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 = 3.6200001 3.6200001 3.6200001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200001 36.200001 36.200001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200001 36.200001 36.200001) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47437.9328739587 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47437.933 47437.933 3877.4403 3877.4403 1000 -13803.218 -13803.218 -13975.788 -13975.788 333.84902 333.84902 48053.479 48053.479 2634.8935 2634.8935 Loop time of 29.7407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.624 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.248 | 29.248 | 29.248 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076481 | 0.076481 | 0.076481 | 0.0 | 0.26 Output | 0.00028198 | 0.00028198 | 0.00028198 | 0.0 | 0.00 Modify | 0.34544 | 0.34544 | 0.34544 | 0.0 | 1.16 Other | | 0.07032 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13803.218 -13803.218 -13975.788 -13975.788 333.84902 333.84902 48053.479 48053.479 2634.8935 2634.8935 2000 -13817.674 -13817.674 -13988.49 -13988.49 330.45576 330.45576 48095.164 48095.164 -255.61847 -255.61847 Loop time of 31.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.977 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.757 | 30.757 | 30.757 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078985 | 0.078985 | 0.078985 | 0.0 | 0.25 Output | 0.00015045 | 0.00015045 | 0.00015045 | 0.0 | 0.00 Modify | 0.36509 | 0.36509 | 0.36509 | 0.0 | 1.17 Other | | 0.0705 | | | 0.23 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671938.0 ave 671938 max 671938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671938 Ave neighs/atom = 167.98450 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13817.674 -13817.674 -13988.49 -13988.49 330.45576 330.45576 48095.164 48095.164 -255.61847 -255.61847 3000 -13808.311 -13808.311 -13983.629 -13983.629 339.16343 339.16343 48153.617 48153.617 -1177.0973 -1177.0973 Loop time of 30.6498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.514 hours/ns, 32.627 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.13 | 30.13 | 30.13 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079647 | 0.079647 | 0.079647 | 0.0 | 0.26 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.36366 | 0.36366 | 0.36366 | 0.0 | 1.19 Other | | 0.07628 | | | 0.25 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672156.0 ave 672156 max 672156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672156 Ave neighs/atom = 168.03900 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13808.311 -13808.311 -13983.629 -13983.629 339.16343 339.16343 48153.617 48153.617 -1177.0973 -1177.0973 4000 -13818.276 -13818.276 -13986.869 -13986.869 326.15536 326.15536 48101.232 48101.232 -145.47825 -145.47825 Loop time of 31.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.672 hours/ns, 32.031 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.73 | 30.73 | 30.73 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074533 | 0.074533 | 0.074533 | 0.0 | 0.24 Output | 0.00032981 | 0.00032981 | 0.00032981 | 0.0 | 0.00 Modify | 0.35836 | 0.35836 | 0.35836 | 0.0 | 1.15 Other | | 0.05642 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670448.0 ave 670448 max 670448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670448 Ave neighs/atom = 167.61200 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13818.276 -13818.276 -13986.869 -13986.869 326.15536 326.15536 48101.232 48101.232 -145.47825 -145.47825 5000 -13809.383 -13809.383 -13982.607 -13982.607 335.11431 335.11431 48133.22 48133.22 -487.70181 -487.70181 Loop time of 30.0321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.342 hours/ns, 33.298 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 | 29.547 | 29.547 | 29.547 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074513 | 0.074513 | 0.074513 | 0.0 | 0.25 Output | 0.00011452 | 0.00011452 | 0.00011452 | 0.0 | 0.00 Modify | 0.34689 | 0.34689 | 0.34689 | 0.0 | 1.16 Other | | 0.06398 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672246.0 ave 672246 max 672246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672246 Ave neighs/atom = 168.06150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 339.51097489657, Press = -875.434424215499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13809.383 -13809.383 -13982.607 -13982.607 335.11431 335.11431 48133.22 48133.22 -487.70181 -487.70181 6000 -13813.756 -13813.756 -13986.633 -13986.633 334.44223 334.44223 48081.666 48081.666 350.0513 350.0513 Loop time of 31.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.762 ns/day, 8.691 hours/ns, 31.963 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.756 | 30.756 | 30.756 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093376 | 0.093376 | 0.093376 | 0.0 | 0.30 Output | 0.00011041 | 0.00011041 | 0.00011041 | 0.0 | 0.00 Modify | 0.37127 | 0.37127 | 0.37127 | 0.0 | 1.19 Other | | 0.06503 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671394.0 ave 671394 max 671394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671394 Ave neighs/atom = 167.84850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036825977409, Press = -64.8106759225978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13813.756 -13813.756 -13986.633 -13986.633 334.44223 334.44223 48081.666 48081.666 350.0513 350.0513 7000 -13813.138 -13813.138 -13986.768 -13986.768 335.89946 335.89946 47993.865 47993.865 2876.4231 2876.4231 Loop time of 30.532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.481 hours/ns, 32.752 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.031 | 30.031 | 30.031 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078091 | 0.078091 | 0.078091 | 0.0 | 0.26 Output | 0.00035279 | 0.00035279 | 0.00035279 | 0.0 | 0.00 Modify | 0.36104 | 0.36104 | 0.36104 | 0.0 | 1.18 Other | | 0.06141 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672512.0 ave 672512 max 672512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672512 Ave neighs/atom = 168.12800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368105421969, Press = -21.467009066425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13813.138 -13813.138 -13986.768 -13986.768 335.89946 335.89946 47993.865 47993.865 2876.4231 2876.4231 8000 -13812.593 -13812.593 -13987.138 -13987.138 337.66908 337.66908 48058.897 48058.897 1101.3572 1101.3572 Loop time of 31.5872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.735 ns/day, 8.774 hours/ns, 31.658 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.08 | 31.08 | 31.08 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074925 | 0.074925 | 0.074925 | 0.0 | 0.24 Output | 0.00023791 | 0.00023791 | 0.00023791 | 0.0 | 0.00 Modify | 0.37368 | 0.37368 | 0.37368 | 0.0 | 1.18 Other | | 0.05825 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 674686.0 ave 674686 max 674686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674686 Ave neighs/atom = 168.67150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.147316565471, Press = -9.19700058984857 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13812.593 -13812.593 -13987.138 -13987.138 337.66908 337.66908 48058.897 48058.897 1101.3572 1101.3572 9000 -13814.15 -13814.15 -13985.712 -13985.712 331.89868 331.89868 48105.666 48105.666 -230.94861 -230.94861 Loop time of 30.5342 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.482 hours/ns, 32.750 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.02 | 30.02 | 30.02 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076603 | 0.076603 | 0.076603 | 0.0 | 0.25 Output | 0.00020098 | 0.00020098 | 0.00020098 | 0.0 | 0.00 Modify | 0.36793 | 0.36793 | 0.36793 | 0.0 | 1.20 Other | | 0.06941 | | | 0.23 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672356.0 ave 672356 max 672356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672356 Ave neighs/atom = 168.08900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.664479556355, Press = -12.1431933062709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13814.15 -13814.15 -13985.712 -13985.712 331.89868 331.89868 48105.666 48105.666 -230.94861 -230.94861 10000 -13808.654 -13808.654 -13983.223 -13983.223 337.71664 337.71664 48139.403 48139.403 -793.09013 -793.09013 Loop time of 31.0792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.633 hours/ns, 32.176 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.525 | 30.525 | 30.525 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079981 | 0.079981 | 0.079981 | 0.0 | 0.26 Output | 0.00012144 | 0.00012144 | 0.00012144 | 0.0 | 0.00 Modify | 0.40078 | 0.40078 | 0.40078 | 0.0 | 1.29 Other | | 0.07333 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671790.0 ave 671790 max 671790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671790 Ave neighs/atom = 167.94750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.673241954189, Press = -12.1880017557339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13808.654 -13808.654 -13983.223 -13983.223 337.71664 337.71664 48139.403 48139.403 -793.09013 -793.09013 11000 -13820.347 -13820.347 -13987.063 -13987.063 322.52482 322.52482 48088.998 48088.998 -65.033096 -65.033096 Loop time of 29.8932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.304 hours/ns, 33.452 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.415 | 29.415 | 29.415 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073541 | 0.073541 | 0.073541 | 0.0 | 0.25 Output | 0.00011899 | 0.00011899 | 0.00011899 | 0.0 | 0.00 Modify | 0.34782 | 0.34782 | 0.34782 | 0.0 | 1.16 Other | | 0.05659 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670594.0 ave 670594 max 670594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670594 Ave neighs/atom = 167.64850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477423086184, Press = -16.8997246516526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13820.347 -13820.347 -13987.063 -13987.063 322.52482 322.52482 48088.998 48088.998 -65.033096 -65.033096 12000 -13811.195 -13811.195 -13986.827 -13986.827 339.77244 339.77244 48011.633 48011.633 2438.9087 2438.9087 Loop time of 31.0254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.232 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.517 | 30.517 | 30.517 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075138 | 0.075138 | 0.075138 | 0.0 | 0.24 Output | 0.00024204 | 0.00024204 | 0.00024204 | 0.0 | 0.00 Modify | 0.3735 | 0.3735 | 0.3735 | 0.0 | 1.20 Other | | 0.05945 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672520.0 ave 672520 max 672520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672520 Ave neighs/atom = 168.13000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220693857395, Press = -6.68419338988264 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13811.195 -13811.195 -13986.827 -13986.827 339.77244 339.77244 48011.633 48011.633 2438.9087 2438.9087 13000 -13817.238 -13817.238 -13989.905 -13989.905 334.03677 334.03677 48048.485 48048.485 1023.1286 1023.1286 Loop time of 31.0076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.613 hours/ns, 32.250 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.508 | 30.508 | 30.508 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076082 | 0.076082 | 0.076082 | 0.0 | 0.25 Output | 0.0001315 | 0.0001315 | 0.0001315 | 0.0 | 0.00 Modify | 0.36753 | 0.36753 | 0.36753 | 0.0 | 1.19 Other | | 0.05623 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673862.0 ave 673862 max 673862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673862 Ave neighs/atom = 168.46550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031131731426, Press = 2.80478196742784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13817.238 -13817.238 -13989.905 -13989.905 334.03677 334.03677 48048.485 48048.485 1023.1286 1023.1286 14000 -13812 -13812 -13985.633 -13985.633 335.90366 335.90366 48105.274 48105.274 -68.82865 -68.82865 Loop time of 30.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.464 hours/ns, 32.817 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.98 | 29.98 | 29.98 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078412 | 0.078412 | 0.078412 | 0.0 | 0.26 Output | 0.0002613 | 0.0002613 | 0.0002613 | 0.0 | 0.00 Modify | 0.35284 | 0.35284 | 0.35284 | 0.0 | 1.16 Other | | 0.06022 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673212.0 ave 673212 max 673212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673212 Ave neighs/atom = 168.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864430348237, Press = -2.59227006717858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13812 -13812 -13985.633 -13985.633 335.90366 335.90366 48105.274 48105.274 -68.82865 -68.82865 15000 -13815.257 -13815.257 -13987.748 -13987.748 333.69438 333.69438 48117.571 48117.571 -707.00519 -707.00519 Loop time of 30.3172 on 1 procs for 1000 steps with 4000 atoms Performance: 2.850 ns/day, 8.421 hours/ns, 32.985 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.814 | 29.814 | 29.814 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077305 | 0.077305 | 0.077305 | 0.0 | 0.25 Output | 0.00012988 | 0.00012988 | 0.00012988 | 0.0 | 0.00 Modify | 0.3614 | 0.3614 | 0.3614 | 0.0 | 1.19 Other | | 0.0643 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671946.0 ave 671946 max 671946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671946 Ave neighs/atom = 167.98650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815631557674, Press = -0.357863893353256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13815.257 -13815.257 -13987.748 -13987.748 333.69438 333.69438 48117.571 48117.571 -707.00519 -707.00519 16000 -13813.86 -13813.86 -13985.033 -13985.033 331.14557 331.14557 48161.377 48161.377 -1656.5493 -1656.5493 Loop time of 30.2069 on 1 procs for 1000 steps with 4000 atoms Performance: 2.860 ns/day, 8.391 hours/ns, 33.105 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.7 | 29.7 | 29.7 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076509 | 0.076509 | 0.076509 | 0.0 | 0.25 Output | 0.00012964 | 0.00012964 | 0.00012964 | 0.0 | 0.00 Modify | 0.35842 | 0.35842 | 0.35842 | 0.0 | 1.19 Other | | 0.07215 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671420.0 ave 671420 max 671420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671420 Ave neighs/atom = 167.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982577791467, Press = -6.08466239213747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13813.86 -13813.86 -13985.033 -13985.033 331.14557 331.14557 48161.377 48161.377 -1656.5493 -1656.5493 17000 -13813.724 -13813.724 -13986.117 -13986.117 333.50576 333.50576 48115.252 48115.252 -525.66298 -525.66298 Loop time of 29.