788 292.66057 292.66057 28297.16 28297.16 659.89556 659.89556 Loop time of 13.8567 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.168 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 | 13.352 | 13.352 | 13.352 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094154 | 0.094154 | 0.094154 | 0.0 | 0.68 Output | 0.00020272 | 0.00020272 | 0.00020272 | 0.0 | 0.00 Modify | 0.34979 | 0.34979 | 0.34979 | 0.0 | 2.52 Other | | 0.0604 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136866.0 ave 136866 max 136866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136866 Ave neighs/atom = 68.433000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508965080239, Press = -0.387833881806195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10468.167 -10468.167 -10543.788 -10543.788 292.66057 292.66057 28297.16 28297.16 659.89556 659.89556 89000 -10470.312 -10470.312 -10546.744 -10546.744 295.80233 295.80233 28234.971 28234.971 3424.4595 3424.4595 Loop time of 14.0486 on 1 procs for 1000 steps with 2000 atoms Performance: 6.150 ns/day, 3.902 hours/ns, 71.182 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 | 13.537 | 13.537 | 13.537 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095298 | 0.095298 | 0.095298 | 0.0 | 0.68 Output | 0.00015591 | 0.00015591 | 0.00015591 | 0.0 | 0.00 Modify | 0.3546 | 0.3546 | 0.3546 | 0.0 | 2.52 Other | | 0.06116 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137472.0 ave 137472 max 137472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137472 Ave neighs/atom = 68.736000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.506803540174, Press = 0.898016713841052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10470.312 -10470.312 -10546.744 -10546.744 295.80233 295.80233 28234.971 28234.971 3424.4595 3424.4595 90000 -10468.288 -10468.288 -10543.414 -10543.414 290.74588 290.74588 28313.242 28313.242 64.613217 64.613217 Loop time of 13.8671 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.113 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094225 | 0.094225 | 0.094225 | 0.0 | 0.68 Output | 0.00015555 | 0.00015555 | 0.00015555 | 0.0 | 0.00 Modify | 0.34956 | 0.34956 | 0.34956 | 0.0 | 2.52 Other | | 0.06057 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137860.0 ave 137860 max 137860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137860 Ave neighs/atom = 68.930000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.49131840732, Press = 0.786662288018093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10468.288 -10468.288 -10543.414 -10543.414 290.74588 290.74588 28313.242 28313.242 64.613217 64.613217 91000 -10468.848 -10468.848 -10543.32 -10543.32 288.21532 288.21532 28332.934 28332.934 -1040.5507 -1040.5507 Loop time of 13.8661 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.118 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 | 13.361 | 13.361 | 13.361 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093773 | 0.093773 | 0.093773 | 0.0 | 0.68 Output | 0.00015611 | 0.00015611 | 0.00015611 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 2.53 Other | | 0.06116 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137188.0 ave 137188 max 137188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137188 Ave neighs/atom = 68.594000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.517626144926, Press = 0.137687535462079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10468.848 -10468.848 -10543.32 -10543.32 288.21532 288.21532 28332.934 28332.934 -1040.5507 -1040.5507 92000 -10467.096 -10467.096 -10543.446 -10543.446 295.48133 295.48133 28283.711 28283.711 1393.0922 1393.0922 Loop time of 13.8559 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.171 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 | 13.351 | 13.351 | 13.351 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094163 | 0.094163 | 0.094163 | 0.0 | 0.68 Output | 0.00015481 | 0.00015481 | 0.00015481 | 0.0 | 0.00 Modify | 0.35055 | 0.35055 | 0.35055 | 0.0 | 2.53 Other | | 0.06055 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137034.0 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 68.517000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.526303732978, Press = 0.357252935700416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10467.096 -10467.096 -10543.446 -10543.446 295.48133 295.48133 28283.711 28283.711 1393.0922 1393.0922 93000 -10471.64 -10471.64 -10545.609 -10545.609 286.26665 286.26665 28291.107 28291.107 562.66487 562.66487 Loop time of 13.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.022 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 | 13.379 | 13.379 | 13.379 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09377 | 0.09377 | 0.09377 | 0.0 | 0.68 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.35071 | 0.35071 | 0.35071 | 0.0 | 2.53 Other | | 0.0609 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137542.0 ave 137542 max 137542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137542 Ave neighs/atom = 68.771000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.51907878806, Press = 1.12177605537401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10471.64 -10471.64 -10545.609 -10545.609 286.26665 286.26665 28291.107 28291.107 562.66487 562.66487 94000 -10468.004 -10468.004 -10543.747 -10543.747 293.13184 293.13184 28356.517 28356.517 -2437.8049 -2437.8049 Loop time of 13.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.855 hours/ns, 72.050 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.373 | 13.373 | 13.373 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094376 | 0.094376 | 0.094376 | 0.0 | 0.68 Output | 0.00015527 | 0.00015527 | 0.00015527 | 0.0 | 0.00 Modify | 0.35106 | 0.35106 | 0.35106 | 0.0 | 2.53 Other | | 0.0611 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137258.0 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 68.629000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.500152305629, Press = 0.729305542135925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10468.004 -10468.004 -10543.747 -10543.747 293.13184 293.13184 28356.517 28356.517 -2437.8049 -2437.8049 95000 -10468.408 -10468.408 -10545.684 -10545.684 299.0636 299.0636 28322.079 28322.079 -1173.4946 -1173.4946 Loop time of 13.856 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.171 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 | 13.35 | 13.35 | 13.35 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093494 | 0.093494 | 0.093494 | 0.0 | 0.67 Output | 0.00015591 | 0.00015591 | 0.00015591 | 0.0 | 0.00 Modify | 0.35094 | 0.35094 | 0.35094 | 0.0 | 2.53 Other | | 0.06096 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136904.0 ave 136904 max 136904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136904 Ave neighs/atom = 68.452000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475021597353, Press = -0.168269907342319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10468.408 -10468.408 -10545.684 -10545.684 299.0636 299.0636 28322.079 28322.079 -1173.4946 -1173.4946 96000 -10468.883 -10468.883 -10544.86 -10544.86 294.03868 294.03868 28272.49 28272.49 1849.0446 1849.0446 Loop time of 13.8468 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.219 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 | 13.342 | 13.342 | 13.342 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093438 | 0.093438 | 0.093438 | 0.0 | 0.67 Output | 0.00015539 | 0.00015539 | 0.00015539 | 0.0 | 0.00 Modify | 0.35018 | 0.35018 | 0.35018 | 0.0 | 2.53 Other | | 0.06087 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136912.0 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463572084288, Press = 0.551042046483505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10468.883 -10468.883 -10544.86 -10544.86 294.03868 294.03868 28272.49 28272.49 1849.0446 1849.0446 97000 -10469.008 -10469.008 -10543.963 -10543.963 290.08294 290.08294 28320.174 28320.174 -655.18123 -655.18123 Loop time of 13.8745 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.075 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 | 13.369 | 13.369 | 13.369 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094051 | 0.094051 | 0.094051 | 0.0 | 0.68 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.35031 | 0.35031 | 0.35031 | 0.0 | 2.52 Other | | 0.06081 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137388.0 ave 137388 max 137388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137388 Ave neighs/atom = 68.694000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428429924552, Press = 0.894435301874089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10469.008 -10469.008 -10543.963 -10543.963 290.08294 290.08294 28320.174 28320.174 -655.18123 -655.18123 98000 -10470.554 -10470.554 -10546.117 -10546.117 292.43854 292.43854 28329.639 28329.639 -1649.8848 -1649.8848 Loop time of 13.8792 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.855 hours/ns, 72.050 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 | 13.374 | 13.374 | 13.374 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09422 | 0.09422 | 0.09422 | 0.0 | 0.68 Output | 0.00015519 | 0.00015519 | 0.00015519 | 0.0 | 0.00 Modify | 0.35077 | 0.35077 | 0.35077 | 0.0 | 2.53 Other | | 0.06036 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137240.0 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.620000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414874255798, Press = 0.0529070622457958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10470.554 -10470.554 -10546.117 -10546.117 292.43854 292.43854 28329.639 28329.639 -1649.8848 -1649.8848 99000 -10467.684 -10467.684 -10544.244 -10544.244 296.2941 296.2941 28263.65 28263.65 2352.1031 2352.1031 Loop time of 13.8535 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.184 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 | 13.347 | 13.347 | 13.347 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093863 | 0.093863 | 0.093863 | 0.0 | 0.68 Output | 0.00019628 | 0.00019628 | 0.00019628 | 0.0 | 0.00 Modify | 0.35069 | 0.35069 | 0.35069 | 0.0 | 2.53 Other | | 0.06135 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136858.0 ave 136858 max 136858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136858 Ave neighs/atom = 68.429000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384302180933, Press = 0.309575424321806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10467.684 -10467.684 -10544.244 -10544.244 296.2941 296.2941 28263.65 28263.65 2352.1031 2352.1031 100000 -10470.604 -10470.604 -10547.078 -10547.078 295.96073 295.96073 28299.672 28299.672 -96.19756 -96.19756 Loop time of 13.8681 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.108 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 | 13.363 | 13.363 | 13.363 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093511 | 0.093511 | 0.093511 | 0.0 | 0.67 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 2.53 Other | | 0.06085 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137692.0 ave 137692 max 137692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137692 Ave neighs/atom = 68.846000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373400067075, Press = 1.35734182680828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10470.604 -10470.604 -10547.078 -10547.078 295.96073 295.96073 28299.672 28299.672 -96.19756 -96.19756 101000 -10467.946 -10467.946 -10544.35 -10544.35 295.68942 295.68942 28356.27 28356.27 -2666.0105 -2666.0105 Loop time of 13.8631 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.134 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 | 13.357 | 13.357 | 13.357 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094157 | 0.094157 | 0.094157 | 0.0 | 0.68 Output | 0.00015796 | 0.00015796 | 0.00015796 | 0.0 | 0.00 Modify | 0.3511 | 0.3511 | 0.3511 | 0.0 | 2.53 Other | | 0.06079 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137028.0 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 68.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361631938351, Press = 0.408055561660679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10467.946 -10467.946 -10544.35 -10544.35 295.68942 295.68942 28356.27 28356.27 -2666.0105 -2666.0105 102000 -10467.998 -10467.998 -10545.07 -10545.07 298.2785 298.2785 28305.826 28305.826 215.77718 215.77718 Loop time of 13.8277 on 1 procs for 1000 steps with 2000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.319 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.322 | 13.322 | 13.322 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09351 | 0.09351 | 0.09351 | 0.0 | 0.68 Output | 0.00020696 | 0.00020696 | 0.00020696 | 0.0 | 0.00 Modify | 0.3503 | 0.3503 | 0.3503 | 0.0 | 2.53 Other | | 0.06119 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136632.0 ave 136632 max 136632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136632 Ave neighs/atom = 68.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367122233713, Press = 0.296823225882435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10467.998 -10467.998 -10545.07 -10545.07 298.2785 298.2785 28305.826 28305.826 215.77718 215.77718 103000 -10468.208 -10468.208 -10543.218 -10543.218 290.29611 290.29611 28295.765 28295.765 964.49731 964.49731 Loop time of 13.8542 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.848 hours/ns, 72.180 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 | 13.349 | 13.349 | 13.349 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093758 | 0.093758 | 0.093758 | 0.0 | 0.68 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.35028 | 0.35028 | 0.35028 | 0.0 | 2.53 Other | | 0.06049 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136928.0 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376219168906, Press = 0.636886733332187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10468.208 -10468.208 -10543.218 -10543.218 290.29611 290.29611 28295.765 28295.765 964.49731 964.49731 104000 -10467.806 -10467.806 -10544.298 -10544.298 296.03045 296.03045 28292.748 28292.748 725.65665 725.65665 Loop time of 13.8776 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.059 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 | 13.373 | 13.373 | 13.373 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.67 Output | 0.00015819 | 0.00015819 | 0.00015819 | 0.0 | 0.00 Modify | 0.35052 | 0.35052 | 0.35052 | 0.0 | 2.53 Other | | 0.06074 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137342.0 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 68.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387865028082, Press = 0.623321121192442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10467.806 -10467.806 -10544.298 -10544.298 296.03045 296.03045 28292.748 28292.748 725.65665 725.65665 105000 -10463.872 -10463.872 -10540.039 -10540.039 294.77652 294.77652 28361.928 28361.928 -2040.2279 -2040.2279 Loop time of 13.8516 on 1 procs for 1000 steps with 2000 atoms Performance: 6.238 ns/day, 3.848 hours/ns, 72.194 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 | 13.347 | 13.347 | 13.347 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094013 | 0.094013 | 0.094013 | 0.0 | 0.68 Output | 0.00015374 | 0.00015374 | 0.00015374 | 0.0 | 0.00 Modify | 0.34973 | 0.34973 | 0.34973 | 0.0 | 2.52 Other | | 0.06083 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137154.0 ave 137154 max 137154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137154 Ave neighs/atom = 68.577000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391363609363, Press = 0.830460553560564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10463.872 -10463.872 -10540.039 -10540.039 294.77652 294.77652 28361.928 28361.928 -2040.2279 -2040.2279 106000 -10468.096 -10468.096 -10541.151 -10541.151 282.72996 282.72996 28300.934 28300.934 995.72404 995.72404 Loop time of 13.849 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.207 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 | 13.343 | 13.343 | 13.343 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094341 | 0.094341 | 0.094341 | 0.0 | 0.68 Output | 0.00020084 | 0.00020084 | 0.00020084 | 0.0 | 0.00 Modify | 0.35052 | 0.35052 | 0.35052 | 0.0 | 2.53 Other | | 0.06102 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137182.0 ave 137182 max 137182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137182 Ave neighs/atom = 68.591000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413213231553, Press = -0.110823320842491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10468.096 -10468.096 -10541.151 -10541.151 282.72996 282.72996 28300.934 28300.934 995.72404 995.72404 107000 -10468.233 -10468.233 -10544.322 -10544.322 294.47356 294.47356 28286.961 28286.961 1169.7122 1169.7122 Loop time of 13.8699 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.099 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 | 13.365 | 13.365 | 13.365 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093787 | 0.093787 | 0.093787 | 0.0 | 0.68 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.34995 | 0.34995 | 0.34995 | 0.0 | 2.52 Other | | 0.06079 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137516.0 ave 137516 max 137516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137516 Ave neighs/atom = 68.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420704670007, Press = 0.742005907075684 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10468.233 -10468.233 -10544.322 -10544.322 294.47356 294.47356 28286.961 28286.961 1169.7122 1169.7122 108000 -10466.265 -10466.265 -10543.153 -10543.153 297.56319 297.56319 28353.972 28353.972 -2159.4808 -2159.4808 Loop time of 13.8779 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.057 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 | 13.372 | 13.372 | 13.372 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094061 | 0.094061 | 0.094061 | 0.0 | 0.68 Output | 0.00015495 | 0.00015495 | 0.00015495 | 0.0 | 0.00 Modify | 0.35065 | 0.35065 | 0.35065 | 0.0 | 2.53 Other | | 0.06074 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137406.0 ave 137406 max 137406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137406 Ave neighs/atom = 68.703000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424096903089, Press = 0.41590520487011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10466.265 -10466.265 -10543.153 -10543.153 297.56319 297.56319 28353.972 28353.972 -2159.4808 -2159.4808 109000 -10471.768 -10471.768 -10545.886 -10545.886 286.84178 286.84178 28311.789 28311.789 -371.32844 -371.32844 Loop time of 13.8567 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.167 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 | 13.351 | 13.351 | 13.351 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094101 | 0.094101 | 0.094101 | 0.0 | 0.68 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.35087 | 0.35087 | 0.35087 | 0.0 | 2.53 Other | | 0.06058 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136948.0 ave 136948 max 136948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136948 Ave neighs/atom = 68.474000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408661969346, Press = 0.211960757039875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10471.768 -10471.768 -10545.886 -10545.886 286.84178 286.84178 28311.789 28311.789 -371.32844 -371.32844 110000 -10467.33 -10467.33 -10542.544 -10542.544 291.08801 291.08801 28277.691 28277.691 1961.207 1961.207 Loop time of 13.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.220 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 | 13.341 | 13.341 | 13.341 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094381 | 0.094381 | 0.094381 | 0.0 | 0.68 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.3508 | 0.3508 | 0.3508 | 0.0 | 2.53 Other | | 0.06026 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136998.0 ave 136998 max 136998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136998 Ave neighs/atom = 68.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39838290963, Press = 0.103722988353531 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10467.33 -10467.33 -10542.544 -10542.544 291.08801 291.08801 28277.691 28277.691 1961.207 1961.207 111000 -10472.712 -10472.712 -10545.752 -10545.752 282.67443 282.67443 28284.617 28284.617 801.86739 801.86739 Loop time of 13.8864 on 1 procs for 1000 steps with 2000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.013 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 | 13.381 | 13.381 | 13.381 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093418 | 0.093418 | 0.093418 | 0.0 | 0.67 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.35024 | 0.35024 | 0.35024 | 0.0 | 2.52 Other | | 0.06126 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137518.0 ave 137518 max 137518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137518 Ave neighs/atom = 68.759000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373077390984, Press = 0.974145041586783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10472.712 -10472.712 -10545.752 -10545.752 282.67443 282.67443 28284.617 28284.617 801.86739 801.86739 112000 -10468.753 -10468.753 -10543.088 -10543.088 287.68619 287.68619 28355.495 28355.495 -2204.2036 -2204.2036 Loop time of 13.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.118 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 | 13.361 | 13.361 | 13.361 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09402 | 0.09402 | 0.09402 | 0.0 | 0.68 Output | 0.00015685 | 0.00015685 | 0.00015685 | 0.0 | 0.00 Modify | 0.35031 | 0.35031 | 0.35031 | 0.0 | 2.53 Other | | 0.06082 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137352.0 ave 137352 max 137352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137352 Ave neighs/atom = 68.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368075469022, Press = 0.0255778275311698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10468.753 -10468.753 -10543.088 -10543.088 287.68619 287.68619 28355.495 28355.495 -2204.2036 -2204.2036 113000 -10463.612 -10463.612 -10540.579 -10540.579 297.87005 297.87005 28283.2 28283.2 2340.1345 2340.1345 Loop time of 13.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.118 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 | 13.361 | 13.361 | 13.361 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09356 | 0.09356 | 0.09356 | 0.0 | 0.67 Output | 0.00015694 | 0.00015694 | 0.00015694 | 0.0 | 0.00 Modify | 0.3504 | 0.3504 | 0.3504 | 0.0 | 2.53 Other | | 0.06078 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136708.0 ave 136708 max 136708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136708 Ave neighs/atom = 68.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379025355167, Press = 0.263263192488418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10463.612 -10463.612 -10540.579 -10540.579 297.87005 297.87005 28283.2 28283.2 2340.1345 2340.1345 114000 -10469.802 -10469.802 -10546.104 -10546.104 295.29433 295.29433 28296.289 28296.289 173.68277 173.68277 Loop time of 13.8895 on 1 procs for 1000 steps with 2000 atoms Performance: 6.221 ns/day, 3.858 hours/ns, 71.997 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 | 13.385 | 13.385 | 13.385 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093307 | 0.093307 | 0.093307 | 0.0 | 0.67 Output | 0.00019256 | 0.00019256 | 0.00019256 | 0.0 | 0.00 Modify | 0.35062 | 0.35062 | 0.35062 | 0.0 | 2.52 Other | | 0.06085 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137790.0 ave 137790 max 137790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137790 Ave neighs/atom = 68.895000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3888586303, Press = 0.861894712616881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10469.802 -10469.802 -10546.104 -10546.104 295.29433 295.29433 28296.289 28296.289 173.68277 173.68277 115000 -10468.564 -10468.564 -10544.284 -10544.284 293.04135 293.04135 28336.577 28336.577 -1362.2912 -1362.2912 Loop time of 13.