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.215 hours/ns, 33.813 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.102 | 29.102 | 29.102 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072197 | 0.072197 | 0.072197 | 0.0 | 0.24 Output | 0.00014665 | 0.00014665 | 0.00014665 | 0.0 | 0.00 Modify | 0.34233 | 0.34233 | 0.34233 | 0.0 | 1.16 Other | | 0.05771 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670570.0 ave 670570 max 670570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670570 Ave neighs/atom = 167.64250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045018025844, Press = -7.60016593002572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13813.724 -13813.724 -13986.117 -13986.117 333.50576 333.50576 48115.252 48115.252 -525.66298 -525.66298 18000 -13803.521 -13803.521 -13978.339 -13978.339 338.19845 338.19845 48090.551 48090.551 1112.1921 1112.1921 Loop time of 29.5259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.058 | 29.058 | 29.058 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07232 | 0.07232 | 0.07232 | 0.0 | 0.24 Output | 0.0001058 | 0.0001058 | 0.0001058 | 0.0 | 0.00 Modify | 0.33899 | 0.33899 | 0.33899 | 0.0 | 1.15 Other | | 0.05624 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672236.0 ave 672236 max 672236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672236 Ave neighs/atom = 168.05900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168715386003, Press = -3.14719804614932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13803.521 -13803.521 -13978.339 -13978.339 338.19845 338.19845 48090.551 48090.551 1112.1921 1112.1921 19000 -13813.29 -13813.29 -13986.399 -13986.399 334.89028 334.89028 48088.461 48088.461 210.78897 210.78897 Loop time of 30.2756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.410 hours/ns, 33.030 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.786 | 29.786 | 29.786 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074941 | 0.074941 | 0.074941 | 0.0 | 0.25 Output | 0.00021246 | 0.00021246 | 0.00021246 | 0.0 | 0.00 Modify | 0.35431 | 0.35431 | 0.35431 | 0.0 | 1.17 Other | | 0.05999 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671482.0 ave 671482 max 671482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671482 Ave neighs/atom = 167.87050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.263374116501, Press = -1.23950393569755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13813.29 -13813.29 -13986.399 -13986.399 334.89028 334.89028 48088.461 48088.461 210.78897 210.78897 20000 -13812.263 -13812.263 -13982.662 -13982.662 329.64907 329.64907 48125.325 48125.325 -257.33947 -257.33947 Loop time of 29.0325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.976 ns/day, 8.065 hours/ns, 34.444 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 | 28.564 | 28.564 | 28.564 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070284 | 0.070284 | 0.070284 | 0.0 | 0.24 Output | 0.00010056 | 0.00010056 | 0.00010056 | 0.0 | 0.00 Modify | 0.3386 | 0.3386 | 0.3386 | 0.0 | 1.17 Other | | 0.05922 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672336.0 ave 672336 max 672336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672336 Ave neighs/atom = 168.08400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236752981473, Press = -1.98349107751973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13812.263 -13812.263 -13982.662 -13982.662 329.64907 329.64907 48125.325 48125.325 -257.33947 -257.33947 21000 -13822.51 -13822.51 -13990.136 -13990.136 324.28325 324.28325 48134.82 48134.82 -1608.9071 -1608.9071 Loop time of 29.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.276 hours/ns, 33.564 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.321 | 29.321 | 29.321 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073425 | 0.073425 | 0.073425 | 0.0 | 0.25 Output | 0.00010695 | 0.00010695 | 0.00010695 | 0.0 | 0.00 Modify | 0.342 | 0.342 | 0.342 | 0.0 | 1.15 Other | | 0.05701 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671450.0 ave 671450 max 671450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671450 Ave neighs/atom = 167.86250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.159945744332, Press = -5.11868233666189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13822.51 -13822.51 -13990.136 -13990.136 324.28325 324.28325 48134.82 48134.82 -1608.9071 -1608.9071 22000 -13812.102 -13812.102 -13982.355 -13982.355 329.36604 329.36604 48098.508 48098.508 451.56997 451.56997 Loop time of 29.2903 on 1 procs for 1000 steps with 4000 atoms Performance: 2.950 ns/day, 8.136 hours/ns, 34.141 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.823 | 28.823 | 28.823 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071955 | 0.071955 | 0.071955 | 0.0 | 0.25 Output | 0.00019417 | 0.00019417 | 0.00019417 | 0.0 | 0.00 Modify | 0.33799 | 0.33799 | 0.33799 | 0.0 | 1.15 Other | | 0.05756 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671314.0 ave 671314 max 671314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671314 Ave neighs/atom = 167.82850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.087276357844, Press = -6.19168711352317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13812.102 -13812.102 -13982.355 -13982.355 329.36604 329.36604 48098.508 48098.508 451.56997 451.56997 23000 -13810.25 -13810.25 -13986.39 -13986.39 340.75471 340.75471 48086.674 48086.674 366.86302 366.86302 Loop time of 28.0081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.780 hours/ns, 35.704 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 | 27.589 | 27.589 | 27.589 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065591 | 0.065591 | 0.065591 | 0.0 | 0.23 Output | 0.00012165 | 0.00012165 | 0.00012165 | 0.0 | 0.00 Modify | 0.30484 | 0.30484 | 0.30484 | 0.0 | 1.09 Other | | 0.04813 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671888.0 ave 671888 max 671888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671888 Ave neighs/atom = 167.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133111300443, Press = -4.52857878921479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13810.25 -13810.25 -13986.39 -13986.39 340.75471 340.75471 48086.674 48086.674 366.86302 366.86302 24000 -13814.049 -13814.049 -13984.476 -13984.476 329.70384 329.70384 48071.628 48071.628 957.26359 957.26359 Loop time of 28.7582 on 1 procs for 1000 steps with 4000 atoms Performance: 3.004 ns/day, 7.988 hours/ns, 34.773 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 | 28.31 | 28.31 | 28.31 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069561 | 0.069561 | 0.069561 | 0.0 | 0.24 Output | 0.00010973 | 0.00010973 | 0.00010973 | 0.0 | 0.00 Modify | 0.32452 | 0.32452 | 0.32452 | 0.0 | 1.13 Other | | 0.05352 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672566.0 ave 672566 max 672566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672566 Ave neighs/atom = 168.14150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.11966407195, Press = -2.74091343507021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13814.049 -13814.049 -13984.476 -13984.476 329.70384 329.70384 48071.628 48071.628 957.26359 957.26359 25000 -13812.178 -13812.178 -13984.253 -13984.253 332.89088 332.89088 48090.316 48090.316 485.11732 485.11732 Loop time of 27.9652 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.768 hours/ns, 35.759 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.537 | 27.537 | 27.537 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06577 | 0.06577 | 0.06577 | 0.0 | 0.24 Output | 0.000101 | 0.000101 | 0.000101 | 0.0 | 0.00 Modify | 0.31483 | 0.31483 | 0.31483 | 0.0 | 1.13 Other | | 0.04746 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673062.0 