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.208 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 | 13.344 | 13.344 | 13.344 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094549 | 0.094549 | 0.094549 | 0.0 | 0.68 Output | 0.00015491 | 0.00015491 | 0.00015491 | 0.0 | 0.00 Modify | 0.34951 | 0.34951 | 0.34951 | 0.0 | 2.52 Other | | 0.06033 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136932.0 ave 136932 max 136932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136932 Ave neighs/atom = 68.466000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399611676466, Press = 0.493752797634588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10468.564 -10468.564 -10544.284 -10544.284 293.04135 293.04135 28336.577 28336.577 -1362.2912 -1362.2912 116000 -10468.22 -10468.22 -10543.272 -10543.272 290.45804 290.45804 28303.492 28303.492 143.13368 143.13368 Loop time of 13.8574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.164 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 | 13.353 | 13.353 | 13.353 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093373 | 0.093373 | 0.093373 | 0.0 | 0.67 Output | 0.00015449 | 0.00015449 | 0.00015449 | 0.0 | 0.00 Modify | 0.35017 | 0.35017 | 0.35017 | 0.0 | 2.53 Other | | 0.06086 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136892.0 ave 136892 max 136892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136892 Ave neighs/atom = 68.446000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415036210418, Press = 0.0991170447296423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10468.22 -10468.22 -10543.272 -10543.272 290.45804 290.45804 28303.492 28303.492 143.13368 143.13368 117000 -10463.845 -10463.845 -10542.602 -10542.602 304.80046 304.80046 28298.099 28298.099 831.66159 831.66159 Loop time of 13.8674 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.112 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 | 13.362 | 13.362 | 13.362 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093591 | 0.093591 | 0.093591 | 0.0 | 0.67 Output | 0.00015459 | 0.00015459 | 0.00015459 | 0.0 | 0.00 Modify | 0.3512 | 0.3512 | 0.3512 | 0.0 | 2.53 Other | | 0.06045 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137352.0 ave 137352 max 137352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137352 Ave neighs/atom = 68.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416978474344, Press = 0.732600557054664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10463.845 -10463.845 -10542.602 -10542.602 304.80046 304.80046 28298.099 28298.099 831.66159 831.66159 118000 -10468.161 -10468.161 -10543.63 -10543.63 292.07097 292.07097 28294.088 28294.088 859.92264 859.92264 Loop time of 13.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.089 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 | 13.367 | 13.367 | 13.367 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094038 | 0.094038 | 0.094038 | 0.0 | 0.68 Output | 0.000197 | 0.000197 | 0.000197 | 0.0 | 0.00 Modify | 0.35005 | 0.35005 | 0.35005 | 0.0 | 2.52 Other | | 0.06084 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137684.0 ave 137684 max 137684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137684 Ave neighs/atom = 68.842000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436363106688, Press = 0.170215856162104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10468.161 -10468.161 -10543.63 -10543.63 292.07097 292.07097 28294.088 28294.088 859.92264 859.92264 119000 -10466.189 -10466.189 -10545.598 -10545.598 307.32199 307.32199 28307.223 28307.223 -351.41921 -351.41921 Loop time of 13.8698 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.099 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 | 13.365 | 13.365 | 13.365 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093846 | 0.093846 | 0.093846 | 0.0 | 0.68 Output | 0.00015499 | 0.00015499 | 0.00015499 | 0.0 | 0.00 Modify | 0.35017 | 0.35017 | 0.35017 | 0.0 | 2.52 Other | | 0.0606 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137296.0 ave 137296 max 137296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137296 Ave neighs/atom = 68.648000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421757255197, Press = 0.570744943183377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10466.189 -10466.189 -10545.598 -10545.598 307.32199 307.32199 28307.223 28307.223 -351.41921 -351.41921 120000 -10468.33 -10468.33 -10542.172 -10542.172 285.77836 285.77836 28326.361 28326.361 -746.39246 -746.39246 Loop time of 13.8613 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.850 hours/ns, 72.143 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 | 13.356 | 13.356 | 13.356 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093947 | 0.093947 | 0.093947 | 0.0 | 0.68 Output | 0.00015536 | 0.00015536 | 0.00015536 | 0.0 | 0.00 Modify | 0.35056 | 0.35056 | 0.35056 | 0.0 | 2.53 Other | | 0.06115 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137094.0 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 68.547000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42522448386, Press = 0.423332560064459 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10468.33 -10468.33 -10542.172 -10542.172 285.77836 285.77836 28326.361 28326.361 -746.39246 -746.39246 121000 -10469.567 -10469.567 -10544.579 -10544.579 290.30471 290.30471 28301.096 28301.096 115.47297 115.47297 Loop time of 13.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.149 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 | 13.354 | 13.354 | 13.354 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093748 | 0.093748 | 0.093748 | 0.0 | 0.68 Output | 0.00015588 | 0.00015588 | 0.00015588 | 0.0 | 0.00 Modify | 0.35111 | 0.35111 | 0.35111 | 0.0 | 2.53 Other | | 0.06077 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137324.0 ave 137324 max 137324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137324 Ave neighs/atom = 68.662000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405437928361, Press = 0.0463721266826307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10469.567 -10469.567 -10544.579 -10544.579 290.30471 290.30471 28301.096 28301.096 115.47297 115.47297 122000 -10468.724 -10468.724 -10544.814 -10544.814 294.47563 294.47563 28281.138 28281.138 1253.6724 1253.6724 Loop time of 13.8599 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.150 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 | 13.354 | 13.354 | 13.354 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09411 | 0.09411 | 0.09411 | 0.0 | 0.68 Output | 0.00015595 | 0.00015595 | 0.00015595 | 0.0 | 0.00 Modify | 0.35076 | 0.35076 | 0.35076 | 0.0 | 2.53 Other | | 0.06082 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137332.0 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398310504982, Press = 0.380024525370505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10468.724 -10468.724 -10544.814 -10544.814 294.47563 294.47563 28281.138 28281.138 1253.6724 1253.6724 123000 -10466.779 -10466.779 -10545.277 -10545.277 303.79785 303.79785 28318.647 28318.647 -645.66089 -645.66089 Loop time of 13.8875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.221 ns/day, 3.858 hours/ns, 72.007 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 | 13.382 | 13.382 | 13.382 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093836 | 0.093836 | 0.093836 | 0.0 | 0.68 Output | 0.00015502 | 0.00015502 | 0.00015502 | 0.0 | 0.00 Modify | 0.35108 | 0.35108 | 0.35108 | 0.0 | 2.53 Other | | 0.06085 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137408.0 ave 137408 max 137408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137408 Ave neighs/atom = 68.704000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374327603613, Press = 0.445967689193313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10466.779 -10466.779 -10545.277 -10545.277 303.79785 303.79785 28318.647 28318.647 -645.66089 -645.66089 124000 -10469.639 -10469.639 -10544.946 -10544.946 291.44743 291.44743 28333.846 28333.846 -1725.0652 -1725.0652 Loop time of 13.8452 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.227 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 | 13.34 | 13.34 | 13.34 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094044 | 0.094044 | 0.094044 | 0.0 | 0.68 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.35052 | 0.35052 | 0.35052 | 0.0 | 2.53 Other | | 0.06041 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137092.0 ave 137092 max 137092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137092 Ave neighs/atom = 68.546000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364392661733, Press = 0.195809796145169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10469.639 -10469.639 -10544.946 -10544.946 291.44743 291.44743 28333.846 28333.846 -1725.0652 -1725.0652 125000 -10465.193 -10465.193 -10543.723 -10543.723 303.91912 303.91912 28279.408 28279.408 1689.5517 1689.5517 Loop time of 13.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.211 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 | 13.343 | 13.343 | 13.343 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093714 | 0.093714 | 0.093714 | 0.0 | 0.68 Output | 0.00015542 | 0.00015542 | 0.00015542 | 0.0 | 0.00 Modify | 0.35033 | 0.35033 | 0.35033 | 0.0 | 2.53 Other | | 0.06136 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136894.0 ave 136894 max 136894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136894 Ave neighs/atom = 68.447000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362197268912, Press = 0.0410023057851188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10465.193 -10465.193 -10543.723 -10543.723 303.91912 303.91912 28279.408 28279.408 1689.5517 1689.5517 126000 -10468.464 -10468.464 -10544.981 -10544.981 296.12755 296.12755 28291.851 28291.851 449.10209 449.10209 Loop time of 13.88 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.856 hours/ns, 72.046 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 | 13.375 | 13.375 | 13.375 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094436 | 0.094436 | 0.094436 | 0.0 | 0.68 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.35003 | 0.35003 | 0.35003 | 0.0 | 2.52 Other | | 0.0606 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137552.0 ave 137552 max 137552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137552 Ave neighs/atom = 68.776000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363163430629, Press = 0.763877150058604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10468.464 -10468.464 -10544.981 -10544.981 296.12755 296.12755 28291.851 28291.851 449.10209 449.10209 127000 -10467.817 -10467.817 -10543.735 -10543.735 293.81227 293.81227 28320.987 28320.987 -690.25857 -690.25857 Loop time of 13.869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.103 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 | 13.363 | 13.363 | 13.363 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094184 | 0.094184 | 0.094184 | 0.0 | 0.68 Output | 0.0001559 | 0.0001559 | 0.0001559 | 0.0 | 0.00 Modify | 0.35058 | 0.35058 | 0.35058 | 0.0 | 2.53 Other | | 0.06059 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137462.0 ave 137462 max 137462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137462 Ave neighs/atom = 68.731000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366738682637, Press = 0.336004957524957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10467.817 -10467.817 -10543.735 -10543.735 293.81227 293.81227 28320.987 28320.987 -690.25857 -690.25857 128000 -10466.121 -10466.121 -10541.756 -10541.756 292.71667 292.71667 28282.167 28282.167 2010.0301 2010.0301 Loop time of 13.8479 on 1 procs for 1000 steps with 2000 atoms Performance: 6.239 ns/day, 3.847 hours/ns, 72.213 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 | 13.344 | 13.344 | 13.344 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093718 | 0.093718 | 0.093718 | 0.0 | 0.68 Output | 0.00015594 | 0.00015594 | 0.00015594 | 0.0 | 0.00 Modify | 0.34948 | 0.34948 | 0.34948 | 0.0 | 2.52 Other | | 0.06092 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136956.0 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36324959641, Press = -0.151651278681944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10466.121 -10466.121 -10541.756 -10541.756 292.71667 292.71667 28282.167 28282.167 2010.0301 2010.0301 129000 -10467.335 -10467.335 -10544.213 -10544.213 297.52682 297.52682 28273.419 28273.419 1931.321 1931.321 Loop time of 13.8899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.220 ns/day, 3.858 hours/ns, 71.995 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 | 13.384 | 13.384 | 13.384 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093679 | 0.093679 | 0.093679 | 0.0 | 0.67 Output | 0.00015493 | 0.00015493 | 0.00015493 | 0.0 | 0.00 Modify | 0.35105 | 0.35105 | 0.35105 | 0.0 | 2.53 Other | | 0.06107 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137922.0 ave 137922 max 137922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137922 Ave neighs/atom = 68.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362706781991, Press = 0.820677538141999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10467.335 -10467.335 -10544.213 -10544.213 297.52682 297.52682 28273.419 28273.419 1931.321 1931.321 130000 -10468.66 -10468.66 -10541.926 -10541.926 283.54773 283.54773 28319.265 28319.265 -68.093205 -68.093205 Loop time of 13.8948 on 1 procs for 1000 steps with 2000 atoms Performance: 6.218 ns/day, 3.860 hours/ns, 71.970 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 | 13.388 | 13.388 | 13.388 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094425 | 0.094425 | 0.094425 | 0.0 | 0.68 Output | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.00 Modify | 0.35113 | 0.35113 | 0.35113 | 0.0 | 2.53 Other | | 0.06088 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137460.0 ave 137460 max 137460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137460 Ave neighs/atom = 68.730000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382072985419, Press = 0.314965617592098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10468.66 -10468.66 -10541.926 -10541.926 283.54773 283.54773 28319.265 28319.265 -68.093205 -68.093205 131000 -10469.759 -10469.759 -10546.57 -10546.57 297.26625 297.26625 28309.31 28309.31 -434.80994 -434.80994 Loop time of 13.8641 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.129 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 | 13.359 | 13.359 | 13.359 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093602 | 0.093602 | 0.093602 | 0.0 | 0.68 Output | 0.00015568 | 0.00015568 | 0.00015568 | 0.0 | 0.00 Modify | 0.35046 | 0.35046 | 0.35046 | 0.0 | 2.53 Other | | 0.06052 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137340.0 ave 137340 max 137340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137340 Ave neighs/atom = 68.670000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392238228644, Press = 0.320131360042378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10469.759 -10469.759 -10546.57 -10546.57 297.26625 297.26625 28309.31 28309.31 -434.80994 -434.80994 132000 -10464.83 -10464.83 -10539.563 -10539.563 289.22379 289.22379 28312.706 28312.706 683.04456 683.04456 Loop time of 13.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.178 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 | 13.349 | 13.349 | 13.349 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094288 | 0.094288 | 0.094288 | 0.0 | 0.68 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.35053 | 0.35053 | 0.35053 | 0.0 | 2.53 Other | | 0.0603 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137208.0 ave 137208 max 137208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137208 Ave neighs/atom = 68.604000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404956628313, Press = 0.201232271236835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10464.83 -10464.83 -10539.563 -10539.563 289.22379 289.22379 28312.706 28312.706 683.04456 683.04456 133000 -10469.411 -10469.411 -10545.741 -10545.741 295.40689 295.40689 28268.29 28268.29 1599.6813 1599.6813 Loop time of 13.8645 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.127 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 | 13.36 | 13.36 | 13.36 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093972 | 0.093972 | 0.093972 | 0.0 | 0.68 Output | 0.00015351 | 0.00015351 | 0.00015351 | 0.0 | 0.00 Modify | 0.34954 | 0.34954 | 0.34954 | 0.0 | 2.52 Other | | 0.06109 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137724.0 ave 137724 max 137724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137724 Ave neighs/atom = 68.862000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427053771399, Press = 0.658556594292326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10469.411 -10469.411 -10545.741 -10545.741 295.40689 295.40689 28268.29 28268.29 1599.6813 1599.6813 134000 -10466.315 -10466.315 -10543.219 -10543.219 297.6252 297.6252 28343.107 28343.107 -1833.2768 -1833.2768 Loop time of 13.8694 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.853 hours/ns, 72.101 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 | 13.364 | 13.364 | 13.364 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094256 | 0.094256 | 0.094256 | 0.0 | 0.68 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.35033 | 0.35033 | 0.35033 | 0.0 | 2.53 Other | | 0.06036 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137304.0 ave 137304 max 137304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137304 Ave neighs/atom = 68.652000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428764254667, Press = 0.787705345777369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10466.315 -10466.315 -10543.219 -10543.219 297.6252 297.6252 28343.107 28343.107 -1833.2768 -1833.2768 135000 -10469.529 -10469.529 -10543.886 -10543.886 287.77076 287.77076 28336.465 28336.465 -1704.6879 -1704.6879 Loop time of 13.8582 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.160 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 | 13.353 | 13.353 | 13.353 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094 | 0.094 | 0.094 | 0.0 | 0.68 Output | 0.00015637 | 0.00015637 | 0.00015637 | 0.0 | 0.00 Modify | 0.35081 | 0.35081 | 0.35081 | 0.0 | 2.53 Other | | 0.06051 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136934.0 ave 136934 max 136934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136934 Ave neighs/atom = 68.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440484913455, Press = 0.0540502306734326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10469.529 -10469.529 -10543.886 -10543.886 287.77076 287.77076 28336.465 28336.465 -1704.6879 -1704.6879 136000 -10467.903 -10467.903 -10543.982 -10543.982 294.43268 294.43268 28271.77 28271.77 1866.4523 1866.4523 Loop time of 13.8572 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.165 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 | 13.353 | 13.353 | 13.353 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093717 | 0.093717 | 0.093717 | 0.0 | 0.68 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.34989 | 0.34989 | 0.34989 | 0.0 | 2.52 Other | | 0.06032 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137086.0 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 68.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440163523372, Press = 0.0469223152807218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10467.903 -10467.903 -10543.982 -10543.982 294.43268 294.43268 28271.77 28271.77 1866.4523 1866.4523 137000 -10471.143 -10471.143 -10546.697 -10546.697 292.40188 292.40188 28293.991 28293.991 93.885371 93.885371 Loop time of 13.8869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.010 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 | 13.382 | 13.382 | 13.382 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093536 | 0.093536 | 0.093536 | 0.0 | 0.67 Output | 0.00046866 | 0.00046866 | 0.00046866 | 0.0 | 0.00 Modify | 0.35066 | 0.35066 | 0.35066 | 0.0 | 2.53 Other | | 0.06066 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137698.0 ave 137698 max 137698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137698 Ave neighs/atom = 68.849000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431609104069, Press = 0.504335667993485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10471.143 -10471.143 -10546.697 -10546.697 292.40188 292.40188 28293.991 28293.991 93.885371 93.885371 138000 -10467.442 -10467.442 -10543.001 -10543.001 292.42194 292.42194 28307.981 28307.981 78.306625 78.306625 Loop time of 13.8683 on 1 procs for 1000 steps with 2000 atoms Performance: 6.230 ns/day, 3.852 hours/ns, 72.107 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 | 13.363 | 13.363 | 13.363 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093972 | 0.093972 | 0.093972 | 0.0 | 0.68 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.35006 | 0.35006 | 0.35006 | 0.0 | 2.52 Other | | 0.06097 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137342.0 ave 137342 max 137342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137342 Ave neighs/atom = 68.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410440298751, Press = 0.359923947918553 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10467.442 -10467.442 -10543.001 -10543.001 292.42194 292.42194 28307.981 28307.981 78.306625 78.306625 139000 -10470.529 -10470.529 -10544.957 -10544.957 288.04481 288.04481 28288.853 28288.853 944.35253 944.35253 Loop time of 13.88 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.856 hours/ns, 72.046 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 | 13.374 | 13.374 | 13.374 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094628 | 0.094628 | 0.094628 | 0.0 | 0.68 Output | 0.00015524 | 0.00015524 | 0.00015524 | 0.0 | 0.00 Modify | 0.35058 | 0.35058 | 0.35058 | 0.0 | 2.53 Other | | 0.06057 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137644.0 ave 137644 max 137644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137644 Ave neighs/atom = 68.822000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400106990318, Press = 0.356679106076984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10470.529 -10470.529 -10544.957 -10544.957 288.04481 288.04481 28288.853 28288.853 944.35253 944.35253 140000 -10465.608 -10465.608 -10542.07 -10542.07 295.91469 295.91469 28340.841 28340.841 -1472.6221 -1472.6221 Loop time of 13.8638 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.130 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 | 13.359 | 13.359 | 13.359 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093895 | 0.093895 | 0.093895 | 0.0 | 0.68 Output | 0.00015594 | 0.00015594 | 0.00015594 | 0.0 | 0.00 Modify | 0.34989 | 0.34989 | 0.34989 | 0.0 | 2.52 Other | | 0.06114 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137404.0 ave 137404 max 137404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137404 Ave neighs/atom = 68.702000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387303169515, Press = 0.583163052527069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10465.608 -10465.608 -10542.07 -10542.07 295.91469 295.91469 28340.841 28340.841 -1472.6221 -1472.6221 141000 -10468.066 -10468.066 -10543.046 -10543.046 290.18083 290.18083 28328.432 28328.432 -1078.9868 -1078.9868 Loop time of 13.8704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.096 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 | 13.365 | 13.365 | 13.365 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093981 | 0.093981 | 0.093981 | 0.0 | 0.68 Output | 0.00015415 | 0.00015415 | 0.00015415 | 0.0 | 0.00 Modify | 0.35042 | 0.35042 | 0.35042 | 0.0 | 2.53 Other | | 0.06103 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137236.0 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 68.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382088089641, Press = 0.0762032631037674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10468.066 -10468.066 -10543.046 -10543.046 290.18083 290.18083 28328.432 28328.432 -1078.9868 -1078.9868 142000 -10468.185 -10468.185 -10544.166 -10544.166 294.05078 294.05078 28268.059 28268.059 2108.834 2108.834 Loop time of 13.8615 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.850 hours/ns, 72.142 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 | 13.356 | 13.356 | 13.356 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0941 | 0.0941 | 0.0941 | 0.0 | 0.68 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.34974 | 0.34974 | 0.34974 | 0.0 | 2.52 Other | | 0.06113 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137140.0 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 68.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39086994125, Press = 0.230161631525757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10468.185 -10468.185 -10544.166 -10544.166 294.05078 294.05078 28268.059 28268.059 2108.834 2108.834 143000 -10464.225 -10464.225 -10542.188 -10542.188 301.72473 301.72473 28331.464 28331.464 -894.79711 -894.79711 Loop time of 13.881 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.041 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 | 13.375 | 13.375 | 13.375 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094047 | 0.094047 | 0.094047 | 0.0 | 0.68 Output | 0.00015466 | 0.00015466 | 0.00015466 | 0.0 | 0.00 Modify | 0.35054 | 0.35054 | 0.35054 | 0.0 | 2.53 Other | | 0.06088 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137744.0 ave 137744 max 137744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137744 Ave neighs/atom = 68.872000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402714524093, Press = 0.505259877400347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10464.225 -10464.225 -10542.188 -10542.188 301.72473 301.72473 28331.464 28331.464 -894.79711 -894.79711 144000 -10468.831 -10468.831 -10544.672 -10544.672 293.51139 293.51139 28315.557 28315.557 -577.07816 -577.07816 Loop time of 13.