ave 673062 max 673062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673062 Ave neighs/atom = 168.26550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122148566847, Press = -1.5837350620703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13812.178 -13812.178 -13984.253 -13984.253 332.89088 332.89088 48090.316 48090.316 485.11732 485.11732 26000 -13816.134 -13816.134 -13986.114 -13986.114 328.83682 328.83682 48108.491 48108.491 -352.19677 -352.19677 Loop time of 28.2019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.834 hours/ns, 35.459 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.78 | 27.78 | 27.78 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066939 | 0.066939 | 0.066939 | 0.0 | 0.24 Output | 0.00011043 | 0.00011043 | 0.00011043 | 0.0 | 0.00 Modify | 0.3062 | 0.3062 | 0.3062 | 0.0 | 1.09 Other | | 0.04847 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672302.0 ave 672302 max 672302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672302 Ave neighs/atom = 168.07550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10603098581, Press = -1.70264637384391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13816.134 -13816.134 -13986.114 -13986.114 328.83682 328.83682 48108.491 48108.491 -352.19677 -352.19677 27000 -13808.761 -13808.761 -13982.467 -13982.467 336.04717 336.04717 48147.745 48147.745 -905.80735 -905.80735 Loop time of 27.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.587 hours/ns, 36.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.922 | 26.922 | 26.922 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062886 | 0.062886 | 0.062886 | 0.0 | 0.23 Output | 0.00011011 | 0.00011011 | 0.00011011 | 0.0 | 0.00 Modify | 0.28665 | 0.28665 | 0.28665 | 0.0 | 1.05 Other | | 0.0427 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671878.0 ave 671878 max 671878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671878 Ave neighs/atom = 167.96950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.092102580504, Press = -1.8618650829574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13808.761 -13808.761 -13982.467 -13982.467 336.04717 336.04717 48147.745 48147.745 -905.80735 -905.80735 28000 -13817.882 -13817.882 -13987.654 -13987.654 328.43547 328.43547 48154.622 48154.622 -1932.7517 -1932.7517 Loop time of 27.9092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.753 hours/ns, 35.831 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.493 | 27.493 | 27.493 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065876 | 0.065876 | 0.065876 | 0.0 | 0.24 Output | 9.2544e-05 | 9.2544e-05 | 9.2544e-05 | 0.0 | 0.00 Modify | 0.30381 | 0.30381 | 0.30381 | 0.0 | 1.09 Other | | 0.04639 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670988.0 ave 670988 max 670988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670988 Ave neighs/atom = 167.74700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.113527592084, Press = -2.93426795514323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13817.882 -13817.882 -13987.654 -13987.654 328.43547 328.43547 48154.622 48154.622 -1932.7517 -1932.7517 29000 -13821.212 -13821.212 -13989.478 -13989.478 325.52225 325.52225 48120.589 48120.589 -1210.1918 -1210.1918 Loop time of 27.2713 on 1 procs for 1000 steps with 4000 atoms Performance: 3.168 ns/day, 7.575 hours/ns, 36.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.879 | 26.879 | 26.879 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06303 | 0.06303 | 0.06303 | 0.0 | 0.23 Output | 0.00010476 | 0.00010476 | 0.00010476 | 0.0 | 0.00 Modify | 0.28755 | 0.28755 | 0.28755 | 0.0 | 1.05 Other | | 0.04158 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671294.0 ave 671294 max 671294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671294 Ave neighs/atom = 167.82350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059753023277, Press = -3.9789230874775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13821.212 -13821.212 -13989.478 -13989.478 325.52225 325.52225 48120.589 48120.589 -1210.1918 -1210.1918 30000 -13812.722 -13812.722 -13984.585 -13984.585 332.48254 332.48254 48090.971 48090.971 345.88198 345.88198 Loop time of 26.7719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.227 ns/day, 7.437 hours/ns, 37.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.4 | 26.4 | 26.4 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059805 | 0.059805 | 0.059805 | 0.0 | 0.22 Output | 0.00010645 | 0.00010645 | 0.00010645 | 0.0 | 0.00 Modify | 0.27461 | 0.27461 | 0.27461 | 0.0 | 1.03 Other | | 0.03784 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671842.0 ave 671842 max 671842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671842 Ave neighs/atom = 167.96050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011151392516, Press = -3.16664829935656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13812.722 -13812.722 -13984.585 -13984.585 332.48254 332.48254 48090.971 48090.971 345.88198 345.88198 31000 -13816.283 -13816.283 -13989.524 -13989.524 335.14665 335.14665 48070.746 48070.746 405.2661 405.2661 Loop time of 26.7211 on 1 procs for 1000 steps with 4000 atoms Performance: 3.233 ns/day, 7.423 hours/ns, 37.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.348 | 26.348 | 26.348 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059791 | 0.059791 | 0.059791 | 0.0 | 0.22 Output | 0.0001043 | 0.0001043 | 0.0001043 | 0.0 | 0.00 Modify | 0.27519 | 0.27519 | 0.27519 | 0.0 | 1.03 Other | | 0.03757 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671528.0 ave 671528 max 671528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671528 Ave neighs/atom = 167.88200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949849718443, Press = -1.50635322219574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13816.283 -13816.283 -13989.524 -13989.524 335.14665 335.14665 48070.746 48070.746 405.2661 405.2661 32000 -13811.99 -13811.99 -13986.738 -13986.738 338.06216 338.06216 48081.136 48081.136 534.20986 534.20986 Loop time of 26.7008 on 1 procs for 1000 steps with 4000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.33 | 26.33 | 26.33 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059628 | 0.059628 | 0.059628 | 0.0 | 0.22 Output | 9.964e-05 | 9.964e-05 | 9.964e-05 | 0.0 | 0.00 Modify | 0.27383 | 0.27383 | 0.27383 | 0.0 | 1.03 Other | | 0.0371 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672490.0 ave 672490 max 672490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672490 Ave neighs/atom = 168.12250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934345590514, Press = -1.57823713113004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13811.99 -13811.99 -13986.738 -13986.738 338.06216 338.06216 48081.136 48081.136 534.20986 534.20986 33000 -13809.205 -13809.205 -13982.646 -13982.646 335.53247 335.53247 48101.759 48101.759 263.83009 263.83009 Loop time of 26.8184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.450 hours/ns, 37.288 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 | 26.442 | 26.442 | 26.442 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060087 | 0.060087 | 0.060087 | 0.0 | 0.22 Output | 7.379e-05 | 7.379e-05 | 7.379e-05 | 0.0 | 0.00 Modify | 0.27725 | 0.27725 | 0.27725 | 0.0 | 1.03 Other | | 0.0386 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672310.0 ave 672310 max 672310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672310 Ave neighs/atom = 168.07750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926168277796, Press = -1.00130000668748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13809.205 -13809.205 -13982.646 -13982.646 335.53247 335.53247 48101.759 48101.759 263.83009 263.83009 34000 -13816.015 -13816.015 -13987.289 -13987.289 331.3417 331.3417 48145.528 48145.528 -1595.7998 -1595.7998 Loop time of 26.726 on 1 procs for 1000 steps with 4000 atoms Performance: 3.233 ns/day, 7.424 hours/ns, 37.