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.011 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 | 13.382 | 13.382 | 13.382 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093218 | 0.093218 | 0.093218 | 0.0 | 0.67 Output | 0.00020262 | 0.00020262 | 0.00020262 | 0.0 | 0.00 Modify | 0.35024 | 0.35024 | 0.35024 | 0.0 | 2.52 Other | | 0.06064 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137236.0 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 68.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413084669822, Press = 0.207102768237556 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10468.831 -10468.831 -10544.672 -10544.672 293.51139 293.51139 28315.557 28315.557 -577.07816 -577.07816 145000 -10468.351 -10468.351 -10543.643 -10543.643 291.38527 291.38527 28278.201 28278.201 1861.8736 1861.8736 Loop time of 13.8559 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.172 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 | 13.35 | 13.35 | 13.35 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094435 | 0.094435 | 0.094435 | 0.0 | 0.68 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.35019 | 0.35019 | 0.35019 | 0.0 | 2.53 Other | | 0.06069 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137122.0 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418470861384, Press = 0.498810933003772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10468.351 -10468.351 -10543.643 -10543.643 291.38527 291.38527 28278.201 28278.201 1861.8736 1861.8736 146000 -10465.168 -10465.168 -10541.939 -10541.939 297.11131 297.11131 28351.758 28351.758 -1950.1613 -1950.1613 Loop time of 13.8757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.068 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 | 13.37 | 13.37 | 13.37 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09421 | 0.09421 | 0.09421 | 0.0 | 0.68 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.35073 | 0.35073 | 0.35073 | 0.0 | 2.53 Other | | 0.06036 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137596.0 ave 137596 max 137596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137596 Ave neighs/atom = 68.798000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430429780497, Press = 0.27195387612696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10465.168 -10465.168 -10541.939 -10541.939 297.11131 297.11131 28351.758 28351.758 -1950.1613 -1950.1613 147000 -10469.982 -10469.982 -10545.746 -10545.746 293.21366 293.21366 28302.077 28302.077 -40.836083 -40.836083 Loop time of 13.8446 on 1 procs for 1000 steps with 2000 atoms Performance: 6.241 ns/day, 3.846 hours/ns, 72.230 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 | 13.34 | 13.34 | 13.34 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093639 | 0.093639 | 0.093639 | 0.0 | 0.68 Output | 0.00015436 | 0.00015436 | 0.00015436 | 0.0 | 0.00 Modify | 0.35022 | 0.35022 | 0.35022 | 0.0 | 2.53 Other | | 0.06082 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136998.0 ave 136998 max 136998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136998 Ave neighs/atom = 68.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430446814088, Press = -0.00409578160433112 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10469.982 -10469.982 -10545.746 -10545.746 293.21366 293.21366 28302.077 28302.077 -40.836083 -40.836083 148000 -10463.317 -10463.317 -10543.006 -10543.006 308.40492 308.40492 28290.235 28290.235 1429.874 1429.874 Loop time of 13.8529 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.187 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 | 13.348 | 13.348 | 13.348 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093818 | 0.093818 | 0.093818 | 0.0 | 0.68 Output | 0.00015568 | 0.00015568 | 0.00015568 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 2.53 Other | | 0.06091 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137258.0 ave 137258 max 137258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137258 Ave neighs/atom = 68.629000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438339117112, Press = 0.465419167146087 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10463.317 -10463.317 -10543.006 -10543.006 308.40492 308.40492 28290.235 28290.235 1429.874 1429.874 149000 -10468.127 -10468.127 -10544.641 -10544.641 296.11805 296.11805 28347.217 28347.217 -2172.0351 -2172.0351 Loop time of 13.8596 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.152 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 | 13.356 | 13.356 | 13.356 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093652 | 0.093652 | 0.093652 | 0.0 | 0.68 Output | 0.00015686 | 0.00015686 | 0.00015686 | 0.0 | 0.00 Modify | 0.34965 | 0.34965 | 0.34965 | 0.0 | 2.52 Other | | 0.06045 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137394.0 ave 137394 max 137394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137394 Ave neighs/atom = 68.697000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44385219357, Press = 0.509493423516516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10468.127 -10468.127 -10544.641 -10544.641 296.11805 296.11805 28347.217 28347.217 -2172.0351 -2172.0351 150000 -10467.478 -10467.478 -10544.667 -10544.667 298.72639 298.72639 28318.04 28318.04 -807.31459 -807.31459 Loop time of 13.8303 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.305 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 | 13.325 | 13.325 | 13.325 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094157 | 0.094157 | 0.094157 | 0.0 | 0.68 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.35042 | 0.35042 | 0.35042 | 0.0 | 2.53 Other | | 0.06079 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136776.0 ave 136776 max 136776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136776 Ave neighs/atom = 68.388000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45016484773, Press = -0.00670104566929223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10467.478 -10467.478 -10544.667 -10544.667 298.72639 298.72639 28318.04 28318.04 -807.31459 -807.31459 151000 -10469.766 -10469.766 -10544.34 -10544.34 288.60579 288.60579 28282.24 28282.24 1159.9408 1159.9408 Loop time of 13.8699 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.099 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 | 13.364 | 13.364 | 13.364 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094228 | 0.094228 | 0.094228 | 0.0 | 0.68 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.35101 | 0.35101 | 0.35101 | 0.0 | 2.53 Other | | 0.06019 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137098.0 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 68.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439434378635, Press = 0.129845237291784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10469.766 -10469.766 -10544.34 -10544.34 288.60579 288.60579 28282.24 28282.24 1159.9408 1159.9408 152000 -10467.305 -10467.305 -10543.358 -10543.358 294.33241 294.33241 28281.416 28281.416 1729.8144 1729.8144 Loop time of 13.8605 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.147 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 | 13.356 | 13.356 | 13.356 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093837 | 0.093837 | 0.093837 | 0.0 | 0.68 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.34901 | 0.34901 | 0.34901 | 0.0 | 2.52 Other | | 0.06138 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137522.0 ave 137522 max 137522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137522 Ave neighs/atom = 68.761000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439505809389, Press = 0.770342539135154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10467.305 -10467.305 -10543.358 -10543.358 294.33241 294.33241 28281.416 28281.416 1729.8144 1729.8144 153000 -10466.78 -10466.78 -10542.297 -10542.297 292.25753 292.25753 28368.768 28368.768 -2866.867 -2866.867 Loop time of 13.6618 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.197 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 | 13.161 | 13.161 | 13.161 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093138 | 0.093138 | 0.093138 | 0.0 | 0.68 Output | 0.00014768 | 0.00014768 | 0.00014768 | 0.0 | 0.00 Modify | 0.34673 | 0.34673 | 0.34673 | 0.0 | 2.54 Other | | 0.06058 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137502.0 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 68.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438193201455, Press = 0.276611118547129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10466.78 -10466.78 -10542.297 -10542.297 292.25753 292.25753 28368.768 28368.768 -2866.867 -2866.867 154000 -10468.371 -10468.371 -10543.71 -10543.71 291.57095 291.57095 28331.566 28331.566 -850.70382 -850.70382 Loop time of 13.1583 on 1 procs for 1000 steps with 2000 atoms Performance: 6.566 ns/day, 3.655 hours/ns, 75.998 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 | 12.675 | 12.675 | 12.675 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090359 | 0.090359 | 0.090359 | 0.0 | 0.69 Output | 0.00014669 | 0.00014669 | 0.00014669 | 0.0 | 0.00 Modify | 0.33381 | 0.33381 | 0.33381 | 0.0 | 2.54 Other | | 0.05895 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136828.0 ave 136828 max 136828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136828 Ave neighs/atom = 68.414000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458281712405, Press = 0.114253187727344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -10468.371 -10468.371 -10543.71 -10543.71 291.57095 291.57095 28331.566 28331.566 -850.70382 -850.70382 155000 -10465.82 -10465.82 -10542.783 -10542.783 297.85419 297.85419 28298.927 28298.927 776.15776 776.15776 Loop time of 13.133 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.144 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.648 | 12.648 | 12.648 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089825 | 0.089825 | 0.089825 | 0.0 | 0.68 Output | 0.00014505 | 0.00014505 | 0.00014505 | 0.0 | 0.00 Modify | 0.33609 | 0.33609 | 0.33609 | 0.0 | 2.56 Other | | 0.05919 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136988.0 ave 136988 max 136988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136988 Ave neighs/atom = 68.494000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455589259764, Press = 0.290222656168091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -10465.82 -10465.82 -10542.783 -10542.783 297.85419 297.85419 28298.927 28298.927 776.15776 776.15776 156000 -10469.798 -10469.798 -10547.309 -10547.309 299.9748 299.9748 28267.883 28267.883 1710.7826 1710.7826 Loop time of 13.1708 on 1 procs for 1000 steps with 2000 atoms Performance: 6.560 ns/day, 3.659 hours/ns, 75.925 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 | 12.686 | 12.686 | 12.686 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089791 | 0.089791 | 0.089791 | 0.0 | 0.68 Output | 0.00014851 | 0.00014851 | 0.00014851 | 0.0 | 0.00 Modify | 0.33554 | 0.33554 | 0.33554 | 0.0 | 2.55 Other | | 0.05944 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137332.0 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436882703844, Press = 0.31207213336617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -10469.798 -10469.798 -10547.309 -10547.309 299.9748 299.9748 28267.883 28267.883 1710.7826 1710.7826 157000 -10467.719 -10467.719 -10543.84 -10543.84 294.59614 294.59614 28319.685 28319.685 -595.51369 -595.51369 Loop time of 13.2336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.529 ns/day, 3.676 hours/ns, 75.565 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 | 12.747 | 12.747 | 12.747 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090768 | 0.090768 | 0.090768 | 0.0 | 0.69 Output | 0.00014607 | 0.00014607 | 0.00014607 | 0.0 | 0.00 Modify | 0.33661 | 0.33661 | 0.33661 | 0.0 | 2.54 Other | | 0.05928 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137442.0 ave 137442 max 137442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137442 Ave neighs/atom = 68.721000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434482140199, Press = 0.74003005108418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -10467.719 -10467.719 -10543.84 -10543.84 294.59614 294.59614 28319.685 28319.685 -595.51369 -595.51369 158000 -10465.464 -10465.464 -10542.132 -10542.132 296.71355 296.71355 28353.09 28353.09 -2120.6488 -2120.6488 Loop time of 13.1825 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.858 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.698 | 12.698 | 12.698 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089251 | 0.089251 | 0.089251 | 0.0 | 0.68 Output | 0.0001496 | 0.0001496 | 0.0001496 | 0.0 | 0.00 Modify | 0.33588 | 0.33588 | 0.33588 | 0.0 | 2.55 Other | | 0.05918 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137062.0 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421095327731, Press = 0.124464444957014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -10465.464 -10465.464 -10542.132 -10542.132 296.71355 296.71355 28353.09 28353.09 -2120.6488 -2120.6488 159000 -10467.442 -10467.442 -10542.533 -10542.533 290.60817 290.60817 28284.673 28284.673 1636.9184 1636.9184 Loop time of 13.4955 on 1 procs for 1000 steps with 2000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.099 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 | 12.999 | 12.999 | 12.999 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092802 | 0.092802 | 0.092802 | 0.0 | 0.69 Output | 0.00018417 | 0.00018417 | 0.00018417 | 0.0 | 0.00 Modify | 0.34332 | 0.34332 | 0.34332 | 0.0 | 2.54 Other | | 0.06013 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136950.0 ave 136950 max 136950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136950 Ave neighs/atom = 68.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420959624909, Press = 0.128334742077261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -10467.442 -10467.442 -10542.533 -10542.533 290.60817 290.60817 28284.673 28284.673 1636.9184 1636.9184 160000 -10469.986 -10469.986 -10545.551 -10545.551 292.44347 292.44347 28285.809 28285.809 533.64508 533.64508 Loop time of 13.2188 on 1 procs for 1000 steps with 2000 atoms Performance: 6.536 ns/day, 3.672 hours/ns, 75.650 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 | 12.733 | 12.733 | 12.733 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090148 | 0.090148 | 0.090148 | 0.0 | 0.68 Output | 0.00014859 | 0.00014859 | 0.00014859 | 0.0 | 0.00 Modify | 0.33576 | 0.33576 | 0.33576 | 0.0 | 2.54 Other | | 0.05995 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137692.0 ave 137692 max 137692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137692 Ave neighs/atom = 68.846000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414143810504, Press = 0.45368114611493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -10469.986 -10469.986 -10545.551 -10545.551 292.44347 292.44347 28285.809 28285.809 533.64508 533.64508 161000 -10468.111 -10468.111 -10543.982 -10543.982 293.63009 293.63009 28329.836 28329.836 -991.28862 -991.28862 Loop time of 13.1856 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.663 hours/ns, 75.841 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 | 12.699 | 12.699 | 12.699 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09049 | 0.09049 | 0.09049 | 0.0 | 0.69 Output | 0.0001462 | 0.0001462 | 0.0001462 | 0.0 | 0.00 Modify | 0.33608 | 0.33608 | 0.33608 | 0.0 | 2.55 Other | | 0.05961 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137456.0 ave 137456 max 137456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137456 Ave neighs/atom = 68.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425177655695, Press = 0.244146071306875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -10468.111 -10468.111 -10543.982 -10543.982 293.63009 293.63009 28329.836 28329.836 -991.28862 -991.28862 162000 -10469.106 -10469.106 -10544.017 -10544.017 289.91373 289.91373 28317.001 28317.001 -585.44283 -585.44283 Loop time of 13.1705 on 1 procs for 1000 steps with 2000 atoms Performance: 6.560 ns/day, 3.658 hours/ns, 75.927 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 | 12.684 | 12.684 | 12.684 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089862 | 0.089862 | 0.089862 | 0.0 | 0.68 Output | 0.00019774 | 0.00019774 | 0.00019774 | 0.0 | 0.00 Modify | 0.33648 | 0.33648 | 0.33648 | 0.0 | 2.55 Other | | 0.06017 | | | 0.46 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136994.0 ave 136994 max 136994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136994 Ave neighs/atom = 68.497000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41258880129, Press = 0.13683660484436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -10469.106 -10469.106 -10544.017 -10544.017 289.91373 289.91373 28317.001 28317.001 -585.44283 -585.44283 163000 -10469.84 -10469.84 -10545.845 -10545.845 294.14913 294.14913 28303.131 28303.131 -4.3267033 -4.3267033 Loop time of 13.1818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.555 ns/day, 3.662 hours/ns, 75.862 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.696 | 12.696 | 12.696 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090001 | 0.090001 | 0.090001 | 0.0 | 0.68 Output | 0.00014545 | 0.00014545 | 0.00014545 | 0.0 | 0.00 Modify | 0.33617 | 0.33617 | 0.33617 | 0.0 | 2.55 Other | | 0.05969 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137064.0 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 68.532000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40692654349, Press = 0.170236185845777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -10469.84 -10469.84 -10545.845 -10545.845 294.14913 294.14913 28303.131 28303.131 -4.3267033 -4.3267033 164000 -10466.626 -10466.626 -10543.896 -10543.896 299.03945 299.03945 28298.122 28298.122 588.16236 588.16236 Loop time of 13.183 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.855 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 | 12.698 | 12.698 | 12.698 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090275 | 0.090275 | 0.090275 | 0.0 | 0.68 Output | 0.00014626 | 0.00014626 | 0.00014626 | 0.0 | 0.00 Modify | 0.33546 | 0.33546 | 0.33546 | 0.0 | 2.54 Other | | 0.0591 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136926.0 ave 136926 max 136926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136926 Ave neighs/atom = 68.463000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387414700445, Press = 0.277375173284116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -10466.626 -10466.626 -10543.896 -10543.896 299.03945 299.03945 28298.122 28298.122 588.16236 588.16236 165000 -10468.83 -10468.83 -10544.748 -10544.748 293.81274 293.81274 28296.345 28296.345 440.42796 440.42796 Loop time of 13.1617 on 1 procs for 1000 steps with 2000 atoms Performance: 6.565 ns/day, 3.656 hours/ns, 75.978 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.678 | 12.678 | 12.678 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089878 | 0.089878 | 0.089878 | 0.0 | 0.68 Output | 0.00020008 | 0.00020008 | 0.00020008 | 0.0 | 0.00 Modify | 0.33492 | 0.33492 | 0.33492 | 0.0 | 2.54 Other | | 0.0588 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137384.0 ave 137384 max 137384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137384 Ave neighs/atom = 68.692000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391419869615, Press = 0.236043628462564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -10468.83 -10468.83 -10544.748 -10544.748 293.81274 293.81274 28296.345 28296.345 440.42796 440.42796 166000 -10465.22 -10465.22 -10541.456 -10541.456 295.04163 295.04163 28313.657 28313.657 109.61388 109.61388 Loop time of 13.4092 on 1 procs for 1000 steps with 2000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.576 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089752 | 0.089752 | 0.089752 | 0.0 | 0.67 Output | 0.00014689 | 0.00014689 | 0.00014689 | 0.0 | 0.00 Modify | 0.34165 | 0.34165 | 0.34165 | 0.0 | 2.55 Other | | 0.05942 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137522.0 ave 137522 max 137522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137522 Ave neighs/atom = 68.761000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401224887502, Press = 0.400523124573841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -10465.22 -10465.22 -10541.456 -10541.456 295.04163 295.04163 28313.657 28313.657 109.61388 109.61388 167000 -10469.309 -10469.309 -10542.76 -10542.76 284.26237 284.26237 28334.275 28334.275 -1013.1971 -1013.1971 Loop time of 13.2275 on 1 procs for 1000 steps with 2000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.600 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 | 12.74 | 12.74 | 12.74 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090941 | 0.090941 | 0.090941 | 0.0 | 0.69 Output | 0.00014866 | 0.00014866 | 0.00014866 | 0.0 | 0.00 Modify | 0.33729 | 0.33729 | 0.33729 | 0.0 | 2.55 Other | | 0.05942 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137402.0 ave 137402 max 137402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137402 Ave neighs/atom = 68.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387258987784, Press = 0.231390018101542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -10469.309 -10469.309 -10542.76 -10542.76 284.26237 284.26237 28334.275 28334.275 -1013.1971 -1013.1971 168000 -10468.518 -10468.518 -10543.784 -10543.784 291.28426 291.28426 28286.282 28286.282 1059.7374 1059.7374 Loop time of 13.347 on 1 procs for 1000 steps with 2000 atoms Performance: 6.473 ns/day, 3.707 hours/ns, 74.923 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 | 12.855 | 12.855 | 12.855 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091127 | 0.091127 | 0.091127 | 0.0 | 0.68 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.34012 | 0.34012 | 0.34012 | 0.0 | 2.55 Other | | 0.0604 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136798.0 ave 136798 max 136798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136798 Ave neighs/atom = 68.399000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380882802389, Press = -0.00506820809335621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -10468.518 -10468.518 -10543.784 -10543.784 291.28426 291.28426 28286.282 28286.282 1059.7374 1059.7374 169000 -10468.295 -10468.295 -10543.543 -10543.543 291.21815 291.21815 28284.413 28284.413 1248.1733 1248.1733 Loop time of 13.2443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.524 ns/day, 3.679 hours/ns, 75.504 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 | 12.757 | 12.757 | 12.757 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090812 | 0.090812 | 0.090812 | 0.0 | 0.69 Output | 0.00014678 | 0.00014678 | 0.00014678 | 0.0 | 0.00 Modify | 0.33652 | 0.33652 | 0.33652 | 0.0 | 2.54 Other | | 0.05949 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137506.0 ave 137506 max 137506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137506 Ave neighs/atom = 68.753000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359104624233, Press = 0.556655072621534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -10468.295 -10468.295 -10543.543 -10543.543 291.21815 291.21815 28284.413 28284.413 1248.1733 1248.1733 170000 -10468.693 -10468.693 -10542.109 -10542.109 284.12913 284.12913 28344.793 28344.793 -2106.983 -2106.983 Loop time of 13.6305 on 1 procs for 1000 steps with 2000 atoms Performance: 6.339 ns/day, 3.786 hours/ns, 73.365 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 | 13.129 | 13.129 | 13.129 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092839 | 0.092839 | 0.092839 | 0.0 | 0.68 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.34717 | 0.34717 | 0.34717 | 0.0 | 2.55 Other | | 0.06091 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137476.0 ave 137476 max 137476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137476 Ave neighs/atom = 68.738000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35331999276, Press = 0.129848985594163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -10468.693 -10468.693 -10542.109 -10542.109 284.12913 284.12913 28344.793 28344.793 -2106.983 -2106.983 171000 -10467.842 -10467.842 -10543.357 -10543.357 292.25129 292.25129 28298.743 28298.743 379.88737 379.88737 Loop time of 13.8496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.238 ns/day, 3.847 hours/ns, 72.204 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 | 13.34 | 13.34 | 13.34 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093746 | 0.093746 | 0.093746 | 0.0 | 0.68 Output | 0.00020807 | 0.00020807 | 0.00020807 | 0.0 | 0.00 Modify | 0.35326 | 0.35326 | 0.35326 | 0.0 | 2.55 Other | | 0.06192 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137224.0 ave 137224 max 137224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137224 Ave neighs/atom = 68.612000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352705692111, Press = -0.0214013548376783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -10467.842 -10467.842 -10543.357 -10543.357 292.25129 292.25129 28298.743 28298.743 379.88737 379.88737 172000 -10464.987 -10464.987 -10541.644 -10541.644 296.67003 296.67003 28298.278 28298.278 914.86313 914.86313 Loop time of 13.