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.353 | 26.353 | 26.353 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060052 | 0.060052 | 0.060052 | 0.0 | 0.22 Output | 0.00010236 | 0.00010236 | 0.00010236 | 0.0 | 0.00 Modify | 0.27555 | 0.27555 | 0.27555 | 0.0 | 1.03 Other | | 0.03741 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671610.0 ave 671610 max 671610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671610 Ave neighs/atom = 167.90250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949830556611, Press = -1.86190869412452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13816.015 -13816.015 -13987.289 -13987.289 331.3417 331.3417 48145.528 48145.528 -1595.7998 -1595.7998 35000 -13812.633 -13812.633 -13988.294 -13988.294 339.82845 339.82845 48099.117 48099.117 -315.1103 -315.1103 Loop time of 26.7315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.425 hours/ns, 37.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.357 | 26.357 | 26.357 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05956 | 0.05956 | 0.05956 | 0.0 | 0.22 Output | 7.8355e-05 | 7.8355e-05 | 7.8355e-05 | 0.0 | 0.00 Modify | 0.27689 | 0.27689 | 0.27689 | 0.0 | 1.04 Other | | 0.03831 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671426.0 ave 671426 max 671426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671426 Ave neighs/atom = 167.85650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945415317971, Press = -3.53011280956673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13812.633 -13812.633 -13988.294 -13988.294 339.82845 339.82845 48099.117 48099.117 -315.1103 -315.1103 36000 -13819.553 -13819.553 -13989.151 -13989.151 328.09921 328.09921 48021.409 48021.409 1829.7211 1829.7211 Loop time of 26.7239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.233 ns/day, 7.423 hours/ns, 37.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.351 | 26.351 | 26.351 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060078 | 0.060078 | 0.060078 | 0.0 | 0.22 Output | 9.7982e-05 | 9.7982e-05 | 9.7982e-05 | 0.0 | 0.00 Modify | 0.27497 | 0.27497 | 0.27497 | 0.0 | 1.03 Other | | 0.0375 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672686.0 ave 672686 max 672686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672686 Ave neighs/atom = 168.17150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88142866643, Press = -2.31280454956343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13819.553 -13819.553 -13989.151 -13989.151 328.09921 328.09921 48021.409 48021.409 1829.7211 1829.7211 37000 -13815.56 -13815.56 -13985.482 -13985.482 328.72536 328.72536 48046.854 48046.854 1475.6049 1475.6049 Loop time of 26.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.430 hours/ns, 37.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.375 | 26.375 | 26.375 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060113 | 0.060113 | 0.060113 | 0.0 | 0.22 Output | 9.3004e-05 | 9.3004e-05 | 9.3004e-05 | 0.0 | 0.00 Modify | 0.27428 | 0.27428 | 0.27428 | 0.0 | 1.03 Other | | 0.03704 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 674068.0 ave 674068 max 674068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674068 Ave neighs/atom = 168.51700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878038011436, Press = -1.63846073405424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13815.56 -13815.56 -13985.482 -13985.482 328.72536 328.72536 48046.854 48046.854 1475.6049 1475.6049 38000 -13806.715 -13806.715 -13979.121 -13979.121 333.53265 333.53265 48088.051 48088.051 1251.3287 1251.3287 Loop time of 26.7155 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.345 | 26.345 | 26.345 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059758 | 0.059758 | 0.059758 | 0.0 | 0.22 Output | 7.5378e-05 | 7.5378e-05 | 7.5378e-05 | 0.0 | 0.00 Modify | 0.27379 | 0.27379 | 0.27379 | 0.0 | 1.02 Other | | 0.03699 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673464.0 ave 673464 max 673464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673464 Ave neighs/atom = 168.36600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927343934231, Press = -0.292257312217085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13806.715 -13806.715 -13979.121 -13979.121 333.53265 333.53265 48088.051 48088.051 1251.3287 1251.3287 39000 -13813.693 -13813.693 -13987.276 -13987.276 335.80782 335.80782 48105.062 48105.062 -367.7883 -367.7883 Loop time of 26.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.439 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 | 26.338 | 26.338 | 26.338 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060082 | 0.060082 | 0.060082 | 0.0 | 0.22 Output | 7.2524e-05 | 7.2524e-05 | 7.2524e-05 | 0.0 | 0.00 Modify | 0.27461 | 0.27461 | 0.27461 | 0.0 | 1.03 Other | | 0.03741 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671614.0 ave 671614 max 671614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671614 Ave neighs/atom = 167.90350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971011219455, Press = -0.761380349076059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13813.693 -13813.693 -13987.276 -13987.276 335.80782 335.80782 48105.062 48105.062 -367.7883 -367.7883 40000 -13810.586 -13810.586 -13984.899 -13984.899 337.21966 337.21966 48131.599 48131.599 -806.60698 -806.60698 Loop time of 26.6619 on 1 procs for 1000 steps with 4000 atoms Performance: 3.241 ns/day, 7.406 hours/ns, 37.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.292 | 26.292 | 26.292 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05948 | 0.05948 | 0.05948 | 0.0 | 0.22 Output | 7.606e-05 | 7.606e-05 | 7.606e-05 | 0.0 | 0.00 Modify | 0.27381 | 0.27381 | 0.27381 | 0.0 | 1.03 Other | | 0.03681 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672136.0 ave 672136 max 672136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672136 Ave neighs/atom = 168.03400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.023870563665, Press = -0.748439753530657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13810.586 -13810.586 -13984.899 -13984.899 337.21966 337.21966 48131.599 48131.599 -806.60698 -806.60698 41000 -13813.635 -13813.635 -13984.001 -13984.001 329.58508 329.58508 48205.065 48205.065 -2859.5544 -2859.5544 Loop time of 26.76 on 1 procs for 1000 steps with 4000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.387 | 26.387 | 26.387 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059966 | 0.059966 | 0.059966 | 0.0 | 0.22 Output | 0.00010255 | 0.00010255 | 0.00010255 | 0.0 | 0.00 Modify | 0.27541 | 0.27541 | 0.27541 | 0.0 | 1.03 Other | | 0.03762 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671868.0 ave 671868 max 671868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671868 Ave neighs/atom = 167.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073497972881, Press = -3.11543154682996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13813.635 -13813.635 -13984.001 -13984.001 329.58508 329.58508 48205.065 48205.065 -2859.5544 -2859.5544 42000 -13811.098 -13811.098 -13984.183 -13984.183 334.84489 334.84489 48127.097 48127.097 -575.41893 -575.41893 Loop time of 27.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.841 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.738 | 26.738 | 26.738 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062589 | 0.062589 | 0.062589 | 0.0 | 0.23 Output | 7.5079e-05 | 7.5079e-05 | 7.5079e-05 | 0.0 | 0.00 Modify | 0.29637 | 0.29637 | 0.29637 | 0.0 | 1.09 Other | | 0.04689 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670428.0 ave 670428 max 670428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670428 Ave neighs/atom = 167.60700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123995879325, Press = -3.55196345191992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13811.098 -13811.098 -13984.183 -13984.183 334.84489 334.84489 48127.097 48127.097 -575.41893 -575.41893 43000 -13814.913 -13814.913 -13988.143 -13988.143 335.12397 335.12397 48083.332 48083.332 107.31467 107.31467 Loop time of 27.5928 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.665 hours/ns, 36.241 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.179 | 27.179 | 27.179 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06376 | 0.06376 | 0.06376 | 0.0 | 0.23 Output | 0.00026135 | 0.00026135 | 0.00026135 | 0.0 | 0.00 Modify | 0.30263 | 0.30263 | 0.30263 | 0.0 | 1.10 Other | | 0.0476 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671488.0 ave 671488 max 671488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671488 Ave neighs/atom = 167.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117256521157, Press = -2.67796403485007 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13814.913 -13814.913 -13988.143 -13988.143 335.12397 335.12397 48083.332 48083.332 107.31467 107.31467 44000 -13816.51 -13816.51 -13989.729 -13989.729 335.10393 335.10393 48051.405 48051.405 893.20091 893.20091 Loop time of 27.3416 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.595 hours/ns, 36.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.933 | 26.933 | 26.933 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062807 | 0.062807 | 0.062807 | 0.0 | 0.23 Output | 7.6438e-05 | 7.6438e-05 | 7.6438e-05 | 0.0 | 0.00 Modify | 0.30007 | 0.30007 | 0.30007 | 0.0 | 1.10 Other | | 0.04608 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672492.0 ave 672492 max 672492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672492 Ave neighs/atom = 168.12300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119796128628, Press = -1.86065857269103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13816.51 -13816.51 -13989.729 -13989.729 335.10393 335.10393 48051.405 48051.405 893.20091 893.20091 45000 -13810.813 -13810.813 -13985.23 -13985.23 337.4209 337.4209 48062.497 48062.497 1107.7507 1107.7507 Loop time of 27.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.142 | 27.142 | 27.142 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063205 | 0.063205 | 0.063205 | 0.0 | 0.23 Output | 0.00010013 | 0.00010013 | 0.00010013 | 0.0 | 0.00 Modify | 0.30103 | 0.30103 | 0.30103 | 0.0 | 1.09 Other | | 0.04584 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673474.0 ave 673474 max 673474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673474 Ave neighs/atom = 168.36850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133211323338, Press = -0.988535715684992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13810.813 -13810.813 -13985.23 -13985.23 337.4209 337.4209 48062.497 48062.497 1107.7507 1107.7507 46000 -13821.5 -13821.5 -13987.647 -13987.647 321.42292 321.42292 48052.691 48052.691 981.32687 981.32687 Loop time of 26.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.498 hours/ns, 37.049 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 | 26.605 | 26.605 | 26.605 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061063 | 0.061063 | 0.061063 | 0.0 | 0.23 Output | 0.0001162 | 0.0001162 | 0.0001162 | 0.0 | 0.00 Modify | 0.28432 | 0.28432 | 0.28432 | 0.0 | 1.05 Other | | 0.04091 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673456.0 ave 673456 max 673456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673456 Ave neighs/atom = 168.36400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.111042366089, Press = -0.583858887704758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13821.5 -13821.5 -13987.647 -13987.647 321.42292 321.42292 48052.691 48052.691 981.32687 981.32687 47000 -13812.995 -13812.995 -13986.286 -13986.286 335.24491 335.24491 48112.991 48112.991 -513.28556 -513.28556 Loop time of 27.7367 on 1 procs for 1000 steps with 4000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.053 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.311 | 27.311 | 27.311 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063941 | 0.063941 | 0.063941 | 0.0 | 0.23 Output | 0.00010793 | 0.00010793 | 0.00010793 | 0.0 | 0.00 Modify | 0.31092 | 0.31092 | 0.31092 | 0.0 | 1.12 Other | | 0.05042 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673306.0 ave 673306 max 673306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673306 Ave neighs/atom = 168.32650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.074636453724, Press = -0.869970427388895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13812.995 -13812.995 -13986.286 -13986.286 335.24491 335.24491 48112.991 48112.991 -513.28556 -513.28556 48000 -13814.565 -13814.565 -13986.293 -13986.293 332.21917 332.21917 48094.703 48094.703 119.66149 119.66149 Loop time of 27.1039 on 1 procs for 1000 steps with 4000 atoms Performance: 3.188 ns/day, 7.529 hours/ns, 36.895 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.693 | 26.693 | 26.693 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061093 | 0.061093 | 0.061093 | 0.0 | 0.23 Output | 0.00014122 | 0.00014122 | 0.00014122 | 0.0 | 0.00 Modify | 0.30886 | 0.30886 | 0.30886 | 0.0 | 1.14 Other | | 0.04064 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671694.0 ave 671694 max 671694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671694 Ave neighs/atom = 167.92350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.087392346999, Press = -0.947260409259758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13814.565 -13814.565 -13986.293 -13986.293 332.21917 332.21917 48094.703 48094.703 119.66149 119.66149 49000 -13810.42 -13810.42 -13983.072 -13983.072 334.00629 334.00629 48082.867 48082.867 895.2439 895.2439 Loop time of 27.6662 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.238 | 27.238 | 27.238 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064611 | 0.064611 | 0.064611 | 0.0 | 0.23 Output | 0.00010361 | 0.00010361 | 0.00010361 | 0.0 | 0.00 Modify | 0.31059 | 0.31059 | 0.31059 | 0.0 | 1.12 Other | | 0.05326 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671942.0 ave 671942 max 671942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671942 Ave neighs/atom = 167.98550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091753648491, Press = -1.45861648746797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13810.42 -13810.42 -13983.072 -13983.072 334.00629 334.00629 48082.867 48082.867 895.2439 895.2439 50000 -13813.438 -13813.438 -13984.564 -13984.564 331.05528 331.05528 47987.243 47987.243 3370.0194 3370.0194 Loop time of 27.3321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.592 hours/ns, 36.587 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.915 | 26.915 | 26.915 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062794 | 0.062794 | 0.062794 | 0.0 | 0.23 Output | 0.00011888 | 0.00011888 | 0.00011888 | 0.0 | 0.00 Modify | 0.30229 | 0.30229 | 0.30229 | 0.0 | 1.11 Other | | 0.0522 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671502.0 ave 671502 max 671502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671502 Ave neighs/atom = 167.87550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137614993483, Press = 0.291736972544784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13813.438 -13813.438 -13984.564 -13984.564 331.05528 331.05528 47987.243 47987.243 3370.0194 3370.0194 51000 -13817.447 -13817.447 -13985.585 -13985.585 325.27474 325.27474 48060.367 48060.367 1214.1204 1214.1204 Loop time of 28.2155 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.838 hours/ns, 35.