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.094 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 | 12.999 | 12.999 | 12.999 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093077 | 0.093077 | 0.093077 | 0.0 | 0.69 Output | 0.00014748 | 0.00014748 | 0.00014748 | 0.0 | 0.00 Modify | 0.34461 | 0.34461 | 0.34461 | 0.0 | 2.55 Other | | 0.05973 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137224.0 ave 137224 max 137224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137224 Ave neighs/atom = 68.612000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367230045459, Press = 0.429417162623551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -10464.987 -10464.987 -10541.644 -10541.644 296.67003 296.67003 28298.278 28298.278 914.86313 914.86313 173000 -10467.126 -10467.126 -10542.634 -10542.634 292.22636 292.22636 28339.626 28339.626 -1504.514 -1504.514 Loop time of 13.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.972 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 | 13.021 | 13.021 | 13.021 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092902 | 0.092902 | 0.092902 | 0.0 | 0.69 Output | 0.00014681 | 0.00014681 | 0.00014681 | 0.0 | 0.00 Modify | 0.34385 | 0.34385 | 0.34385 | 0.0 | 2.54 Other | | 0.06047 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137312.0 ave 137312 max 137312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137312 Ave neighs/atom = 68.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370816965063, Press = 0.220238917401371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -10467.126 -10467.126 -10542.634 -10542.634 292.22636 292.22636 28339.626 28339.626 -1504.514 -1504.514 174000 -10468.432 -10468.432 -10543.433 -10543.433 290.26131 290.26131 28306.522 28306.522 48.90884 48.90884 Loop time of 13.3822 on 1 procs for 1000 steps with 2000 atoms Performance: 6.456 ns/day, 3.717 hours/ns, 74.726 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 | 12.89 | 12.89 | 12.89 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091587 | 0.091587 | 0.091587 | 0.0 | 0.68 Output | 0.00044573 | 0.00044573 | 0.00044573 | 0.0 | 0.00 Modify | 0.34106 | 0.34106 | 0.34106 | 0.0 | 2.55 Other | | 0.05949 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137026.0 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372865775901, Press = -0.220921591795875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -10468.432 -10468.432 -10543.433 -10543.433 290.26131 290.26131 28306.522 28306.522 48.90884 48.90884 175000 -10464.71 -10464.71 -10542.8 -10542.8 302.21764 302.21764 28269.43 28269.43 2319.2209 2319.2209 Loop time of 13.1936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.794 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 | 12.708 | 12.708 | 12.708 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090288 | 0.090288 | 0.090288 | 0.0 | 0.68 Output | 0.00014805 | 0.00014805 | 0.00014805 | 0.0 | 0.00 Modify | 0.33662 | 0.33662 | 0.33662 | 0.0 | 2.55 Other | | 0.05874 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137362.0 ave 137362 max 137362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137362 Ave neighs/atom = 68.681000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381906274007, Press = 0.407977414447597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -10464.71 -10464.71 -10542.8 -10542.8 302.21764 302.21764 28269.43 28269.43 2319.2209 2319.2209 176000 -10469.36 -10469.36 -10544.477 -10544.477 290.71222 290.71222 28317.485 28317.485 -512.60587 -512.60587 Loop time of 13.1933 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.796 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 | 12.708 | 12.708 | 12.708 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090773 | 0.090773 | 0.090773 | 0.0 | 0.69 Output | 0.00014813 | 0.00014813 | 0.00014813 | 0.0 | 0.00 Modify | 0.33539 | 0.33539 | 0.33539 | 0.0 | 2.54 Other | | 0.05879 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137914.0 ave 137914 max 137914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137914 Ave neighs/atom = 68.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390263166198, Press = 0.4118213286149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -10469.36 -10469.36 -10544.477 -10544.477 290.71222 290.71222 28317.485 28317.485 -512.60587 -512.60587 177000 -10463.799 -10463.799 -10541.431 -10541.431 300.44198 300.44198 28330.632 28330.632 -764.38543 -764.38543 Loop time of 13.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.789 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 | 12.709 | 12.709 | 12.709 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091148 | 0.091148 | 0.091148 | 0.0 | 0.69 Output | 0.00014621 | 0.00014621 | 0.00014621 | 0.0 | 0.00 Modify | 0.33495 | 0.33495 | 0.33495 | 0.0 | 2.54 Other | | 0.05897 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137048.0 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 68.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40490572437, Press = 0.124558854540924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -10463.799 -10463.799 -10541.431 -10541.431 300.44198 300.44198 28330.632 28330.632 -764.38543 -764.38543 178000 -10467.844 -10467.844 -10543.79 -10543.79 293.92043 293.92043 28306.234 28306.234 -87.179139 -87.179139 Loop time of 13.2017 on 1 procs for 1000 steps with 2000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.748 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 | 12.716 | 12.716 | 12.716 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089942 | 0.089942 | 0.089942 | 0.0 | 0.68 Output | 0.00014721 | 0.00014721 | 0.00014721 | 0.0 | 0.00 Modify | 0.33671 | 0.33671 | 0.33671 | 0.0 | 2.55 Other | | 0.05901 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137500.0 ave 137500 max 137500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137500 Ave neighs/atom = 68.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408974659669, Press = 0.28267819101143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -10467.844 -10467.844 -10543.79 -10543.79 293.92043 293.92043 28306.234 28306.234 -87.179139 -87.179139 179000 -10468.51 -10468.51 -10543.835 -10543.835 291.51534 291.51534 28337.144 28337.144 -1385.7336 -1385.7336 Loop time of 13.2023 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.667 hours/ns, 75.744 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 | 12.716 | 12.716 | 12.716 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.68 Output | 0.00014723 | 0.00014723 | 0.00014723 | 0.0 | 0.00 Modify | 0.33684 | 0.33684 | 0.33684 | 0.0 | 2.55 Other | | 0.05966 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137240.0 ave 137240 max 137240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137240 Ave neighs/atom = 68.620000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410278687652, Press = 0.226329424631143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -10468.51 -10468.51 -10543.835 -10543.835 291.51534 291.51534 28337.144 28337.144 -1385.7336 -1385.7336 180000 -10465.376 -10465.376 -10541.955 -10541.955 296.36658 296.36658 28297.58 28297.58 1124.651 1124.651 Loop time of 13.1693 on 1 procs for 1000 steps with 2000 atoms Performance: 6.561 ns/day, 3.658 hours/ns, 75.934 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 | 12.686 | 12.686 | 12.686 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090124 | 0.090124 | 0.090124 | 0.0 | 0.68 Output | 0.00014866 | 0.00014866 | 0.00014866 | 0.0 | 0.00 Modify | 0.33381 | 0.33381 | 0.33381 | 0.0 | 2.53 Other | | 0.05914 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136910.0 ave 136910 max 136910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136910 Ave neighs/atom = 68.455000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414806401479, Press = -0.114087460545547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -10465.376 -10465.376 -10541.955 -10541.955 296.36658 296.36658 28297.58 28297.58 1124.651 1124.651 181000 -10470.156 -10470.156 -10545.176 -10545.176 290.3355 290.3355 28272.355 28272.355 1695.3209 1695.3209 Loop time of 13.5563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.766 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 | 13.059 | 13.059 | 13.059 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092275 | 0.092275 | 0.092275 | 0.0 | 0.68 Output | 0.00014708 | 0.00014708 | 0.00014708 | 0.0 | 0.00 Modify | 0.34473 | 0.34473 | 0.34473 | 0.0 | 2.54 Other | | 0.06025 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137756.0 ave 137756 max 137756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137756 Ave neighs/atom = 68.878000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421639375762, Press = 0.354640214499651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -10470.156 -10470.156 -10545.176 -10545.176 290.3355 290.3355 28272.355 28272.355 1695.3209 1695.3209 182000 -10467.94 -10467.94 -10544.491 -10544.491 296.26054 296.26054 28329.449 28329.449 -1302.8179 -1302.8179 Loop time of 13.1936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.795 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 | 12.708 | 12.708 | 12.708 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090772 | 0.090772 | 0.090772 | 0.0 | 0.69 Output | 0.00014915 | 0.00014915 | 0.00014915 | 0.0 | 0.00 Modify | 0.33544 | 0.33544 | 0.33544 | 0.0 | 2.54 Other | | 0.05884 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137360.0 ave 137360 max 137360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137360 Ave neighs/atom = 68.680000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416964933178, Press = 0.399015986210564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -10467.94 -10467.94 -10544.491 -10544.491 296.26054 296.26054 28329.449 28329.449 -1302.8179 -1302.8179 183000 -10468.631 -10468.631 -10545.393 -10545.393 297.0751 297.0751 28351.649 28351.649 -2724.8212 -2724.8212 Loop time of 13.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.555 ns/day, 3.661 hours/ns, 75.866 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 | 12.697 | 12.697 | 12.697 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089353 | 0.089353 | 0.089353 | 0.0 | 0.68 Output | 0.00014491 | 0.00014491 | 0.00014491 | 0.0 | 0.00 Modify | 0.335 | 0.335 | 0.335 | 0.0 | 2.54 Other | | 0.05938 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137196.0 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 68.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405040228996, Press = 0.0485302134438114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -10468.631 -10468.631 -10545.393 -10545.393 297.0751 297.0751 28351.649 28351.649 -2724.8212 -2724.8212 184000 -10468.411 -10468.411 -10543.437 -10543.437 290.35582 290.35582 28296.932 28296.932 904.84931 904.84931 Loop time of 13.1838 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.662 hours/ns, 75.851 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 | 12.698 | 12.698 | 12.698 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090343 | 0.090343 | 0.090343 | 0.0 | 0.69 Output | 0.00019848 | 0.00019848 | 0.00019848 | 0.0 | 0.00 Modify | 0.33618 | 0.33618 | 0.33618 | 0.0 | 2.55 Other | | 0.05923 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136996.0 ave 136996 max 136996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136996 Ave neighs/atom = 68.498000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406664568894, Press = 0.18488568482216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -10468.411 -10468.411 -10543.437 -10543.437 290.35582 290.35582 28296.932 28296.932 904.84931 904.84931 185000 -10468.091 -10468.091 -10544.404 -10544.404 295.3425 295.3425 28324.579 28324.579 -999.49719 -999.49719 Loop time of 13.1998 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.667 hours/ns, 75.759 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 | 12.714 | 12.714 | 12.714 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090951 | 0.090951 | 0.090951 | 0.0 | 0.69 Output | 0.00020373 | 0.00020373 | 0.00020373 | 0.0 | 0.00 Modify | 0.33511 | 0.33511 | 0.33511 | 0.0 | 2.54 Other | | 0.05933 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137394.0 ave 137394 max 137394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137394 Ave neighs/atom = 68.697000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402639175382, Press = 0.216168903087273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -10468.091 -10468.091 -10544.404 -10544.404 295.3425 295.3425 28324.579 28324.579 -999.49719 -999.49719 186000 -10466.156 -10466.156 -10541.912 -10541.912 293.1814 293.1814 28299.639 28299.639 1172.5882 1172.5882 Loop time of 13.217 on 1 procs for 1000 steps with 2000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.660 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 | 12.73 | 12.73 | 12.73 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090022 | 0.090022 | 0.090022 | 0.0 | 0.68 Output | 0.00014717 | 0.00014717 | 0.00014717 | 0.0 | 0.00 Modify | 0.33766 | 0.33766 | 0.33766 | 0.0 | 2.55 Other | | 0.05952 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137002.0 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 68.501000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409587046757, Press = 0.176213911777243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -10466.156 -10466.156 -10541.912 -10541.912 293.1814 293.1814 28299.639 28299.639 1172.5882 1172.5882 187000 -10467.688 -10467.688 -10542.874 -10542.874 290.97869 290.97869 28303.512 28303.512 650.81217 650.81217 Loop time of 13.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.510 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 | 13.104 | 13.104 | 13.104 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092664 | 0.092664 | 0.092664 | 0.0 | 0.68 Output | 0.00014612 | 0.00014612 | 0.00014612 | 0.0 | 0.00 Modify | 0.34652 | 0.34652 | 0.34652 | 0.0 | 2.55 Other | | 0.06022 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137450.0 ave 137450 max 137450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137450 Ave neighs/atom = 68.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413869978642, Press = 0.432282895785475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -10467.688 -10467.688 -10542.874 -10542.874 290.97869 290.97869 28303.512 28303.512 650.81217 650.81217 188000 -10468.649 -10468.649 -10543.247 -10543.247 288.70467 288.70467 28356.052 28356.052 -2644.1368 -2644.1368 Loop time of 13.202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.667 hours/ns, 75.746 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 | 12.718 | 12.718 | 12.718 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089827 | 0.089827 | 0.089827 | 0.0 | 0.68 Output | 0.00014699 | 0.00014699 | 0.00014699 | 0.0 | 0.00 Modify | 0.33456 | 0.33456 | 0.33456 | 0.0 | 2.53 Other | | 0.05995 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137478.0 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 68.739000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427483184037, Press = 0.0451534188359332 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -10468.649 -10468.649 -10543.247 -10543.247 288.70467 288.70467 28356.052 28356.052 -2644.1368 -2644.1368 189000 -10467.588 -10467.588 -10542.761 -10542.761 290.92564 290.92564 28278.454 28278.454 1792.0214 1792.0214 Loop time of 13.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.367 ns/day, 3.769 hours/ns, 73.697 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 | 13.072 | 13.072 | 13.072 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092395 | 0.092395 | 0.092395 | 0.0 | 0.68 Output | 0.00015265 | 0.00015265 | 0.00015265 | 0.0 | 0.00 Modify | 0.34414 | 0.34414 | 0.34414 | 0.0 | 2.54 Other | | 0.06055 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136870.0 ave 136870 max 136870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136870 Ave neighs/atom = 68.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429077086112, Press = -0.0379037303662066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -10467.588 -10467.588 -10542.761 -10542.761 290.92564 290.92564 28278.454 28278.454 1792.0214 1792.0214 190000 -10469.583 -10469.583 -10544.731 -10544.731 290.83001 290.83001 28272.425 28272.425 1752.3991 1752.3991 Loop time of 14.1247 on 1 procs for 1000 steps with 2000 atoms Performance: 6.117 ns/day, 3.924 hours/ns, 70.798 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 | 13.605 | 13.605 | 13.605 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096078 | 0.096078 | 0.096078 | 0.0 | 0.68 Output | 0.00020389 | 0.00020389 | 0.00020389 | 0.0 | 0.00 Modify | 0.36003 | 0.36003 | 0.36003 | 0.0 | 2.55 Other | | 0.06295 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137624.0 ave 137624 max 137624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137624 Ave neighs/atom = 68.812000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428356687542, Press = 0.335980052793053 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -10469.583 -10469.583 -10544.731 -10544.731 290.83001 290.83001 28272.425 28272.425 1752.3991 1752.3991 191000 -10465.211 -10465.211 -10542.428 -10542.428 298.83744 298.83744 28336.315 28336.315 -1257.7906 -1257.7906 Loop time of 13.597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.354 ns/day, 3.777 hours/ns, 73.545 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.098 | 13.098 | 13.098 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 0.68 Output | 0.0001467 | 0.0001467 | 0.0001467 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 2.55 Other | | 0.06066 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137350.0 ave 137350 max 137350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137350 Ave neighs/atom = 68.675000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44205348009, Press = 0.295607097478542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -10465.211 -10465.211 -10542.428 -10542.428 298.83744 298.83744 28336.315 28336.315 -1257.7906 -1257.7906 192000 -10466.551 -10466.551 -10542.151 -10542.151 292.5791 292.5791 28332.646 28332.646 -934.05373 -934.05373 Loop time of 13.3969 on 1 procs for 1000 steps with 2000 atoms Performance: 6.449 ns/day, 3.721 hours/ns, 74.644 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092313 | 0.092313 | 0.092313 | 0.0 | 0.69 Output | 0.00015565 | 0.00015565 | 0.00015565 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 2.55 Other | | 0.05992 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137224.0 ave 137224 max 137224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137224 Ave neighs/atom = 68.612000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443143994386, Press = 0.0299245440949596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -10466.551 -10466.551 -10542.151 -10542.151 292.5791 292.5791 28332.646 28332.646 -934.05373 -934.05373 193000 -10468.397 -10468.397 -10543.147 -10543.147 289.28974 289.28974 28289.286 28289.286 1179.5291 1179.5291 Loop time of 13.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.789 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 | 12.709 | 12.709 | 12.709 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08965 | 0.08965 | 0.08965 | 0.0 | 0.68 Output | 0.00014911 | 0.00014911 | 0.00014911 | 0.0 | 0.00 Modify | 0.33589 | 0.33589 | 0.33589 | 0.0 | 2.55 Other | | 0.0599 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137416.0 ave 137416 max 137416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137416 Ave neighs/atom = 68.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442980868262, Press = 0.175760243238046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -10468.397 -10468.397 -10543.147 -10543.147 289.28974 289.28974 28289.286 28289.286 1179.5291 1179.5291 194000 -10465.264 -10465.264 -10543.625 -10543.625 303.26289 303.26289 28330.761 28330.761 -1026.7462 -1026.7462 Loop time of 13.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.550 ns/day, 3.664 hours/ns, 75.814 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 | 12.707 | 12.707 | 12.707 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089761 | 0.089761 | 0.089761 | 0.0 | 0.68 Output | 0.00014894 | 0.00014894 | 0.00014894 | 0.0 | 0.00 Modify | 0.33474 | 0.33474 | 0.33474 | 0.0 | 2.54 Other | | 0.0588 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137628.0 ave 137628 max 137628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137628 Ave neighs/atom = 68.814000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443497602637, Press = 0.237852100478409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -10465.264 -10465.264 -10543.625 -10543.625 303.26289 303.26289 28330.761 28330.761 -1026.7462 -1026.7462 195000 -10468.725 -10468.725 -10542.959 -10542.959 287.29574 287.29574 28296.273 28296.273 818.19457 818.19457 Loop time of 13.1592 on 1 procs for 1000 steps with 2000 atoms Performance: 6.566 ns/day, 3.655 hours/ns, 75.992 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 | 12.673 | 12.673 | 12.673 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089847 | 0.089847 | 0.089847 | 0.0 | 0.68 Output | 0.00019518 | 0.00019518 | 0.00019518 | 0.0 | 0.00 Modify | 0.33661 | 0.33661 | 0.33661 | 0.0 | 2.56 Other | | 0.05989 | | | 0.46 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136990.0 ave 136990 max 136990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136990 Ave neighs/atom = 68.495000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451868128928, Press = -0.145210989573373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -10468.725 -10468.725 -10542.959 -10542.959 287.29574 287.29574 28296.273 28296.273 818.19457 818.19457 196000 -10466.561 -10466.561 -10544.013 -10544.013 299.74991 299.74991 28267.783 28267.783 2459.1009 2459.1009 Loop time of 13.4252 on 1 procs for 1000 steps with 2000 atoms Performance: 6.436 ns/day, 3.729 hours/ns, 74.487 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 | 12.932 | 12.932 | 12.932 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090469 | 0.090469 | 0.090469 | 0.0 | 0.67 Output | 0.000147 | 0.000147 | 0.000147 | 0.0 | 0.00 Modify | 0.34113 | 0.34113 | 0.34113 | 0.0 | 2.54 Other | | 0.06096 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137544.0 ave 137544 max 137544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137544 Ave neighs/atom = 68.772000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464615374153, Press = 0.484805860065597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -10466.561 -10466.561 -10544.013 -10544.013 299.74991 299.74991 28267.783 28267.783 2459.1009 2459.1009 197000 -10466.462 -10466.462 -10542.078 -10542.078 292.64225 292.64225 28331.832 28331.832 -904.84684 -904.84684 Loop time of 13.2217 on 1 procs for 1000 steps with 2000 atoms Performance: 6.535 ns/day, 3.673 hours/ns, 75.633 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 | 12.735 | 12.735 | 12.735 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090215 | 0.090215 | 0.090215 | 0.0 | 0.68 Output | 0.0001469 | 0.0001469 | 0.0001469 | 0.0 | 0.00 Modify | 0.33654 | 0.33654 | 0.33654 | 0.0 | 2.55 Other | | 0.05934 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137654.0 ave 137654 max 137654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137654 Ave neighs/atom = 68.827000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460723374031, Press = 0.262044067840719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -10466.462 -10466.462 -10542.078 -10542.078 292.64225 292.64225 28331.832 28331.832 -904.84684 -904.84684 198000 -10470.204 -10470.204 -10545.895 -10545.895 292.93331 292.93331 28309.427 28309.427 -312.02433 -312.02433 Loop time of 13.2018 on 1 procs for 1000 steps with 2000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.747 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.716 | 12.716 | 12.716 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090263 | 0.090263 | 0.090263 | 0.0 | 0.68 Output | 0.00014764 | 0.00014764 | 0.00014764 | 0.0 | 0.00 Modify | 0.33578 | 0.33578 | 0.33578 | 0.0 | 2.54 Other | | 0.05917 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137302.0 ave 137302 max 137302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137302 Ave neighs/atom = 68.651000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451880335769, Press = -0.000837944897755582 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -10470.204 -10470.204 -10545.895 -10545.895 292.93331 292.93331 28309.427 28309.427 -312.02433 -312.02433 199000 -10465.59 -10465.59 -10540.378 -10540.378 289.43457 289.43457 28296.639 28296.639 1135.2252 1135.2252 Loop time of 13.421 on 1 procs for 1000 steps with 2000 atoms Performance: 6.438 ns/day, 3.728 hours/ns, 74.510 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 | 12.929 | 12.929 | 12.929 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091137 | 0.091137 | 0.091137 | 0.0 | 0.68 Output | 0.0001549 | 0.0001549 | 0.0001549 | 0.0 | 0.00 Modify | 0.34133 | 0.34133 | 0.34133 | 0.0 | 2.54 Other | | 0.05967 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137208.0 ave 137208 max 137208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137208 Ave neighs/atom = 68.604000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.444845827939, Press = 0.205477819254733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -10465.59 -10465.59 -10540.378 -10540.378 289.43457 289.43457 28296.639 28296.639 1135.2252 1135.2252 200000 -10472.625 -10472.625 -10544.234 -10544.234 277.13609 277.13609 28287.415 28287.415 1012.3484 1012.3484 Loop time of 13.5902 on 1 procs for 1000 steps with 2000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.583 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 | 13.091 | 13.091 | 13.091 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09215 | 0.09215 | 0.09215 | 0.0 | 0.68 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.34677 | 0.34677 | 0.34677 | 0.0 | 2.55 Other | | 0.06013 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138064.0 ave 138064 max 138064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138064 Ave neighs/atom = 69.032000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43324300754, Press = 0.217416657053924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -10472.625 -10472.625 -10544.234 -10544.234 277.13609 277.13609 28287.415 28287.415 1012.3484 1012.3484 201000 -10467.739 -10467.739 -10543.397 -10543.397 292.80466 292.80466 28329.147 28329.147 -1217.0662 -1217.0662 Loop time of 13.5747 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.667 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 | 13.077 | 13.077 | 13.077 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092538 | 0.092538 | 0.092538 | 0.0 | 0.68 Output | 0.00023974 | 0.00023974 | 0.00023974 | 0.0 | 0.00 Modify | 0.34506 | 0.34506 | 0.34506 | 0.0 | 2.54 Other | | 0.0601 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137652.0 ave 137652 max 137652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137652 Ave neighs/atom = 68.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427433839851, Press = 0.101870661509745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -10467.739 -10467.739 -10543.397 -10543.397 292.80466 292.80466 28329.147 28329.147 -1217.0662 -1217.0662 202000 -10469.104 -10469.104 -10543.355 -10543.355 287.35807 287.35807 28306.585 28306.585 -149.99955 -149.99955 Loop time of 13.3239 on 1 procs for 1000 steps with 2000 atoms Performance: 6.485 ns/day, 3.701 hours/ns, 75.053 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 | 12.834 | 12.834 | 12.834 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091621 | 0.091621 | 0.091621 | 0.0 | 0.69 Output | 0.0001484 | 0.0001484 | 0.0001484 | 0.0 | 0.00 Modify | 0.33848 | 0.33848 | 0.33848 | 0.0 | 2.54 Other | | 0.05975 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137374.0 ave 137374 max 137374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137374 Ave neighs/atom = 68.687000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412980238562, Press = -0.00425391842801831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -10469.104 -10469.104 -10543.355 -10543.355 287.35807 287.35807 28306.585 28306.585 -149.99955 -149.99955 203000 -10469.707 -10469.707 -10545.425 -10545.425 293.03908 293.03908 28285.631 28285.631 755.94536 755.94536 Loop time of 13.2265 on 1 procs for 1000 steps with 2000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.606 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 | 12.74 | 12.74 | 12.74 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090022 | 0.090022 | 0.090022 | 0.0 | 0.68 Output | 0.00014719 | 0.00014719 | 0.00014719 | 0.0 | 0.00 Modify | 0.33608 | 0.33608 | 0.33608 | 0.0 | 2.54 Other | | 0.06016 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137404.0 ave 137404 max 137404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137404 Ave neighs/atom = 68.702000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415690259058, Press = 0.179283069678446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -10469.707 -10469.707 -10545.425 -10545.425 293.03908 293.03908 28285.631 28285.631 755.94536 755.94536 204000 -10464.232 -10464.232 -10540.368 -10540.368 294.65265 294.65265 28309.592 28309.592 592.45281 592.45281 Loop time of 13.3863 on 1 procs for 1000 steps with 2000 atoms Performance: 6.454 ns/day, 3.718 hours/ns, 74.703 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 | 12.896 | 12.896 | 12.896 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091682 | 0.091682 | 0.091682 | 0.0 | 0.68 Output | 0.00014967 | 0.00014967 | 0.00014967 | 0.0 | 0.00 Modify | 0.33755 | 0.33755 | 0.33755 | 0.0 | 2.52 Other | | 0.0605 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137502.0 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 68.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.422966075186, Press = 0.138631410385499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -10464.232 -10464.232 -10540.368 -10540.368 294.65265 294.65265 28309.592 28309.592 592.45281 592.45281 205000 -10468.296 -10468.296 -10544.583 -10544.583 295.23917 295.23917 28330.554 28330.554 -1599.6535 -1599.6535 Loop time of 13.2477 on 1 procs for 1000 steps with 2000 atoms Performance: 6.522 ns/day, 3.680 hours/ns, 75.485 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 | 12.759 | 12.759 | 12.759 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090943 | 0.090943 | 0.090943 | 0.0 | 0.69 Output | 0.00014779 | 0.00014779 | 0.00014779 | 0.0 | 0.00 Modify | 0.33822 | 0.33822 | 0.33822 | 0.0 | 2.55 Other | | 0.05932 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137506.0 ave 137506 max 137506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137506 Ave neighs/atom = 68.753000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430413820465, Press = 0.159355450153807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -10468.296 -10468.296 -10544.583 -10544.583 295.23917 295.23917 28330.554 28330.554 -1599.6535 -1599.6535 206000 -10467.405 -10467.405 -10544.287 -10544.287 297.54072 297.54072 28292.818 28292.818 727.74116 727.74116 Loop time of 13.1938 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.793 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 | 12.708 | 12.708 | 12.708 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090182 | 0.090182 | 0.090182 | 0.0 | 0.68 Output | 0.00014816 | 0.00014816 | 0.00014816 | 0.0 | 0.00 Modify | 0.3366 | 0.3366 | 0.3366 | 0.0 | 2.55 Other | | 0.0592 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137298.0 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437239215465, Press = -0.181588552372348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -10467.405 -10467.405 -10544.287 -10544.287 297.54072 297.54072 28292.818 28292.818 727.74116 727.74116 207000 -10467.373 -10467.373 -10543.948 -10543.948 296.35505 296.35505 28253.589 28253.589 2861.4699 2861.4699 Loop time of 13.203 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.668 hours/ns, 75.740 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 | 12.718 | 12.718 | 12.718 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090938 | 0.090938 | 0.090938 | 0.0 | 0.69 Output | 0.00014785 | 0.00014785 | 0.00014785 | 0.0 | 0.00 Modify | 0.33528 | 0.33528 | 0.33528 | 0.0 | 2.54 Other | | 0.05881 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137486.0 ave 137486 max 137486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137486 Ave neighs/atom = 68.743000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433714943717, Press = 0.324439493398647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -10467.373 -10467.373 -10543.948 -10543.948 296.35505 296.35505 28253.589 28253.589 2861.4699 2861.4699 208000 -10466.616 -10466.616 -10543.152 -10543.152 296.19947 296.19947 28345.274 28345.274 -1728.606 -1728.606 Loop time of 13.2484 on 1 procs for 1000 steps with 2000 atoms Performance: 6.522 ns/day, 3.680 hours/ns, 75.481 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 | 12.763 | 12.763 | 12.763 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089365 | 0.089365 | 0.089365 | 0.0 | 0.67 Output | 0.00014778 | 0.00014778 | 0.00014778 | 0.0 | 0.00 Modify | 0.33692 | 0.33692 | 0.33692 | 0.0 | 2.54 Other | | 0.05926 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137858.0 ave 137858 max 137858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137858 Ave neighs/atom = 68.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437144486677, Press = 0.217697747080453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -10466.616 -10466.616 -10543.152 -10543.152 296.19947 296.19947 28345.274 28345.274 -1728.606 -1728.606 209000 -10471.086 -10471.086 -10546.286 -10546.286 291.02879 291.02879 28319.271 28319.271 -1081.2685 -1081.2685 Loop time of 13.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.188 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091673 | 0.091673 | 0.091673 | 0.0 | 0.68 Output | 0.00015648 | 0.00015648 | 0.00015648 | 0.0 | 0.00 Modify | 0.34374 | 0.34374 | 0.34374 | 0.0 | 2.55 Other | | 0.06047 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137180.0 ave 137180 max 137180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137180 Ave neighs/atom = 68.590000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430354047173, Press = -0.0761157927112818 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -10471.086 -10471.086 -10546.286 -10546.286 291.02879 291.02879 28319.271 28319.271 -1081.2685 -1081.2685 210000 -10465.667 -10465.667 -10541.494 -10541.494 293.45699 293.45699 28289.05 28289.05 1325.718 1325.718 Loop time of 13.2921 on 1 procs for 1000 steps with 2000 atoms Performance: 6.500 ns/day, 3.692 hours/ns, 75.233 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 | 12.804 | 12.804 | 12.804 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090357 | 0.090357 | 0.090357 | 0.0 | 0.68 Output | 0.00014771 | 0.00014771 | 0.00014771 | 0.0 | 0.00 Modify | 0.33849 | 0.33849 | 0.33849 | 0.0 | 2.55 Other | | 0.05952 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137098.0 ave 137098 max 137098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137098 Ave neighs/atom = 68.549000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428154627693, Press = -0.0633137535205848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -10465.667 -10465.667 -10541.494 -10541.494 293.45699 293.45699 28289.05 28289.05 1325.718 1325.718 211000 -10468.499 -10468.499 -10542.857 -10542.857 287.77268 287.77268 28272.159 28272.159 2033.6351 2033.6351 Loop time of 13.514 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.997 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 | 13.021 | 13.021 | 13.021 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092279 | 0.092279 | 0.092279 | 0.0 | 0.68 Output | 0.00018837 | 0.00018837 | 0.00018837 | 0.0 | 0.00 Modify | 0.34088 | 0.34088 | 0.34088 | 0.0 | 2.52 Other | | 0.05996 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137770.0 ave 137770 max 137770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137770 Ave neighs/atom = 68.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425149821848, Press = 0.331833269688635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -10468.499 -10468.499 -10542.857 -10542.857 287.77268 287.77268 28272.159 28272.159 2033.6351 2033.6351 212000 -10467.31 -10467.31 -10543.219 -10543.219 293.7761 293.7761 28335.79 28335.79 -1465.8334 -1465.8334 Loop time of 13.7123 on 1 procs for 1000 steps with 2000 atoms Performance: 6.301 ns/day, 3.809 hours/ns, 72.927 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.209 | 13.209 | 13.209 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093362 | 0.093362 | 0.093362 | 0.0 | 0.68 Output | 0.00015416 | 0.00015416 | 0.00015416 | 0.0 | 0.00 Modify | 0.34882 | 0.34882 | 0.34882 | 0.0 | 2.54 Other | | 0.06055 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137984.0 ave 137984 max 137984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137984 Ave neighs/atom = 68.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424774894297, Press = 0.276078861090043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -10467.31 -10467.31 -10543.219 -10543.219 293.7761 293.7761 28335.79 28335.79 -1465.8334 -1465.8334 213000 -10472.803 -10472.803 -10545.584 -10545.584 281.66905 281.66905 28301.1 28301.1 -1.4576105 -1.4576105 Loop time of 13.8153 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.384 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 | 13.307 | 13.307 | 13.307 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094518 | 0.094518 | 0.094518 | 0.0 | 0.68 Output | 0.00015177 | 0.00015177 | 0.00015177 | 0.0 | 0.00 Modify | 0.35268 | 0.35268 | 0.35268 | 0.0 | 2.55 Other | | 0.06094 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137114.0 ave 137114 max 137114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137114 Ave neighs/atom = 68.557000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416896802834, Press = 0.0572823622033397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -10472.803 -10472.803 -10545.584 -10545.584 281.66905 281.66905 28301.1 28301.1 -1.4576105 -1.4576105 214000 -10465.252 -10465.252 -10542.984 -10542.984 300.83075 300.83075 28326.392 28326.392 -815.32959 -815.32959 Loop time of 13.5573 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.761 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.059 | 13.059 | 13.059 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092509 | 0.092509 | 0.092509 | 0.0 | 0.68 Output | 0.00020097 | 0.00020097 | 0.00020097 | 0.0 | 0.00 Modify | 0.34549 | 0.34549 | 0.34549 | 0.0 | 2.55 Other | | 0.06039 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137298.0 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414107676467, Press = 0.142174752356363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -10465.252 -10465.252 -10542.984 -10542.984 300.83075 300.83075 28326.392 28326.392 -815.32959 -815.32959 215000 -10467.941 -10467.941 -10543.221 -10543.221 291.34298 291.34298 28286.903 28286.903 1427.4231 1427.4231 Loop time of 13.4132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.441 ns/day, 3.726 hours/ns, 74.553 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.92 | 12.92 | 12.92 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091809 | 0.091809 | 0.091809 | 0.0 | 0.68 Output | 0.00019664 | 0.00019664 | 0.00019664 | 0.0 | 0.00 Modify | 0.34117 | 0.34117 | 0.34117 | 0.0 | 2.54 Other | | 0.05992 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137312.0 ave 137312 max 137312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137312 Ave neighs/atom = 68.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413797596107, Press = -0.0105930553056011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -10467.941 -10467.941 -10543.221 -10543.221 291.34298 291.34298 28286.903 28286.903 1427.4231 1427.4231 216000 -10469.441 -10469.441 -10544.623 -10544.623 290.96235 290.96235 28298.504 28298.504 339.02336 339.02336 Loop time of 13.194 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.792 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 | 12.709 | 12.709 | 12.709 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090868 | 0.090868 | 0.090868 | 0.0 | 0.69 Output | 0.00014626 | 0.00014626 | 0.00014626 | 0.0 | 0.00 Modify | 0.33508 | 0.33508 | 0.33508 | 0.0 | 2.54 Other | | 0.05899 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137722.0 ave 137722 max 137722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137722 Ave neighs/atom = 68.861000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413328135075, Press = 0.276206855436482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -10469.441 -10469.441 -10544.623 -10544.623 290.96235 290.96235 28298.504 28298.504 339.02336 339.02336 217000 -10465.336 -10465.336 -10542.153 -10542.153 297.29021 297.29021 28341.383 28341.383 -1310.747 -1310.747 Loop time of 13.21 on 1 procs for 1000 steps with 2000 atoms Performance: 6.541 ns/day, 3.669 hours/ns, 75.700 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 | 12.725 | 12.725 | 12.725 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090077 | 0.090077 | 0.090077 | 0.0 | 0.68 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.33612 | 0.33612 | 0.33612 | 0.0 | 2.54 Other | | 0.05872 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137520.0 ave 137520 max 137520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137520 Ave neighs/atom = 68.760000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419697042161, Press = 0.231068134202496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -10465.336 -10465.336 -10542.153 -10542.153 297.29021 297.29021 28341.383 28341.383 -1310.747 -1310.747 218000 -10469.834 -10469.834 -10542.615 -10542.615 281.67282 281.67282 28293.496 28293.496 703.2686 703.2686 Loop time of 13.3111 on 1 procs for 1000 steps with 2000 atoms Performance: 6.491 ns/day, 3.698 hours/ns, 75.126 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 | 12.823 | 12.823 | 12.823 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091232 | 0.091232 | 0.091232 | 0.0 | 0.69 Output | 0.00014722 | 0.00014722 | 0.00014722 | 0.0 | 0.00 Modify | 0.33757 | 0.33757 | 0.33757 | 0.0 | 2.54 Other | | 0.05954 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137238.0 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420648896365, Press = -0.120621948164916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -10469.834 -10469.834 -10542.615 -10542.615 281.67282 281.67282 28293.496 28293.496 703.2686 703.2686 219000 -10466.035 -10466.035 -10543.502 -10543.502 299.80763 299.80763 28290.836 28290.836 1047.8262 1047.8262 Loop time of 13.376 on 1 procs for 1000 steps with 2000 atoms Performance: 6.459 ns/day, 3.716 hours/ns, 74.761 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 | 12.886 | 12.886 | 12.886 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090111 | 0.090111 | 0.090111 | 0.0 | 0.67 Output | 0.00014813 | 0.00014813 | 0.00014813 | 0.0 | 0.00 Modify | 0.33964 | 0.33964 | 0.33964 | 0.0 | 2.54 Other | | 0.05999 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137602.0 ave 137602 max 137602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137602 Ave neighs/atom = 68.801000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416357662351, Press = 0.130222341317209 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -10466.035 -10466.035 -10543.502 -10543.502 299.80763 299.80763 28290.836 28290.836 1047.8262 1047.8262 220000 -10470.268 -10470.268 -10545.339 -10545.339 290.53062 290.53062 28346.305 28346.305 -2218.4454 -2218.4454 Loop time of 13.423 on 1 procs for 1000 steps with 2000 atoms Performance: 6.437 ns/day, 3.729 hours/ns, 74.499 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 | 12.93 | 12.93 | 12.93 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091421 | 0.091421 | 0.091421 | 0.0 | 0.68 Output | 0.00021086 | 0.00021086 | 0.00021086 | 0.0 | 0.00 Modify | 0.34091 | 0.34091 | 0.34091 | 0.0 | 2.54 Other | | 0.06017 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137622.0 ave 137622 max 137622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137622 Ave neighs/atom = 68.811000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406441108266, Press = 0.30959403950846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -10470.268 -10470.268 -10545.339 -10545.339 290.53062 290.53062 28346.305 28346.305 -2218.4454 -2218.4454 221000 -10466.802 -10466.802 -10542.922 -10542.922 294.59104 294.59104 28351.295 28351.295 -2030.4402 -2030.4402 Loop time of 13.3085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.492 ns/day, 3.697 hours/ns, 75.140 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 | 12.818 | 12.818 | 12.818 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091092 | 0.091092 | 0.091092 | 0.0 | 0.68 Output | 0.00014803 | 0.00014803 | 0.00014803 | 0.0 | 0.00 Modify | 0.33952 | 0.33952 | 0.33952 | 0.0 | 2.55 Other | | 0.05931 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136808.0 ave 136808 max 136808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136808 Ave neighs/atom = 68.404000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396615746503, Press = -0.215683172498729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -10466.802 -10466.802 -10542.922 -10542.922 294.59104 294.59104 28351.295 28351.295 -2030.4402 -2030.4402 222000 -10465.53 -10465.53 -10541.694 -10541.694 294.7593 294.7593 28280.611 28280.611 1813.5327 1813.5327 Loop time of 13.132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.150 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 | 12.649 | 12.649 | 12.649 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090113 | 0.090113 | 0.090113 | 0.0 | 0.69 Output | 0.00019709 | 0.00019709 | 0.00019709 | 0.0 | 0.00 Modify | 0.33272 | 0.33272 | 0.33272 | 0.0 | 2.53 Other | | 0.05955 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136978.0 ave 136978 max 136978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136978 Ave neighs/atom = 68.489000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390600263153, Press = 0.199330254630031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -10465.53 -10465.53 -10541.694 -10541.694 294.7593 294.7593 28280.611 28280.611 1813.5327 1813.5327 223000 -10469.725 -10469.725 -10543.42 -10543.42 285.20744 285.20744 28300.097 28300.097 587.5664 587.5664 Loop time of 13.2108 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.695 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 | 12.725 | 12.725 | 12.725 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090681 | 0.090681 | 0.090681 | 0.0 | 0.69 Output | 0.00014796 | 0.00014796 | 0.00014796 | 0.0 | 0.00 Modify | 0.33617 | 0.33617 | 0.33617 | 0.0 | 2.54 Other | | 0.05912 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138036.0 ave 138036 max 138036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138036 Ave neighs/atom = 69.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39058778358, Press = 0.300559381828752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -10469.725 -10469.725 -10543.42 -10543.42 285.20744 285.20744 28300.097 28300.097 587.5664 587.5664 224000 -10465.063 -10465.063 -10541.674 -10541.674 296.49054 296.49054 28333.662 28333.662 -796.26402 -796.26402 Loop time of 13.1902 on 1 procs for 1000 steps with 2000 atoms Performance: 6.550 ns/day, 3.664 hours/ns, 75.814 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 | 12.709 | 12.709 | 12.709 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089062 | 0.089062 | 0.089062 | 0.0 | 0.68 Output | 0.00014531 | 0.00014531 | 0.00014531 | 0.0 | 0.00 Modify | 0.33363 | 0.33363 | 0.33363 | 0.0 | 2.53 Other | | 0.05804 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137652.0 ave 137652 max 137652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137652 Ave neighs/atom = 68.