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.782 | 27.782 | 27.782 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065984 | 0.065984 | 0.065984 | 0.0 | 0.23 Output | 0.00014597 | 0.00014597 | 0.00014597 | 0.0 | 0.00 Modify | 0.31522 | 0.31522 | 0.31522 | 0.0 | 1.12 Other | | 0.05167 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 674072.0 ave 674072 max 674072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674072 Ave neighs/atom = 168.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118996825269, Press = 0.732855019394212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13817.447 -13817.447 -13985.585 -13985.585 325.27474 325.27474 48060.367 48060.367 1214.1204 1214.1204 52000 -13816.249 -13816.249 -13985.554 -13985.554 327.53264 327.53264 48122.407 48122.407 -648.15486 -648.15486 Loop time of 27.345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.596 hours/ns, 36.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.944 | 26.944 | 26.944 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062588 | 0.062588 | 0.062588 | 0.0 | 0.23 Output | 8.033e-05 | 8.033e-05 | 8.033e-05 | 0.0 | 0.00 Modify | 0.29293 | 0.29293 | 0.29293 | 0.0 | 1.07 Other | | 0.04553 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672600.0 ave 672600 max 672600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672600 Ave neighs/atom = 168.15000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.132325063765, Press = -0.496210613958388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13816.249 -13816.249 -13985.554 -13985.554 327.53264 327.53264 48122.407 48122.407 -648.15486 -648.15486 53000 -13807.822 -13807.822 -13982.968 -13982.968 338.8313 338.8313 48108.75 48108.75 195.84512 195.84512 Loop time of 27.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.595 hours/ns, 36.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.932 | 26.932 | 26.932 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063336 | 0.063336 | 0.063336 | 0.0 | 0.23 Output | 0.00010527 | 0.00010527 | 0.00010527 | 0.0 | 0.00 Modify | 0.29805 | 0.29805 | 0.29805 | 0.0 | 1.09 Other | | 0.04787 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671582.0 ave 671582 max 671582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671582 Ave neighs/atom = 167.89550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.155815887808, Press = -1.35490860196062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13807.822 -13807.822 -13982.968 -13982.968 338.8313 338.8313 48108.75 48108.75 195.84512 195.84512 54000 -13813.006 -13813.006 -13983.442 -13983.442 329.72007 329.72007 48056.33 48056.33 1480.3163 1480.3163 Loop time of 27.0877 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.524 hours/ns, 36.917 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 | 26.684 | 26.684 | 26.684 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.23 Output | 0.00011045 | 0.00011045 | 0.00011045 | 0.0 | 0.00 Modify | 0.29415 | 0.29415 | 0.29415 | 0.0 | 1.09 Other | | 0.04772 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671148.0 ave 671148 max 671148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671148 Ave neighs/atom = 167.78700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206770378801, Press = -1.47330496118115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13813.006 -13813.006 -13983.442 -13983.442 329.72007 329.72007 48056.33 48056.33 1480.3163 1480.3163 55000 -13810.716 -13810.716 -13982.733 -13982.733 332.77755 332.77755 48037.308 48037.308 2299.3141 2299.3141 Loop time of 26.8578 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.233 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 | 26.471 | 26.471 | 26.471 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060756 | 0.060756 | 0.060756 | 0.0 | 0.23 Output | 0.00010531 | 0.00010531 | 0.00010531 | 0.0 | 0.00 Modify | 0.28437 | 0.28437 | 0.28437 | 0.0 | 1.06 Other | | 0.04188 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672286.0 ave 672286 max 672286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672286 Ave neighs/atom = 168.07150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.213443770736, Press = -0.539593672997058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13810.716 -13810.716 -13982.733 -13982.733 332.77755 332.77755 48037.308 48037.308 2299.3141 2299.3141 56000 -13815.311 -13815.311 -13987.374 -13987.374 332.86863 332.86863 48035.944 48035.944 1611.3176 1611.3176 Loop time of 27.0128 on 1 procs for 1000 steps with 4000 atoms Performance: 3.198 ns/day, 7.504 hours/ns, 37.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.612 | 26.612 | 26.612 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.23 Output | 0.00010825 | 0.00010825 | 0.00010825 | 0.0 | 0.00 Modify | 0.29231 | 0.29231 | 0.29231 | 0.0 | 1.08 Other | | 0.04639 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673382.0 ave 673382 max 673382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673382 Ave neighs/atom = 168.34550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218152518675, Press = 1.39609690453569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13815.311 -13815.311 -13987.374 -13987.374 332.86863 332.86863 48035.944 48035.944 1611.3176 1611.3176 57000 -13813.536 -13813.536 -13984.805 -13984.805 331.33246 331.33246 48120.568 48120.568 -455.01485 -455.01485 Loop time of 26.8631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.216 ns/day, 7.462 hours/ns, 37.226 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.48 | 26.48 | 26.48 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060765 | 0.060765 | 0.060765 | 0.0 | 0.23 Output | 0.00010827 | 0.00010827 | 0.00010827 | 0.0 | 0.00 Modify | 0.2818 | 0.2818 | 0.2818 | 0.0 | 1.05 Other | | 0.04033 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673522.0 ave 673522 max 673522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673522 Ave neighs/atom = 168.38050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226667933961, Press = 0.273014702157347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13813.536 -13813.536 -13984.805 -13984.805 331.33246 331.33246 48120.568 48120.568 -455.01485 -455.01485 58000 -13813.963 -13813.963 -13986.797 -13986.797 334.3597 334.3597 48171.578 48171.578 -2124.0493 -2124.0493 Loop time of 26.7515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.431 hours/ns, 37.