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392366142164, Press = -0.000989178513592199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -10465.063 -10465.063 -10541.674 -10541.674 296.49054 296.49054 28333.662 28333.662 -796.26402 -796.26402 225000 -10466.159 -10466.159 -10544.459 -10544.459 303.02902 303.02902 28276.838 28276.838 1817.9889 1817.9889 Loop time of 13.2452 on 1 procs for 1000 steps with 2000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.499 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 | 12.761 | 12.761 | 12.761 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089818 | 0.089818 | 0.089818 | 0.0 | 0.68 Output | 0.00014515 | 0.00014515 | 0.00014515 | 0.0 | 0.00 Modify | 0.3358 | 0.3358 | 0.3358 | 0.0 | 2.54 Other | | 0.0589 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137238.0 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392945738633, Press = -0.00529327128116879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -10466.159 -10466.159 -10544.459 -10544.459 303.02902 303.02902 28276.838 28276.838 1817.9889 1817.9889 226000 -10471.133 -10471.133 -10546.361 -10546.361 291.13938 291.13938 28309.866 28309.866 -699.1124 -699.1124 Loop time of 13.4026 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.723 hours/ns, 74.613 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 | 12.914 | 12.914 | 12.914 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090326 | 0.090326 | 0.090326 | 0.0 | 0.67 Output | 0.00019766 | 0.00019766 | 0.00019766 | 0.0 | 0.00 Modify | 0.33871 | 0.33871 | 0.33871 | 0.0 | 2.53 Other | | 0.05951 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137520.0 ave 137520 max 137520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137520 Ave neighs/atom = 68.760000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387416518125, Press = 0.457435443054664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -10471.133 -10471.133 -10546.361 -10546.361 291.13938 291.13938 28309.866 28309.866 -699.1124 -699.1124 227000 -10468.785 -10468.785 -10543.824 -10543.824 290.40761 290.40761 28340.514 28340.514 -1634.8757 -1634.8757 Loop time of 13.6422 on 1 procs for 1000 steps with 2000 atoms Performance: 6.333 ns/day, 3.790 hours/ns, 73.302 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.144 | 13.144 | 13.144 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092323 | 0.092323 | 0.092323 | 0.0 | 0.68 Output | 0.0001549 | 0.0001549 | 0.0001549 | 0.0 | 0.00 Modify | 0.34646 | 0.34646 | 0.34646 | 0.0 | 2.54 Other | | 0.05925 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137052.0 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 68.526000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384700794796, Press = -0.00497797487478354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -10468.785 -10468.785 -10543.824 -10543.824 290.40761 290.40761 28340.514 28340.514 -1634.8757 -1634.8757 228000 -10465.043 -10465.043 -10543.524 -10543.524 303.72959 303.72959 28301.656 28301.656 447.9788 447.9788 Loop time of 13.9054 on 1 procs for 1000 steps with 2000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.915 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 | 13.397 | 13.397 | 13.397 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094408 | 0.094408 | 0.094408 | 0.0 | 0.68 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.35265 | 0.35265 | 0.35265 | 0.0 | 2.54 Other | | 0.06104 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137100.0 ave 137100 max 137100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137100 Ave neighs/atom = 68.550000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388032442115, Press = 0.0426293243298263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -10465.043 -10465.043 -10543.524 -10543.524 303.72959 303.72959 28301.656 28301.656 447.9788 447.9788 229000 -10468.802 -10468.802 -10544.381 -10544.381 292.49815 292.49815 28292.41 28292.41 883.78548 883.78548 Loop time of 13.936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.200 ns/day, 3.871 hours/ns, 71.757 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 | 13.427 | 13.427 | 13.427 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09469 | 0.09469 | 0.09469 | 0.0 | 0.68 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.3531 | 0.3531 | 0.3531 | 0.0 | 2.53 Other | | 0.06057 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137370.0 ave 137370 max 137370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137370 Ave neighs/atom = 68.685000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398739271623, Press = 0.223983263028658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -10468.802 -10468.802 -10544.381 -10544.381 292.49815 292.49815 28292.41 28292.41 883.78548 883.78548 230000 -10463.366 -10463.366 -10540.881 -10540.881 299.98907 299.98907 28334.174 28334.174 -568.05417 -568.05417 Loop time of 13.9175 on 1 procs for 1000 steps with 2000 atoms Performance: 6.208 ns/day, 3.866 hours/ns, 71.852 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 | 13.409 | 13.409 | 13.409 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094474 | 0.094474 | 0.094474 | 0.0 | 0.68 Output | 0.00015632 | 0.00015632 | 0.00015632 | 0.0 | 0.00 Modify | 0.35333 | 0.35333 | 0.35333 | 0.0 | 2.54 Other | | 0.06046 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137308.0 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 68.654000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402494862394, Press = 0.179070799710524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -10463.366 -10463.366 -10540.881 -10540.881 299.98907 299.98907 28334.174 28334.174 -568.05417 -568.05417 231000 -10469.855 -10469.855 -10544.506 -10544.506 288.90451 288.90451 28337.997 28337.997 -1745.3543 -1745.3543 Loop time of 13.3828 on 1 procs for 1000 steps with 2000 atoms Performance: 6.456 ns/day, 3.717 hours/ns, 74.723 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 | 12.894 | 12.894 | 12.894 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090228 | 0.090228 | 0.090228 | 0.0 | 0.67 Output | 0.0001474 | 0.0001474 | 0.0001474 | 0.0 | 0.00 Modify | 0.33885 | 0.33885 | 0.33885 | 0.0 | 2.53 Other | | 0.05919 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137110.0 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 68.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410647120608, Press = -0.171268157186151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -10469.855 -10469.855 -10544.506 -10544.506 288.90451 288.90451 28337.997 28337.997 -1745.3543 -1745.3543 232000 -10464.827 -10464.827 -10542.923 -10542.923 302.23826 302.23826 28260.902 28260.902 3097.6617 3097.6617 Loop time of 13.1218 on 1 procs for 1000 steps with 2000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.209 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 | 12.64 | 12.64 | 12.64 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089221 | 0.089221 | 0.089221 | 0.0 | 0.68 Output | 0.00014633 | 0.00014633 | 0.00014633 | 0.0 | 0.00 Modify | 0.33372 | 0.33372 | 0.33372 | 0.0 | 2.54 Other | | 0.05868 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136822.0 ave 136822 max 136822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136822 Ave neighs/atom = 68.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418333934162, Press = 0.00804926547076396 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -10464.827 -10464.827 -10542.923 -10542.923 302.23826 302.23826 28260.902 28260.902 3097.6617 3097.6617 233000 -10467.807 -10467.807 -10542.168 -10542.168 287.78707 287.78707 28294.41 28294.41 1021.0773 1021.0773 Loop time of 13.3709 on 1 procs for 1000 steps with 2000 atoms Performance: 6.462 ns/day, 3.714 hours/ns, 74.789 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 | 12.883 | 12.883 | 12.883 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090098 | 0.090098 | 0.090098 | 0.0 | 0.67 Output | 0.00014708 | 0.00014708 | 0.00014708 | 0.0 | 0.00 Modify | 0.33846 | 0.33846 | 0.33846 | 0.0 | 2.53 Other | | 0.05913 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137780.0 ave 137780 max 137780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137780 Ave neighs/atom = 68.890000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416820563511, Press = 0.401546359371153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -10467.807 -10467.807 -10542.168 -10542.168 287.78707 287.78707 28294.41 28294.41 1021.0773 1021.0773 234000 -10471.772 -10471.772 -10543.888 -10543.888 279.09635 279.09635 28308.96 28308.96 12.166673 12.166673 Loop time of 13.2263 on 1 procs for 1000 steps with 2000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.607 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 | 12.743 | 12.743 | 12.743 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089153 | 0.089153 | 0.089153 | 0.0 | 0.67 Output | 0.00014757 | 0.00014757 | 0.00014757 | 0.0 | 0.00 Modify | 0.33563 | 0.33563 | 0.33563 | 0.0 | 2.54 Other | | 0.05863 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137418.0 ave 137418 max 137418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137418 Ave neighs/atom = 68.709000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411318774526, Press = 0.0476243482933724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -10471.772 -10471.772 -10543.888 -10543.888 279.09635 279.09635 28308.96 28308.96 12.166673 12.166673 235000 -10466.149 -10466.149 -10542.779 -10542.779 296.56786 296.56786 28303.806 28303.806 439.76965 439.76965 Loop time of 13.1246 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.193 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.646 | 12.646 | 12.646 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088379 | 0.088379 | 0.088379 | 0.0 | 0.67 Output | 0.00014613 | 0.00014613 | 0.00014613 | 0.0 | 0.00 Modify | 0.33203 | 0.33203 | 0.33203 | 0.0 | 2.53 Other | | 0.05813 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137228.0 ave 137228 max 137228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137228 Ave neighs/atom = 68.614000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405512381706, Press = 0.0123335988716994 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -10466.149 -10466.149 -10542.779 -10542.779 296.56786 296.56786 28303.806 28303.806 439.76965 439.76965 236000 -10469.418 -10469.418 -10544.063 -10544.063 288.88422 288.88422 28291.257 28291.257 1065.595 1065.595 Loop time of 13.1354 on 1 procs for 1000 steps with 2000 atoms Performance: 6.578 ns/day, 3.649 hours/ns, 76.130 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 | 12.656 | 12.656 | 12.656 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089182 | 0.089182 | 0.089182 | 0.0 | 0.68 Output | 0.00019661 | 0.00019661 | 0.00019661 | 0.0 | 0.00 Modify | 0.3314 | 0.3314 | 0.3314 | 0.0 | 2.52 Other | | 0.05832 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137376.0 ave 137376 max 137376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137376 Ave neighs/atom = 68.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404718475702, Press = 0.350423513931177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -10469.418 -10469.418 -10544.063 -10544.063 288.88422 288.88422 28291.257 28291.257 1065.595 1065.595 237000 -10467.313 -10467.313 -10542.754 -10542.754 291.96126 291.96126 28351.041 28351.041 -2040.7658 -2040.7658 Loop time of 13.4142 on 1 procs for 1000 steps with 2000 atoms Performance: 6.441 ns/day, 3.726 hours/ns, 74.548 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 | 12.924 | 12.924 | 12.924 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090725 | 0.090725 | 0.090725 | 0.0 | 0.68 Output | 0.00016382 | 0.00016382 | 0.00016382 | 0.0 | 0.00 Modify | 0.3399 | 0.3399 | 0.3399 | 0.0 | 2.53 Other | | 0.05908 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137304.0 ave 137304 max 137304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137304 Ave neighs/atom = 68.652000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398927510627, Press = 0.172140947920238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -10467.313 -10467.313 -10542.754 -10542.754 291.96126 291.96126 28351.041 28351.041 -2040.7658 -2040.7658 238000 -10469.972 -10469.972 -10545.866 -10545.866 293.71474 293.71474 28308.209 28308.209 -187.51091 -187.51091 Loop time of 13.138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.576 ns/day, 3.649 hours/ns, 76.115 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 | 12.656 | 12.656 | 12.656 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08911 | 0.08911 | 0.08911 | 0.0 | 0.68 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.33331 | 0.33331 | 0.33331 | 0.0 | 2.54 Other | | 0.05908 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136666.0 ave 136666 max 136666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136666 Ave neighs/atom = 68.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396037485147, Press = -0.143207271457659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -10469.972 -10469.972 -10545.866 -10545.866 293.71474 293.71474 28308.209 28308.209 -187.51091 -187.51091 239000 -10461.771 -10461.771 -10541.889 -10541.889 310.06366 310.06366 28282.248 28282.248 2135.5539 2135.5539 Loop time of 13.238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.527 ns/day, 3.677 hours/ns, 75.540 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 | 12.754 | 12.754 | 12.754 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090259 | 0.090259 | 0.090259 | 0.0 | 0.68 Output | 0.00014804 | 0.00014804 | 0.00014804 | 0.0 | 0.00 Modify | 0.33588 | 0.33588 | 0.33588 | 0.0 | 2.54 Other | | 0.05821 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137050.0 ave 137050 max 137050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137050 Ave neighs/atom = 68.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404934664645, Press = 0.0622698456026181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -10461.771 -10461.771 -10541.889 -10541.889 310.06366 310.06366 28282.248 28282.248 2135.5539 2135.5539 240000 -10468.818 -10468.818 -10545.762 -10545.762 297.78148 297.78148 28305.067 28305.067 -27.869649 -27.869649 Loop time of 13.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 6.574 ns/day, 3.651 hours/ns, 76.090 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 | 12.663 | 12.663 | 12.663 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088823 | 0.088823 | 0.088823 | 0.0 | 0.68 Output | 0.00014626 | 0.00014626 | 0.00014626 | 0.0 | 0.00 Modify | 0.33189 | 0.33189 | 0.33189 | 0.0 | 2.53 Other | | 0.05839 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137502.0 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 68.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412413014238, Press = 0.363950152256827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -10468.818 -10468.818 -10545.762 -10545.762 297.78148 297.78148 28305.067 28305.067 -27.869649 -27.869649 241000 -10467.145 -10467.145 -10545.056 -10545.056 301.52504 301.52504 28343.549 28343.549 -2006.8767 -2006.8767 Loop time of 13.3623 on 1 procs for 1000 steps with 2000 atoms Performance: 6.466 ns/day, 3.712 hours/ns, 74.838 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 | 12.873 | 12.873 | 12.873 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09073 | 0.09073 | 0.09073 | 0.0 | 0.68 Output | 0.00014636 | 0.00014636 | 0.00014636 | 0.0 | 0.00 Modify | 0.33967 | 0.33967 | 0.33967 | 0.0 | 2.54 Other | | 0.05882 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136986.0 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 68.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410046965536, Press = 0.130133096667357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -10467.145 -10467.145 -10545.056 -10545.056 301.52504 301.52504 28343.549 28343.549 -2006.8767 -2006.8767 242000 -10470.802 -10470.802 -10544.362 -10544.362 284.68489 284.68489 28299.894 28299.894 308.51534 308.51534 Loop time of 13.1329 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.145 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 | 12.654 | 12.654 | 12.654 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089466 | 0.089466 | 0.089466 | 0.0 | 0.68 Output | 0.00014553 | 0.00014553 | 0.00014553 | 0.0 | 0.00 Modify | 0.33142 | 0.33142 | 0.33142 | 0.0 | 2.52 Other | | 0.0577 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136802.0 ave 136802 max 136802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136802 Ave neighs/atom = 68.401000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409442955368, Press = 0.100178438259163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -10470.802 -10470.802 -10544.362 -10544.362 284.68489 284.68489 28299.894 28299.894 308.51534 308.51534 243000 -10467.481 -10467.481 -10543.944 -10543.944 295.92066 295.92066 28325.278 28325.278 -792.89409 -792.89409 Loop time of 13.3247 on 1 procs for 1000 steps with 2000 atoms Performance: 6.484 ns/day, 3.701 hours/ns, 75.048 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 | 12.839 | 12.839 | 12.839 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090454 | 0.090454 | 0.090454 | 0.0 | 0.68 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.33722 | 0.33722 | 0.33722 | 0.0 | 2.53 Other | | 0.05815 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137368.0 ave 137368 max 137368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137368 Ave neighs/atom = 68.684000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398302090177, Press = 0.151243560742403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -10467.481 -10467.481 -10543.944 -10543.944 295.92066 295.92066 28325.278 28325.278 -792.89409 -792.89409 244000 -10472.48 -10472.48 -10546.2 -10546.2 285.30452 285.30452 28320.283 28320.283 -1406.1299 -1406.1299 Loop time of 13.52 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.756 hours/ns, 73.964 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 | 13.024 | 13.024 | 13.024 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091507 | 0.091507 | 0.091507 | 0.0 | 0.68 Output | 0.00020707 | 0.00020707 | 0.00020707 | 0.0 | 0.00 Modify | 0.34378 | 0.34378 | 0.34378 | 0.0 | 2.54 Other | | 0.06023 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137096.0 ave 137096 max 137096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137096 Ave neighs/atom = 68.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393588459218, Press = -0.0793778203930705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -10472.48 -10472.48 -10546.2 -10546.2 285.30452 285.30452 28320.283 28320.283 -1406.1299 -1406.1299 245000 -10466.299 -10466.299 -10541.027 -10541.027 289.20311 289.20311 28280.086 28280.086 2109.0813 2109.0813 Loop time of 13.8287 on 1 procs for 1000 steps with 2000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.313 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 | 13.322 | 13.322 | 13.322 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094702 | 0.094702 | 0.094702 | 0.0 | 0.68 Output | 0.00020925 | 0.00020925 | 0.00020925 | 0.0 | 0.00 Modify | 0.35171 | 0.35171 | 0.35171 | 0.0 | 2.54 Other | | 0.06024 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136906.0 ave 136906 max 136906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136906 Ave neighs/atom = 68.453000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385273712662, Press = 0.163238447839054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -10466.299 -10466.299 -10541.027 -10541.027 289.20311 289.20311 28280.086 28280.086 2109.0813 2109.0813 246000 -10465.199 -10465.199 -10542.275 -10542.275 298.29354 298.29354 28357.694 28357.694 -2085.5721 -2085.5721 Loop time of 13.8084 on 1 procs for 1000 steps with 2000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.419 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093324 | 0.093324 | 0.093324 | 0.0 | 0.68 Output | 0.0001562 | 0.0001562 | 0.0001562 | 0.0 | 0.00 Modify | 0.35097 | 0.35097 | 0.35097 | 0.0 | 2.54 Other | | 0.06037 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137832.0 ave 137832 max 137832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137832 Ave neighs/atom = 68.916000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384758100835, Press = 0.303593832348877 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -10465.199 -10465.199 -10542.275 -10542.275 298.29354 298.29354 28357.694 28357.694 -2085.5721 -2085.5721 247000 -10467.989 -10467.989 -10544.157 -10544.157 294.78033 294.78033 28336.206 28336.206 -1776.4328 -1776.4328 Loop time of 13.837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.270 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 | 13.329 | 13.329 | 13.329 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09387 | 0.09387 | 0.09387 | 0.0 | 0.68 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.35308 | 0.35308 | 0.35308 | 0.0 | 2.55 Other | | 0.06081 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136920.0 ave 136920 max 136920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136920 Ave neighs/atom = 68.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392999405779, Press = -0.231464738883101 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -10467.989 -10467.989 -10544.157 -10544.157 294.78033 294.78033 28336.206 28336.206 -1776.4328 -1776.4328 248000 -10465.368 -10465.368 -10542.294 -10542.294 297.71 297.71 28277.985 28277.985 2006.4043 2006.4043 Loop time of 13.4316 on 1 procs for 1000 steps with 2000 atoms Performance: 6.433 ns/day, 3.731 hours/ns, 74.451 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 | 12.939 | 12.939 | 12.939 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090731 | 0.090731 | 0.090731 | 0.0 | 0.68 Output | 0.00015386 | 0.00015386 | 0.00015386 | 0.0 | 0.00 Modify | 0.34189 | 0.34189 | 0.34189 | 0.0 | 2.55 Other | | 0.05944 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136892.0 ave 136892 max 136892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136892 Ave neighs/atom = 68.446000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397811974659, Press = 0.137484843108747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -10465.368 -10465.368 -10542.294 -10542.294 297.71 297.71 28277.985 28277.985 2006.4043 2006.4043 249000 -10469.685 -10469.685 -10544.658 -10544.658 290.15442 290.15442 28303.929 28303.929 435.86949 435.86949 Loop time of 13.2739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.509 ns/day, 3.687 hours/ns, 75.336 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 | 12.79 | 12.79 | 12.79 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089968 | 0.089968 | 0.089968 | 0.0 | 0.68 Output | 0.00014552 | 0.00014552 | 0.00014552 | 0.0 | 0.00 Modify | 0.33547 | 0.33547 | 0.33547 | 0.0 | 2.53 Other | | 0.05796 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137864.0 ave 137864 max 137864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137864 Ave neighs/atom = 68.932000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403714124165, Press = 0.139111124597875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -10469.685 -10469.685 -10544.658 -10544.658 290.15442 290.15442 28303.929 28303.929 435.86949 435.86949 250000 -10467.753 -10467.753 -10543.107 -10543.107 291.62893 291.62893 28319.583 28319.583 -384.82916 -384.82916 Loop time of 13.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.851 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 | 12.702 | 12.702 | 12.702 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089069 | 0.089069 | 0.089069 | 0.0 | 0.68 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.33418 | 0.33418 | 0.33418 | 0.0 | 2.53 Other | | 0.05859 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136984.0 ave 136984 max 136984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136984 Ave neighs/atom = 68.492000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404315178325, Press = 0.198223641936937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -10467.753 -10467.753 -10543.107 -10543.107 291.62893 291.62893 28319.583 28319.583 -384.82916 -384.82916 251000 -10472.508 -10472.508 -10546.502 -10546.502 286.36503 286.36503 28305.284 28305.284 -587.17244 -587.17244 Loop time of 13.3134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.490 ns/day, 3.698 hours/ns, 75.112 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 | 12.826 | 12.826 | 12.826 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089944 | 0.089944 | 0.089944 | 0.0 | 0.68 Output | 0.00014891 | 0.00014891 | 0.00014891 | 0.0 | 0.00 Modify | 0.33869 | 0.33869 | 0.33869 | 0.0 | 2.54 Other | | 0.05834 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137128.0 ave 137128 max 137128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137128 Ave neighs/atom = 68.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392619448832, Press = 0.00464114856524569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -10472.508 -10472.508 -10546.502 -10546.502 286.36503 286.36503 28305.284 28305.284 -587.17244 -587.17244 252000 -10468.75 -10468.75 -10545.451 -10545.451 296.83832 296.83832 28267.479 28267.479 2158.0442 2158.0442 Loop time of 13.