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.373 | 26.373 | 26.373 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059908 | 0.059908 | 0.059908 | 0.0 | 0.22 Output | 7.8959e-05 | 7.8959e-05 | 7.8959e-05 | 0.0 | 0.00 Modify | 0.27987 | 0.27987 | 0.27987 | 0.0 | 1.05 Other | | 0.039 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670866.0 ave 670866 max 670866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670866 Ave neighs/atom = 167.71650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195692693463, Press = -0.31665886063784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13813.963 -13813.963 -13986.797 -13986.797 334.3597 334.3597 48171.578 48171.578 -2124.0493 -2124.0493 59000 -13811.805 -13811.805 -13981.928 -13981.928 329.11353 329.11353 48170.652 48170.652 -1666.01 -1666.01 Loop time of 26.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.552 | 26.552 | 26.552 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061279 | 0.061279 | 0.061279 | 0.0 | 0.23 Output | 0.00010346 | 0.00010346 | 0.00010346 | 0.0 | 0.00 Modify | 0.28578 | 0.28578 | 0.28578 | 0.0 | 1.06 Other | | 0.04099 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670730.0 ave 670730 max 670730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670730 Ave neighs/atom = 167.68250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.19700298216, Press = -0.575541606299524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13811.805 -13811.805 -13981.928 -13981.928 329.11353 329.11353 48170.652 48170.652 -1666.01 -1666.01 60000 -13820.44 -13820.44 -13988.92 -13988.92 325.93689 325.93689 48114.891 48114.891 -999.5738 -999.5738 Loop time of 26.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.448 hours/ns, 37.294 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.433 | 26.433 | 26.433 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060367 | 0.060367 | 0.060367 | 0.0 | 0.23 Output | 7.967e-05 | 7.967e-05 | 7.967e-05 | 0.0 | 0.00 Modify | 0.28131 | 0.28131 | 0.28131 | 0.0 | 1.05 Other | | 0.03971 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670304.0 ave 670304 max 670304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670304 Ave neighs/atom = 167.57600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.193737308249, Press = -1.04799384479158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13820.44 -13820.44 -13988.92 -13988.92 325.93689 325.93689 48114.891 48114.891 -999.5738 -999.5738 61000 -13813.09 -13813.09 -13983.32 -13983.32 329.3222 329.3222 48067.674 48067.674 1168.2915 1168.2915 Loop time of 26.8633 on 1 procs for 1000 steps with 4000 atoms Performance: 3.216 ns/day, 7.462 hours/ns, 37.225 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.483 | 26.483 | 26.483 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060665 | 0.060665 | 0.060665 | 0.0 | 0.23 Output | 7.6768e-05 | 7.6768e-05 | 7.6768e-05 | 0.0 | 0.00 Modify | 0.28061 | 0.28061 | 0.28061 | 0.0 | 1.04 Other | | 0.03937 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672372.0 ave 672372 max 672372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672372 Ave neighs/atom = 168.09300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174757057088, Press = -1.21486998562685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13813.09 -13813.09 -13983.32 -13983.32 329.3222 329.3222 48067.674 48067.674 1168.2915 1168.2915 62000 -13812.882 -13812.882 -13985.559 -13985.559 334.05402 334.05402 48085.988 48085.988 442.80358 442.80358 Loop time of 26.885 on 1 procs for 1000 steps with 4000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.502 | 26.502 | 26.502 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060243 | 0.060243 | 0.060243 | 0.0 | 0.22 Output | 0.00010036 | 0.00010036 | 0.00010036 | 0.0 | 0.00 Modify | 0.28251 | 0.28251 | 0.28251 | 0.0 | 1.05 Other | | 0.03995 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672644.0 ave 672644 max 672644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672644 Ave neighs/atom = 168.16100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.179733405107, Press = -0.952902359043254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13812.882 -13812.882 -13985.559 -13985.559 334.05402 334.05402 48085.988 48085.988 442.80358 442.80358 63000 -13812.433 -13812.433 -13986.128 -13986.128 336.02417 336.02417 48058.875 48058.875 1146.2462 1146.2462 Loop time of 26.7579 on 1 procs for 1000 steps with 4000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.38 | 26.38 | 26.38 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060413 | 0.060413 | 0.060413 | 0.0 | 0.23 Output | 7.4755e-05 | 7.4755e-05 | 7.4755e-05 | 0.0 | 0.00 Modify | 0.27876 | 0.27876 | 0.27876 | 0.0 | 1.04 Other | | 0.03889 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672448.0 ave 672448 max 672448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672448 Ave neighs/atom = 168.11200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.21753420133, Press = -0.681841262005425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13812.433 -13812.433 -13986.128 -13986.128 336.02417 336.02417 48058.875 48058.875 1146.2462 1146.2462 64000 -13811.515 -13811.515 -13986.995 -13986.995 339.47968 339.47968 48081.043 48081.043 374.87418 374.87418 Loop time of 26.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.494 hours/ns, 37.068 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 | 26.587 | 26.587 | 26.587 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061554 | 0.061554 | 0.061554 | 0.0 | 0.23 Output | 0.00011718 | 0.00011718 | 0.00011718 | 0.0 | 0.00 Modify | 0.28643 | 0.28643 | 0.28643 | 0.0 | 1.06 Other | | 0.0417 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672986.0 ave 672986 max 672986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672986 Ave neighs/atom = 168.24650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.224134374753, Press = -0.5150706288675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13811.515 -13811.515 -13986.995 -13986.995 339.47968 339.47968 48081.043 48081.043 374.87418 374.87418 65000 -13811.319 -13811.319 -13981.742 -13981.742 329.696 329.696 48092.114 48092.114 701.69986 701.69986 Loop time of 26.8168 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.449 hours/ns, 37.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.436 | 26.436 | 26.436 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060225 | 0.060225 | 0.060225 | 0.0 | 0.22 Output | 8.1358e-05 | 8.1358e-05 | 8.1358e-05 | 0.0 | 0.00 Modify | 0.28019 | 0.28019 | 0.28019 | 0.0 | 1.04 Other | | 0.04004 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672636.0 ave 672636 max 672636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672636 Ave neighs/atom = 168.15900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.224822898283, Press = -0.294611646095575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13811.319 -13811.319 -13981.742 -13981.742 329.696 329.696 48092.114 48092.114 701.69986 701.69986 66000 -13810.935 -13810.935 -13984.445 -13984.445 335.66704 335.66704 48144.947 48144.947 -1014.4825 -1014.4825 Loop time of 26.7577 on 1 procs for 1000 steps with 4000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.382 | 26.382 | 26.382 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059986 | 0.059986 | 0.059986 | 0.0 | 0.22 Output | 0.00010567 | 0.00010567 | 0.00010567 | 0.0 | 0.00 Modify | 0.27772 | 0.27772 | 0.27772 | 0.0 | 1.04 Other | | 0.03834 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671692.0 ave 671692 max 671692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671692 Ave neighs/atom = 167.92300 Neighbor list builds = 0 Dangerous builds = 0 48100.7766082073 LAMMPS calculation completed