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 6.295 ns/day, 3.813 hours/ns, 72.858 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 | 13.224 | 13.224 | 13.224 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092085 | 0.092085 | 0.092085 | 0.0 | 0.67 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.34854 | 0.34854 | 0.34854 | 0.0 | 2.54 Other | | 0.06024 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137026.0 ave 137026 max 137026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137026 Ave neighs/atom = 68.513000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390261015231, Press = 0.161266273101919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -10468.75 -10468.75 -10545.451 -10545.451 296.83832 296.83832 28267.479 28267.479 2158.0442 2158.0442 253000 -10462.861 -10462.861 -10541.371 -10541.371 303.84143 303.84143 28349.619 28349.619 -1583.798 -1583.798 Loop time of 13.8628 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.136 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 | 13.356 | 13.356 | 13.356 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09347 | 0.09347 | 0.09347 | 0.0 | 0.67 Output | 0.00015645 | 0.00015645 | 0.00015645 | 0.0 | 0.00 Modify | 0.3527 | 0.3527 | 0.3527 | 0.0 | 2.54 Other | | 0.06037 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137370.0 ave 137370 max 137370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137370 Ave neighs/atom = 68.685000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397282412946, Press = 0.162075907813799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -10462.861 -10462.861 -10541.371 -10541.371 303.84143 303.84143 28349.619 28349.619 -1583.798 -1583.798 254000 -10468.71 -10468.71 -10542.475 -10542.475 285.47977 285.47977 28297.246 28297.246 1166.5364 1166.5364 Loop time of 13.3962 on 1 procs for 1000 steps with 2000 atoms Performance: 6.450 ns/day, 3.721 hours/ns, 74.648 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.908 | 12.908 | 12.908 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090372 | 0.090372 | 0.090372 | 0.0 | 0.67 Output | 0.00014778 | 0.00014778 | 0.00014778 | 0.0 | 0.00 Modify | 0.33989 | 0.33989 | 0.33989 | 0.0 | 2.54 Other | | 0.05825 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137172.0 ave 137172 max 137172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137172 Ave neighs/atom = 68.586000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400880619909, Press = -0.0371761877339972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -10468.71 -10468.71 -10542.475 -10542.475 285.47977 285.47977 28297.246 28297.246 1166.5364 1166.5364 255000 -10468.858 -10468.858 -10545.442 -10545.442 296.38862 296.38862 28261.832 28261.832 2428.6541 2428.6541 Loop time of 13.1519 on 1 procs for 1000 steps with 2000 atoms Performance: 6.569 ns/day, 3.653 hours/ns, 76.035 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.671 | 12.671 | 12.671 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089171 | 0.089171 | 0.089171 | 0.0 | 0.68 Output | 0.00014609 | 0.00014609 | 0.00014609 | 0.0 | 0.00 Modify | 0.33351 | 0.33351 | 0.33351 | 0.0 | 2.54 Other | | 0.05762 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137398.0 ave 137398 max 137398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137398 Ave neighs/atom = 68.699000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402033797274, Press = 0.266215171174628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -10468.858 -10468.858 -10545.442 -10545.442 296.38862 296.38862 28261.832 28261.832 2428.6541 2428.6541 256000 -10467.782 -10467.782 -10543.799 -10543.799 294.19437 294.19437 28322.715 28322.715 -730.58017 -730.58017 Loop time of 13.482 on 1 procs for 1000 steps with 2000 atoms Performance: 6.409 ns/day, 3.745 hours/ns, 74.173 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 | 12.99 | 12.99 | 12.99 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091179 | 0.091179 | 0.091179 | 0.0 | 0.68 Output | 0.00014755 | 0.00014755 | 0.00014755 | 0.0 | 0.00 Modify | 0.34071 | 0.34071 | 0.34071 | 0.0 | 2.53 Other | | 0.05971 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137550.0 ave 137550 max 137550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137550 Ave neighs/atom = 68.775000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396445501585, Press = 0.163684117730055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -10467.782 -10467.782 -10543.799 -10543.799 294.19437 294.19437 28322.715 28322.715 -730.58017 -730.58017 257000 -10467.384 -10467.384 -10544.524 -10544.524 298.54062 298.54062 28309.649 28309.649 -204.56926 -204.56926 Loop time of 13.148 on 1 procs for 1000 steps with 2000 atoms Performance: 6.571 ns/day, 3.652 hours/ns, 76.057 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 | 12.668 | 12.668 | 12.668 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088219 | 0.088219 | 0.088219 | 0.0 | 0.67 Output | 0.00014815 | 0.00014815 | 0.00014815 | 0.0 | 0.00 Modify | 0.33368 | 0.33368 | 0.33368 | 0.0 | 2.54 Other | | 0.05796 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137432.0 ave 137432 max 137432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137432 Ave neighs/atom = 68.716000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389699065226, Press = 0.0467998178425489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -10467.384 -10467.384 -10544.524 -10544.524 298.54062 298.54062 28309.649 28309.649 -204.56926 -204.56926 258000 -10463.518 -10463.518 -10542.227 -10542.227 304.61021 304.61021 28309.247 28309.247 797.50233 797.50233 Loop time of 13.2204 on 1 procs for 1000 steps with 2000 atoms Performance: 6.535 ns/day, 3.672 hours/ns, 75.641 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.739 | 12.739 | 12.739 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08926 | 0.08926 | 0.08926 | 0.0 | 0.68 Output | 0.00019875 | 0.00019875 | 0.00019875 | 0.0 | 0.00 Modify | 0.3337 | 0.3337 | 0.3337 | 0.0 | 2.52 Other | | 0.05868 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137242.0 ave 137242 max 137242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137242 Ave neighs/atom = 68.621000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386112632449, Press = 0.0993498244683122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -10463.518 -10463.518 -10542.227 -10542.227 304.61021 304.61021 28309.247 28309.247 797.50233 797.50233 259000 -10469.128 -10469.128 -10543.54 -10543.54 287.9834 287.9834 28291.825 28291.825 960.51918 960.51918 Loop time of 13.3539 on 1 procs for 1000 steps with 2000 atoms Performance: 6.470 ns/day, 3.709 hours/ns, 74.884 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 | 12.865 | 12.865 | 12.865 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090137 | 0.090137 | 0.090137 | 0.0 | 0.67 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.33935 | 0.33935 | 0.33935 | 0.0 | 2.54 Other | | 0.05909 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137396.0 ave 137396 max 137396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137396 Ave neighs/atom = 68.698000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391020155733, Press = 0.204752945104785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -10469.128 -10469.128 -10543.54 -10543.54 287.9834 287.9834 28291.825 28291.825 960.51918 960.51918 260000 -10465.149 -10465.149 -10542.856 -10542.856 300.73596 300.73596 28364.432 28364.432 -2586.2992 -2586.2992 Loop time of 13.4404 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.733 hours/ns, 74.402 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 | 12.95 | 12.95 | 12.95 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090834 | 0.090834 | 0.090834 | 0.0 | 0.68 Output | 0.00014833 | 0.00014833 | 0.00014833 | 0.0 | 0.00 Modify | 0.34051 | 0.34051 | 0.34051 | 0.0 | 2.53 Other | | 0.05935 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137650.0 ave 137650 max 137650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137650 Ave neighs/atom = 68.825000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394585643404, Press = 0.0413392258112846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -10465.149 -10465.149 -10542.856 -10542.856 300.73596 300.73596 28364.432 28364.432 -2586.2992 -2586.2992 261000 -10468.627 -10468.627 -10542.749 -10542.749 286.85869 286.85869 28300.679 28300.679 826.26279 826.26279 Loop time of 13.0972 on 1 procs for 1000 steps with 2000 atoms Performance: 6.597 ns/day, 3.638 hours/ns, 76.352 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 | 12.616 | 12.616 | 12.616 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089255 | 0.089255 | 0.089255 | 0.0 | 0.68 Output | 0.00014587 | 0.00014587 | 0.00014587 | 0.0 | 0.00 Modify | 0.33391 | 0.33391 | 0.33391 | 0.0 | 2.55 Other | | 0.05803 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136764.0 ave 136764 max 136764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136764 Ave neighs/atom = 68.382000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397119438325, Press = -0.150323490244806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -10468.627 -10468.627 -10542.749 -10542.749 286.85869 286.85869 28300.679 28300.679 826.26279 826.26279 262000 -10465.748 -10465.748 -10544.34 -10544.34 304.15921 304.15921 28257.216 28257.216 2803.8668 2803.8668 Loop time of 13.1229 on 1 procs for 1000 steps with 2000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.203 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 | 12.644 | 12.644 | 12.644 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088375 | 0.088375 | 0.088375 | 0.0 | 0.67 Output | 0.00014693 | 0.00014693 | 0.00014693 | 0.0 | 0.00 Modify | 0.33225 | 0.33225 | 0.33225 | 0.0 | 2.53 Other | | 0.05768 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137560.0 ave 137560 max 137560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137560 Ave neighs/atom = 68.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407610167758, Press = 0.134556579739091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -10465.748 -10465.748 -10544.34 -10544.34 304.15921 304.15921 28257.216 28257.216 2803.8668 2803.8668 263000 -10468.242 -10468.242 -10543.831 -10543.831 292.53977 292.53977 28317.37 28317.37 -722.97606 -722.97606 Loop time of 13.3205 on 1 procs for 1000 steps with 2000 atoms Performance: 6.486 ns/day, 3.700 hours/ns, 75.072 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 | 12.835 | 12.835 | 12.835 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090494 | 0.090494 | 0.090494 | 0.0 | 0.68 Output | 0.00014624 | 0.00014624 | 0.00014624 | 0.0 | 0.00 Modify | 0.33606 | 0.33606 | 0.33606 | 0.0 | 2.52 Other | | 0.05887 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137842.0 ave 137842 max 137842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137842 Ave neighs/atom = 68.921000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409899337825, Press = 0.324786205596478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -10468.242 -10468.242 -10543.831 -10543.831 292.53977 292.53977 28317.37 28317.37 -722.97606 -722.97606 264000 -10465.635 -10465.635 -10542.096 -10542.096 295.91269 295.91269 28330.945 28330.945 -562.96426 -562.96426 Loop time of 13.1767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.557 ns/day, 3.660 hours/ns, 75.891 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 | 12.696 | 12.696 | 12.696 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089457 | 0.089457 | 0.089457 | 0.0 | 0.68 Output | 0.00019985 | 0.00019985 | 0.00019985 | 0.0 | 0.00 Modify | 0.33277 | 0.33277 | 0.33277 | 0.0 | 2.53 Other | | 0.05781 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137304.0 ave 137304 max 137304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137304 Ave neighs/atom = 68.652000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408249964966, Press = 0.0209990030526982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -10465.635 -10465.635 -10542.096 -10542.096 295.91269 295.91269 28330.945 28330.945 -562.96426 -562.96426 265000 -10467.864 -10467.864 -10545.02 -10545.02 298.60082 298.60082 28305.775 28305.775 -264.98051 -264.98051 Loop time of 13.1289 on 1 procs for 1000 steps with 2000 atoms Performance: 6.581 ns/day, 3.647 hours/ns, 76.168 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 | 12.648 | 12.648 | 12.648 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089545 | 0.089545 | 0.089545 | 0.0 | 0.68 Output | 0.00014649 | 0.00014649 | 0.00014649 | 0.0 | 0.00 Modify | 0.33427 | 0.33427 | 0.33427 | 0.0 | 2.55 Other | | 0.05743 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137196.0 ave 137196 max 137196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137196 Ave neighs/atom = 68.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410544775454, Press = 0.0226005705355239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -10467.864 -10467.864 -10545.02 -10545.02 298.60082 298.60082 28305.775 28305.775 -264.98051 -264.98051 266000 -10469.712 -10469.712 -10546.126 -10546.126 295.73064 295.73064 28281.71 28281.71 793.55625 793.55625 Loop time of 13.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.149 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 | 12.653 | 12.653 | 12.653 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088497 | 0.088497 | 0.088497 | 0.0 | 0.67 Output | 0.00019852 | 0.00019852 | 0.00019852 | 0.0 | 0.00 Modify | 0.33237 | 0.33237 | 0.33237 | 0.0 | 2.53 Other | | 0.05816 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137120.0 ave 137120 max 137120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137120 Ave neighs/atom = 68.560000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418148941155, Press = 0.0307274902172011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -10469.712 -10469.712 -10546.126 -10546.126 295.73064 295.73064 28281.71 28281.71 793.55625 793.55625 267000 -10467.409 -10467.409 -10544.189 -10544.189 297.14863 297.14863 28252.838 28252.838 2981.7628 2981.7628 Loop time of 13.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.589 ns/day, 3.643 hours/ns, 76.259 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 | 12.636 | 12.636 | 12.636 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088839 | 0.088839 | 0.088839 | 0.0 | 0.68 Output | 0.00014679 | 0.00014679 | 0.00014679 | 0.0 | 0.00 Modify | 0.33106 | 0.33106 | 0.33106 | 0.0 | 2.52 Other | | 0.05765 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137384.0 ave 137384 max 137384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137384 Ave neighs/atom = 68.692000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415985314286, Press = 0.403158435343093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -10467.409 -10467.409 -10544.189 -10544.189 297.14863 297.14863 28252.838 28252.838 2981.7628 2981.7628 268000 -10470.092 -10470.092 -10543.705 -10543.705 284.8922 284.8922 28345.081 28345.081 -2184.3391 -2184.3391 Loop time of 13.181 on 1 procs for 1000 steps with 2000 atoms Performance: 6.555 ns/day, 3.661 hours/ns, 75.867 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089229 | 0.089229 | 0.089229 | 0.0 | 0.68 Output | 0.00014611 | 0.00014611 | 0.00014611 | 0.0 | 0.00 Modify | 0.33343 | 0.33343 | 0.33343 | 0.0 | 2.53 Other | | 0.05921 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137862.0 ave 137862 max 137862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137862 Ave neighs/atom = 68.931000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404157688056, Press = 0.241909722437443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -10470.092 -10470.092 -10543.705 -10543.705 284.8922 284.8922 28345.081 28345.081 -2184.3391 -2184.3391 269000 -10468.505 -10468.505 -10544.234 -10544.234 293.07905 293.07905 28324.501 28324.501 -836.43525 -836.43525 Loop time of 13.1333 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.143 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 | 12.653 | 12.653 | 12.653 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089276 | 0.089276 | 0.089276 | 0.0 | 0.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.33214 | 0.33214 | 0.33214 | 0.0 | 2.53 Other | | 0.05857 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137048.0 ave 137048 max 137048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137048 Ave neighs/atom = 68.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401568505681, Press = -0.0408438400925183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -10468.505 -10468.505 -10544.234 -10544.234 293.07905 293.07905 28324.501 28324.501 -836.43525 -836.43525 270000 -10467.413 -10467.413 -10543.348 -10543.348 293.87667 293.87667 28260.513 28260.513 2500.7504 2500.7504 Loop time of 13.212 on 1 procs for 1000 steps with 2000 atoms Performance: 6.539 ns/day, 3.670 hours/ns, 75.689 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 | 12.729 | 12.729 | 12.729 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089112 | 0.089112 | 0.089112 | 0.0 | 0.67 Output | 0.00019733 | 0.00019733 | 0.00019733 | 0.0 | 0.00 Modify | 0.33582 | 0.33582 | 0.33582 | 0.0 | 2.54 Other | | 0.05838 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137162.0 ave 137162 max 137162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137162 Ave neighs/atom = 68.581000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395311256017, Press = 0.191619519981741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -10467.413 -10467.413 -10543.348 -10543.348 293.87667 293.87667 28260.513 28260.513 2500.7504 2500.7504 271000 -10468.91 -10468.91 -10543.442 -10543.442 288.44566 288.44566 28338.9 28338.9 -1748.8933 -1748.8933 Loop time of 13.7767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.586 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 | 13.274 | 13.274 | 13.274 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092136 | 0.092136 | 0.092136 | 0.0 | 0.67 Output | 0.00021429 | 0.00021429 | 0.00021429 | 0.0 | 0.00 Modify | 0.35016 | 0.35016 | 0.35016 | 0.0 | 2.54 Other | | 0.06 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137896.0 ave 137896 max 137896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137896 Ave neighs/atom = 68.948000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398209228275, Press = 0.19554090107583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -10468.91 -10468.91 -10543.442 -10543.442 288.44566 288.44566 28338.9 28338.9 -1748.8933 -1748.8933 272000 -10467.886 -10467.886 -10543.842 -10543.842 293.95883 293.95883 28316.393 28316.393 -197.21678 -197.21678 Loop time of 13.5225 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.756 hours/ns, 73.951 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 | 13.028 | 13.028 | 13.028 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092273 | 0.092273 | 0.092273 | 0.0 | 0.68 Output | 0.00014582 | 0.00014582 | 0.00014582 | 0.0 | 0.00 Modify | 0.34294 | 0.34294 | 0.34294 | 0.0 | 2.54 Other | | 0.05937 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137136.0 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 68.568000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400374078228, Press = -0.016730366805729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -10467.886 -10467.886 -10543.842 -10543.842 293.95883 293.95883 28316.393 28316.393 -197.21678 -197.21678 273000 -10470.963 -10470.963 -10544.202 -10544.202 283.44116 283.44116 28273.366 28273.366 2003.0473 2003.0473 Loop time of 13.2456 on 1 procs for 1000 steps with 2000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.497 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 | 12.764 | 12.764 | 12.764 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090154 | 0.090154 | 0.090154 | 0.0 | 0.68 Output | 0.00015445 | 0.00015445 | 0.00015445 | 0.0 | 0.00 Modify | 0.33352 | 0.33352 | 0.33352 | 0.0 | 2.52 Other | | 0.05818 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137124.0 ave 137124 max 137124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137124 Ave neighs/atom = 68.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40087683904, Press = 0.196945777630251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -10470.963 -10470.963 -10544.202 -10544.202 283.44116 283.44116 28273.366 28273.366 2003.0473 2003.0473 274000 -10467.915 -10467.915 -10541.234 -10541.234 283.75399 283.75399 28326.323 28326.323 -415.32886 -415.32886 Loop time of 13.2014 on 1 procs for 1000 steps with 2000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.750 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.721 | 12.721 | 12.721 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088742 | 0.088742 | 0.088742 | 0.0 | 0.67 Output | 0.00014955 | 0.00014955 | 0.00014955 | 0.0 | 0.00 Modify | 0.3334 | 0.3334 | 0.3334 | 0.0 | 2.53 Other | | 0.05834 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137418.0 ave 137418 max 137418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137418 Ave neighs/atom = 68.709000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398356514422, Press = 0.16897832632526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -10467.915 -10467.915 -10541.234 -10541.234 283.75399 283.75399 28326.323 28326.323 -415.32886 -415.32886 275000 -10467.275 -10467.275 -10543.099 -10543.099 293.44676 293.44676 28343.692 28343.692 -1678.4102 -1678.4102 Loop time of 13.4191 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.728 hours/ns, 74.521 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 | 12.93 | 12.93 | 12.93 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09093 | 0.09093 | 0.09093 | 0.0 | 0.68 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.33889 | 0.33889 | 0.33889 | 0.0 | 2.53 Other | | 0.05883 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137538.0 ave 137538 max 137538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137538 Ave neighs/atom = 68.769000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388177500976, Press = -0.0943570770669654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -10467.275 -10467.275 -10543.099 -10543.099 293.44676 293.44676 28343.692 28343.692 -1678.4102 -1678.4102 276000 -10469.004 -10469.004 -10546.383 -10546.383 299.46711 299.46711 28244.933 28244.933 3161.8328 3161.8328 Loop time of 13.3885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.691 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 | 12.899 | 12.899 | 12.899 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090608 | 0.090608 | 0.090608 | 0.0 | 0.68 Output | 0.00019531 | 0.00019531 | 0.00019531 | 0.0 | 0.00 Modify | 0.33949 | 0.33949 | 0.33949 | 0.0 | 2.54 Other | | 0.05902 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136904.0 ave 136904 max 136904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136904 Ave neighs/atom = 68.452000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397305603669, Press = -0.0136731373145988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -10469.004 -10469.004 -10546.383 -10546.383 299.46711 299.46711 28244.933 28244.933 3161.8328 3161.8328 277000 -10465.951 -10465.951 -10540.784 -10540.784 289.6114 289.6114 28314.623 28314.623 245.65084 245.65084 Loop time of 13.1697 on 1 procs for 1000 steps with 2000 atoms Performance: 6.561 ns/day, 3.658 hours/ns, 75.932 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.69 | 12.69 | 12.69 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089407 | 0.089407 | 0.089407 | 0.0 | 0.68 Output | 0.00014631 | 0.00014631 | 0.00014631 | 0.0 | 0.00 Modify | 0.33213 | 0.33213 | 0.33213 | 0.0 | 2.52 Other | | 0.05819 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137686.0 ave 137686 max 137686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137686 Ave neighs/atom = 68.843000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40052823417, Press = 0.269296674218121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -10465.951 -10465.951 -10540.784 -10540.784 289.6114 289.6114 28314.623 28314.623 245.65084 245.65084 278000 -10469.421 -10469.421 -10542.533 -10542.533 282.9538 282.9538 28319.794 28319.794 -466.84047 -466.84047 Loop time of 13.4079 on 1 procs for 1000 steps with 2000 atoms Performance: 6.444 ns/day, 3.724 hours/ns, 74.583 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 | 12.918 | 12.918 | 12.918 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09102 | 0.09102 | 0.09102 | 0.0 | 0.68 Output | 0.00014658 | 0.00014658 | 0.00014658 | 0.0 | 0.00 Modify | 0.33975 | 0.33975 | 0.33975 | 0.0 | 2.53 Other | | 0.05863 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137338.0 ave 137338 max 137338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137338 Ave neighs/atom = 68.669000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40351842424, Press = 0.0102446362162867 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -10469.421 -10469.421 -10542.533 -10542.533 282.9538 282.9538 28319.794 28319.794 -466.84047 -466.84047 279000 -10465.575 -10465.575 -10542.706 -10542.706 298.50459 298.50459 28298.694 28298.694 1073.1689 1073.1689 Loop time of 13.2162 on 1 procs for 1000 steps with 2000 atoms Performance: 6.537 ns/day, 3.671 hours/ns, 75.665 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 | 12.737 | 12.737 | 12.737 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089153 | 0.089153 | 0.089153 | 0.0 | 0.67 Output | 0.00019445 | 0.00019445 | 0.00019445 | 0.0 | 0.00 Modify | 0.33261 | 0.33261 | 0.33261 | 0.0 | 2.52 Other | | 0.05775 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137444.0 ave 137444 max 137444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137444 Ave neighs/atom = 68.722000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402520451388, Press = 0.155693806677137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -10465.575 -10465.575 -10542.706 -10542.706 298.50459 298.50459 28298.694 28298.694 1073.1689 1073.1689 280000 -10470.215 -10470.215 -10545.288 -10545.288 290.53993 290.53993 28310.847 28310.847 -406.2413 -406.2413 Loop time of 13.201 on 1 procs for 1000 steps with 2000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.752 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 | 12.718 | 12.718 | 12.718 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089427 | 0.089427 | 0.089427 | 0.0 | 0.68 Output | 0.0001549 | 0.0001549 | 0.0001549 | 0.0 | 0.00 Modify | 0.33493 | 0.33493 | 0.33493 | 0.0 | 2.54 Other | | 0.05842 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137536.0 ave 137536 max 137536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137536 Ave neighs/atom = 68.768000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406379680531, Press = 0.152780175344707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -10470.215 -10470.215 -10545.288 -10545.288 290.53993 290.53993 28310.847 28310.847 -406.2413 -406.2413 281000 -10464.367 -10464.367 -10540.6 -10540.6 295.02672 295.02672 28324.77 28324.77 -41.628762 -41.628762 Loop time of 13.2044 on 1 procs for 1000 steps with 2000 atoms Performance: 6.543 ns/day, 3.668 hours/ns, 75.732 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 | 12.722 | 12.722 | 12.722 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090087 | 0.090087 | 0.090087 | 0.0 | 0.68 Output | 0.00014765 | 0.00014765 | 0.00014765 | 0.0 | 0.00 Modify | 0.33454 | 0.33454 | 0.33454 | 0.0 | 2.53 Other | | 0.05808 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137248.0 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410662198523, Press = 0.00763457191141227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -10464.367 -10464.367 -10540.6 -10540.6 295.02672 295.02672 28324.77 28324.77 -41.628762 -41.628762 282000 -10469.019 -10469.019 -10545.5 -10545.5 295.98922 295.98922 28294.57 28294.57 675.16515 675.16515 Loop time of 13.1723 on 1 procs for 1000 steps with 2000 atoms Performance: 6.559 ns/day, 3.659 hours/ns, 75.917 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 | 12.692 | 12.692 | 12.692 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088604 | 0.088604 | 0.088604 | 0.0 | 0.67 Output | 0.00014654 | 0.00014654 | 0.00014654 | 0.0 | 0.00 Modify | 0.33357 | 0.33357 | 0.33357 | 0.0 | 2.53 Other | | 0.05809 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137578.0 ave 137578 max 137578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137578 Ave neighs/atom = 68.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415138100718, Press = 0.183468696115727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -10469.019 -10469.019 -10545.5 -10545.5 295.98922 295.98922 28294.57 28294.57 675.16515 675.16515 283000 -10470.599 -10470.599 -10543.737 -10543.737 283.05285 283.05285 28332.632 28332.632 -1181.1041 -1181.1041 Loop time of 13.1168 on 1 procs for 1000 steps with 2000 atoms Performance: 6.587 ns/day, 3.644 hours/ns, 76.238 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 | 12.635 | 12.635 | 12.635 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088822 | 0.088822 | 0.088822 | 0.0 | 0.68 Output | 0.00014635 | 0.00014635 | 0.00014635 | 0.0 | 0.00 Modify | 0.33388 | 0.33388 | 0.33388 | 0.0 | 2.55 Other | | 0.05859 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137218.0 ave 137218 max 137218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137218 Ave neighs/atom = 68.609000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416915170075, Press = 0.185217299666459 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -10470.599 -10470.599 -10543.737 -10543.737 283.05285 283.05285 28332.632 28332.632 -1181.1041 -1181.1041 284000 -10468.423 -10468.423 -10541.878 -10541.878 284.27779 284.27779 28324.276 28324.276 -450.06104 -450.06104 Loop time of 13.1177 on 1 procs for 1000 steps with 2000 atoms Performance: 6.587 ns/day, 3.644 hours/ns, 76.233 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08884 | 0.08884 | 0.08884 | 0.0 | 0.68 Output | 0.00014716 | 0.00014716 | 0.00014716 | 0.0 | 0.00 Modify | 0.33262 | 0.33262 | 0.33262 | 0.0 | 2.54 Other | | 0.05811 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137010.0 ave 137010 max 137010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137010 Ave neighs/atom = 68.505000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406052206362, Press = -0.180566450975335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -10468.423 -10468.423 -10541.878 -10541.878 284.27779 284.27779 28324.276 28324.276 -450.06104 -450.06104 285000 -10471.54 -10471.54 -10544.803 -10544.803 283.53588 283.53588 28278.91 28278.91 1022.9498 1022.9498 Loop time of 13.1984 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.666 hours/ns, 75.767 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 | 12.717 | 12.717 | 12.717 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089596 | 0.089596 | 0.089596 | 0.0 | 0.68 Output | 0.00014742 | 0.00014742 | 0.00014742 | 0.0 | 0.00 Modify | 0.334 | 0.334 | 0.334 | 0.0 | 2.53 Other | | 0.05792 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137390.0 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 68.695000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402025590718, Press = 0.0426787215826935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -10471.54 -10471.54 -10544.803 -10544.803 283.53588 283.53588 28278.91 28278.91 1022.9498 1022.9498 286000 -10468.139 -10468.139 -10543.943 -10543.943 293.3691 293.3691 28325.451 28325.451 -974.53709 -974.53709 Loop time of 13.3941 on 1 procs for 1000 steps with 2000 atoms Performance: 6.451 ns/day, 3.721 hours/ns, 74.660 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 | 12.906 | 12.906 | 12.906 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090043 | 0.090043 | 0.090043 | 0.0 | 0.67 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.33894 | 0.33894 | 0.33894 | 0.0 | 2.53 Other | | 0.05875 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137572.0 ave 137572 max 137572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137572 Ave neighs/atom = 68.786000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398750335413, Press = 0.188898975027297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -10468.139 -10468.139 -10543.943 -10543.943 293.3691 293.3691 28325.451 28325.451 -974.53709 -974.53709 287000 -10467.398 -10467.398 -10544.39 -10544.39 297.96943 297.96943 28324.229 28324.229 -587.93143 -587.93143 Loop time of 13.1443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.573 ns/day, 3.651 hours/ns, 76.079 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08884 | 0.08884 | 0.08884 | 0.0 | 0.68 Output | 0.00019912 | 0.00019912 | 0.00019912 | 0.0 | 0.00 Modify | 0.33383 | 0.33383 | 0.33383 | 0.0 | 2.54 Other | | 0.05836 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137162.0 ave 137162 max 137162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137162 Ave neighs/atom = 68.581000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395314678113, Press = 0.0262416650284551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -10467.398 -10467.398 -10544.39 -10544.39 297.96943 297.96943 28324.229 28324.229 -587.93143 -587.93143 288000 -10469.765 -10469.765 -10544.89 -10544.89 290.74002 290.74002 28289.716 28289.716 755.52889 755.52889 Loop time of 13.182 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.861 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 | 12.7 | 12.7 | 12.7 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089358 | 0.089358 | 0.089358 | 0.0 | 0.68 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.33407 | 0.33407 | 0.33407 | 0.0 | 2.53 Other | | 0.05847 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137158.0 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 68.579000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391199788556, Press = -0.0156667782580028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -10469.765 -10469.765 -10544.89 -10544.89 290.74002 290.74002 28289.716 28289.716 755.52889 755.52889 289000 -10468.838 -10468.838 -10544.277 -10544.277 291.95619 291.95619 28307.355 28307.355 123.5973 123.5973 Loop time of 13.2581 on 1 procs for 1000 steps with 2000 atoms Performance: 6.517 ns/day, 3.683 hours/ns, 75.426 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 | 12.774 | 12.774 | 12.774 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089874 | 0.089874 | 0.089874 | 0.0 | 0.68 Output | 0.00014625 | 0.00014625 | 0.00014625 | 0.0 | 0.00 Modify | 0.33571 | 0.33571 | 0.33571 | 0.0 | 2.53 Other | | 0.05851 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137438.0 ave 137438 max 137438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137438 Ave neighs/atom = 68.719000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378308885388, Press = 0.24723596685266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -10468.838 -10468.838 -10544.277 -10544.277 291.95619 291.95619 28307.355 28307.355 123.5973 123.5973 290000 -10468.919 -10468.919 -10542.574 -10542.574 285.05409 285.05409 28344.654 28344.654 -1658.8522 -1658.8522 Loop time of 13.1388 on 1 procs for 1000 steps with 2000 atoms Performance: 6.576 ns/day, 3.650 hours/ns, 76.111 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 | 12.658 | 12.658 | 12.658 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0889 | 0.0889 | 0.0889 | 0.0 | 0.68 Output | 0.0001474 | 0.0001474 | 0.0001474 | 0.0 | 0.00 Modify | 0.33327 | 0.33327 | 0.33327 | 0.0 | 2.54 Other | | 0.05833 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137238.0 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378404277262, Press = 0.00891098780736264 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -10468.919 -10468.919 -10542.574 -10542.574 285.05409 285.05409 28344.654 28344.654 -1658.8522 -1658.8522 291000 -10466.592 -10466.592 -10543.436 -10543.436 297.39118 297.39118 28265.401 28265.401 2454.8148 2454.8148 Loop time of 13.1244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.583 ns/day, 3.646 hours/ns, 76.194 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 | 12.646 | 12.646 | 12.646 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089115 | 0.089115 | 0.089115 | 0.0 | 0.68 Output | 0.0001465 | 0.0001465 | 0.0001465 | 0.0 | 0.00 Modify | 0.33146 | 0.33146 | 0.33146 | 0.0 | 2.53 Other | | 0.05771 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136910.0 ave 136910 max 136910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136910 Ave neighs/atom = 68.455000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380299973742, Press = -0.116881629166053 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -10466.592 -10466.592 -10543.436 -10543.436 297.39118 297.39118 28265.401 28265.401 2454.8148 2454.8148 292000 -10468.801 -10468.801 -10544.587 -10544.587 293.30014 293.30014 28259.072 28259.072 2618.408 2618.408 Loop time of 13.1949 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.787 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.712 | 12.712 | 12.712 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088957 | 0.088957 | 0.088957 | 0.0 | 0.67 Output | 0.00014829 | 0.00014829 | 0.00014829 | 0.0 | 0.00 Modify | 0.33525 | 0.33525 | 0.33525 | 0.0 | 2.54 Other | | 0.05843 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137774.0 ave 137774 max 137774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137774 Ave neighs/atom = 68.887000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380397099816, Press = 0.325972414972718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -10468.801 -10468.801 -10544.587 -10544.587 293.30014 293.30014 28259.072 28259.072 2618.408 2618.408 293000 -10467.981 -10467.981 -10542.793 -10542.793 289.531 289.531 28355.894 28355.894 -2436.3205 -2436.3205 Loop time of 13.2557 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.439 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 | 12.772 | 12.772 | 12.772 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089342 | 0.089342 | 0.089342 | 0.0 | 0.67 Output | 0.00014698 | 0.00014698 | 0.00014698 | 0.0 | 0.00 Modify | 0.33593 | 0.33593 | 0.33593 | 0.0 | 2.53 Other | | 0.05872 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137608.0 ave 137608 max 137608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137608 Ave neighs/atom = 68.804000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38970768992, Press = 0.0739891379314335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -10467.981 -10467.981 -10542.793 -10542.793 289.531 289.531 28355.894 28355.894 -2436.3205 -2436.3205 294000 -10467.772 -10467.772 -10542.821 -10542.821 290.45091 290.45091 28295.909 28295.909 745.62128 745.62128 Loop time of 13.2858 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.690 hours/ns, 75.269 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 | 12.801 | 12.801 | 12.801 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089997 | 0.089997 | 0.089997 | 0.0 | 0.68 Output | 0.0001474 | 0.0001474 | 0.0001474 | 0.0 | 0.00 Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 2.53 Other | | 0.05785 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137152.0 ave 137152 max 137152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137152 Ave neighs/atom = 68.576000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387175623389, Press = -0.0506563122071707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -10467.772 -10467.772 -10542.821 -10542.821 290.45091 290.45091 28295.909 28295.909 745.62128 745.62128 295000 -10470.679 -10470.679 -10544.822 -10544.822 286.93813 286.93813 28282.635 28282.635 799.05043 799.05043 Loop time of 13.1862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.552 ns/day, 3.663 hours/ns, 75.837 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 | 12.706 | 12.706 | 12.706 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089631 | 0.089631 | 0.089631 | 0.0 | 0.68 Output | 0.00014616 | 0.00014616 | 0.00014616 | 0.0 | 0.00 Modify | 0.33212 | 0.33212 | 0.33212 | 0.0 | 2.52 Other | | 0.05825 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137772.0 ave 137772 max 137772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137772 Ave neighs/atom = 68.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382080984236, Press = 0.0882627075604279 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -10470.679 -10470.679 -10544.822 -10544.822 286.93813 286.93813 28282.635 28282.635 799.05043 799.05043 296000 -10466.949 -10466.949 -10543.064 -10543.064 294.5708 294.5708 28321.699 28321.699 -723.5894 -723.5894 Loop time of 13.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 6.558 ns/day, 3.660 hours/ns, 75.903 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.693 | 12.693 | 12.693 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089783 | 0.089783 | 0.089783 | 0.0 | 0.68 Output | 0.0001468 | 0.0001468 | 0.0001468 | 0.0 | 0.00 Modify | 0.33307 | 0.33307 | 0.33307 | 0.0 | 2.53 Other | | 0.05837 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137662.0 ave 137662 max 137662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137662 Ave neighs/atom = 68.831000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374128360366, Press = 0.256156367023983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -10466.949 -10466.949 -10543.064 -10543.064 294.5708 294.5708 28321.699 28321.699 -723.5894 -723.5894 297000 -10470.083 -10470.083 -10543.82 -10543.82 285.36726 285.36726 28352.911 28352.911 -2240.792 -2240.792 Loop time of 14.429 on 1 procs for 1000 steps with 2000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.305 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097762 | 0.097762 | 0.097762 | 0.0 | 0.68 Output | 0.00016198 | 0.00016198 | 0.00016198 | 0.0 | 0.00 Modify | 0.36548 | 0.36548 | 0.36548 | 0.0 | 2.53 Other | | 0.06219 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137324.0 ave 137324 max 137324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137324 Ave neighs/atom = 68.662000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373400315951, Press = -0.170561372879399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -10470.083 -10470.083 -10543.82 -10543.82 285.36726 285.36726 28352.911 28352.911 -2240.792 -2240.792 298000 -10469.021 -10469.021 -10545.941 -10545.941 297.69082 297.69082 28254.612 28254.612 2371.3241 2371.3241 Loop time of 14.7226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.869 ns/day, 4.090 hours/ns, 67.923 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.187 | 14.187 | 14.187 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099187 | 0.099187 | 0.099187 | 0.0 | 0.67 Output | 0.00016361 | 0.00016361 | 0.00016361 | 0.0 | 0.00 Modify | 0.37303 | 0.37303 | 0.37303 | 0.0 | 2.53 Other | | 0.06354 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136974.0 ave 136974 max 136974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136974 Ave neighs/atom = 68.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370428687716, Press = -0.053008495348637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -10469.021 -10469.021 -10545.941 -10545.941 297.69082 297.69082 28254.612 28254.612 2371.3241 2371.3241 299000 -10470.374 -10470.374 -10544.897 -10544.897 288.41193 288.41193 28293.33 28293.33 504.03001 504.03001 Loop time of 13.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 6.438 ns/day, 3.728 hours/ns, 74.517 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 | 12.933 | 12.933 | 12.933 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091134 | 0.091134 | 0.091134 | 0.0 | 0.68 Output | 0.00014689 | 0.00014689 | 0.00014689 | 0.0 | 0.00 Modify | 0.33745 | 0.33745 | 0.33745 | 0.0 | 2.51 Other | | 0.0581 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137764.0 ave 137764 max 137764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137764 Ave neighs/atom = 68.882000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369789957062, Press = 0.23992140923886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -10470.374 -10470.374 -10544.897 -10544.897 288.41193 288.41193 28293.33 28293.33 504.03001 504.03001 300000 -10468.248 -10468.248 -10544.84 -10544.84 296.42131 296.42131 28352.465 28352.465 -2491.9961 -2491.9961 Loop time of 13.2295 on 1 procs for 1000 steps with 2000 atoms Performance: 6.531 ns/day, 3.675 hours/ns, 75.589 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 | 12.748 | 12.748 | 12.748 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089479 | 0.089479 | 0.089479 | 0.0 | 0.68 Output | 0.00015457 | 0.00015457 | 0.00015457 | 0.0 | 0.00 Modify | 0.33417 | 0.33417 | 0.33417 | 0.0 | 2.53 Other | | 0.05732 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137450.0 ave 137450 max 137450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137450 Ave neighs/atom = 68.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357411722728, Press = 0.0010603265301548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -10468.248 -10468.248 -10544.84 -10544.84 296.42131 296.42131 28352.465 28352.465 -2491.9961 -2491.9961 301000 -10469.068 -10469.068 -10544.343 -10544.343 291.32175 291.32175 28282.886 28282.886 931.12806 931.12806 Loop time of 13.437 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.422 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 | 12.946 | 12.946 | 12.946 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091604 | 0.091604 | 0.091604 | 0.0 | 0.68 Output | 0.00014697 | 0.00014697 | 0.00014697 | 0.0 | 0.00 Modify | 0.33948 | 0.33948 | 0.33948 | 0.0 | 2.53 Other | | 0.05958 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136772.0 ave 136772 max 136772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136772 Ave neighs/atom = 68.386000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355483084005, Press = -0.0511182986549129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -10469.068 -10469.068 -10544.343 -10544.343 291.32175 291.32175 28282.886 28282.886 931.12806 931.12806 302000 -10465.322 -10465.322 -10543.958 -10543.958 304.33077 304.33077 28271.96 28271.96 2165.0497 2165.0497 Loop time of 13.1956 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.783 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 | 12.713 | 12.713 | 12.713 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089652 | 0.089652 | 0.089652 | 0.0 | 0.68 Output | 0.00014814 | 0.00014814 | 0.00014814 | 0.0 | 0.00 Modify | 0.33409 | 0.33409 | 0.33409 | 0.0 | 2.53 Other | | 0.05907 | | | 0.45 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137668.0 ave 137668 max 137668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137668 Ave neighs/atom = 68.834000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353131838348, Press = 0.201341313366369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -10465.322 -10465.322 -10543.958 -10543.958 304.33077 304.33077 28271.96 28271.96 2165.0497 2165.0497 303000 -10468.076 -10468.076 -10544.528 -10544.528 295.87636 295.87636 28323.561 28323.561 -664.61882 -664.61882 Loop time of 13.1303 on 1 procs for 1000 steps with 2000 atoms Performance: 6.580 ns/day, 3.647 hours/ns, 76.160 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 | 12.65 | 12.65 | 12.65 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088722 | 0.088722 | 0.088722 | 0.0 | 0.68 Output | 0.00014587 | 0.00014587 | 0.00014587 | 0.0 | 0.00 Modify | 0.33427 | 0.33427 | 0.33427 | 0.0 | 2.55 Other | | 0.05722 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137824.0 ave 137824 max 137824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137824 Ave neighs/atom = 68.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358131911523, Press = 0.12220098207419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -10468.076 -10468.076 -10544.528 -10544.528 295.87636 295.87636 28323.561 28323.561 -664.61882 -664.61882 304000 -10469.532 -10469.532 -10544.361 -10544.361 289.59705 289.59705 28323.967 28323.967 -948.42007 -948.42007 Loop time of 13.149 on 1 procs for 1000 steps with 2000 atoms Performance: 6.571 ns/day, 3.652 hours/ns, 76.051 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.669 | 12.669 | 12.669 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088631 | 0.088631 | 0.088631 | 0.0 | 0.67 Output | 0.00014913 | 0.00014913 | 0.00014913 | 0.0 | 0.00 Modify | 0.33308 | 0.33308 | 0.33308 | 0.0 | 2.53 Other | | 0.05823 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136976.0 ave 136976 max 136976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136976 Ave neighs/atom = 68.488000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36033001053, Press = -0.0385896349661918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -10469.532 -10469.532 -10544.361 -10544.361 289.59705 289.59705 28323.967 28323.967 -948.42007 -948.42007 305000 -10467.581 -10467.581 -10545 -10545 299.61938 299.61938 28281.867 28281.867 1150.2431 1150.2431 Loop time of 13.1394 on 1 procs for 1000 steps with 2000 atoms Performance: 6.576 ns/day, 3.650 hours/ns, 76.107 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 | 12.659 | 12.659 | 12.659 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089012 | 0.089012 | 0.089012 | 0.0 | 0.68 Output | 0.00014684 | 0.00014684 | 0.00014684 | 0.0 | 0.00 Modify | 0.33327 | 0.33327 | 0.33327 | 0.0 | 2.54 Other | | 0.05832 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136966.0 ave 136966 max 136966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136966 Ave neighs/atom = 68.483000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361041783796, Press = 0.0136576357727317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -10467.581 -10467.581 -10545 -10545 299.61938 299.61938 28281.867 28281.867 1150.2431 1150.2431 306000 -10468.142 -10468.142 -10543.46 -10543.46 291.48826 291.48826 28285.661 28285.661 1221.9517 1221.9517 Loop time of 13.1294 on 1 procs for 1000 steps with 2000 atoms Performance: 6.581 ns/day, 3.647 hours/ns, 76.165 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 | 12.652 | 12.652 | 12.652 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089186 | 0.089186 | 0.089186 | 0.0 | 0.68 Output | 0.00014681 | 0.00014681 | 0.00014681 | 0.0 | 0.00 Modify | 0.3309 | 0.3309 | 0.3309 | 0.0 | 2.52 Other | | 0.05749 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137386.0 ave 137386 max 137386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137386 Ave neighs/atom = 68.693000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36053937165, Press = 0.295674357371567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -10468.142 -10468.142 -10543.46 -10543.46 291.48826 291.48826 28285.661 28285.661 1221.9517 1221.9517 307000 -10466.972 -10466.972 -10542.48 -10542.48 292.2231 292.2231 28346.717 28346.717 -1980.8859 -1980.8859 Loop time of 13.1208 on 1 procs for 1000 steps with 2000 atoms Performance: 6.585 ns/day, 3.645 hours/ns, 76.215 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 | 12.642 | 12.642 | 12.642 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088391 | 0.088391 | 0.088391 | 0.0 | 0.67 Output | 0.00014585 | 0.00014585 | 0.00014585 | 0.0 | 0.00 Modify | 0.33185 | 0.33185 | 0.33185 | 0.0 | 2.53 Other | | 0.058 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137510.0 ave 137510 max 137510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137510 Ave neighs/atom = 68.755000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355514342959, Press = 0.165460461006497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -10466.972 -10466.972 -10542.48 -10542.48 292.2231 292.2231 28346.717 28346.717 -1980.8859 -1980.8859 308000 -10466.134 -10466.134 -10542.105 -10542.105 294.01913 294.01913 28309.024 28309.024 194.27248 194.27248 Loop time of 13.2885 on 1 procs for 1000 steps with 2000 atoms Performance: 6.502 ns/day, 3.691 hours/ns, 75.253 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 | 12.804 | 12.804 | 12.804 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08997 | 0.08997 | 0.08997 | 0.0 | 0.68 Output | 0.00014736 | 0.00014736 | 0.00014736 | 0.0 | 0.00 Modify | 0.33619 | 0.33619 | 0.33619 | 0.0 | 2.53 Other | | 0.05869 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137234.0 ave 137234 max 137234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137234 Ave neighs/atom = 68.617000 Neighbor list builds = 0 Dangerous builds = 0 28309.1669044725 LAMMPS calculation completed