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 = 3.5321110 3.5321110 3.5321110 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.321110 35.321110 35.321110) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.321110 35.321110 35.321110) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44065.9406253475 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_427397414195_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3231.3671 -3231.3671 -3296.7787 -3296.7787 253.15 253.15 44065.941 44065.941 1585.5199 1585.5199 1000 -3156.1398 -3156.1398 -3225.1209 -3225.1209 266.96392 266.96392 44376.047 44376.047 107.26964 107.26964 Loop time of 177.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.486 ns/day, 49.420 hours/ns, 5.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.06 | 177.06 | 177.06 | 0.0 | 99.52 Neigh | 0.36853 | 0.36853 | 0.36853 | 0.0 | 0.21 Comm | 0.088648 | 0.088648 | 0.088648 | 0.0 | 0.05 Output | 0.000201 | 0.000201 | 0.000201 | 0.0 | 0.00 Modify | 0.3391 | 0.3391 | 0.3391 | 0.0 | 0.19 Other | | 0.05479 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313.00 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121008.0 ave 121008 max 121008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121008 Ave neighs/atom = 60.504000 Neighbor list builds = 17 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3156.1398 -3156.1398 -3225.1209 -3225.1209 266.96392 266.96392 44376.047 44376.047 107.26964 107.26964 2000 -3162.6248 -3162.6248 -3226.6085 -3226.6085 247.62377 247.62377 44280.852 44280.852 191.00014 191.00014 Loop time of 175.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.853 hours/ns, 5.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.96 | 174.96 | 174.96 | 0.0 | 99.48 Neigh | 0.43468 | 0.43468 | 0.43468 | 0.0 | 0.25 Comm | 0.089882 | 0.089882 | 0.089882 | 0.0 | 0.05 Output | 0.00019166 | 0.00019166 | 0.00019166 | 0.0 | 0.00 Modify | 0.33331 | 0.33331 | 0.33331 | 0.0 | 0.19 Other | | 0.05439 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273.00 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121034.0 ave 121034 max 121034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121034 Ave neighs/atom = 60.517000 Neighbor list builds = 20 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3162.6248 -3162.6248 -3226.6085 -3226.6085 247.62377 247.62377 44280.852 44280.852 191.00014 191.00014 3000 -3157.0769 -3157.0769 -3224.7013 -3224.7013 261.71358 261.71358 44539.765 44539.765 -313.5942 -313.5942 Loop time of 175.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.724 hours/ns, 5.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.49 | 174.49 | 174.49 | 0.0 | 99.48 Neigh | 0.43491 | 0.43491 | 0.43491 | 0.0 | 0.25 Comm | 0.089626 | 0.089626 | 0.089626 | 0.0 | 0.05 Output | 0.000221 | 0.000221 | 0.000221 | 0.0 | 0.00 Modify | 0.33302 | 0.33302 | 0.33302 | 0.0 | 0.19 Other | | 0.05434 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313.00 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120862.0 ave 120862 max 120862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120862 Ave neighs/atom = 60.431000 Neighbor list builds = 20 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3157.0769 -3157.0769 -3224.7013 -3224.7013 261.71358 261.71358 44539.765 44539.765 -313.5942 -313.5942 4000 -3161.8119 -3161.8119 -3225.6772 -3225.6772 247.16522 247.16522 44264.072 44264.072 257.59289 257.59289 Loop time of 175.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.762 hours/ns, 5.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.63 | 174.63 | 174.63 | 0.0 | 99.48 Neigh | 0.43493 | 0.43493 | 0.43493 | 0.0 | 0.25 Comm | 0.08969 | 0.08969 | 0.08969 | 0.0 | 0.05 Output | 0.0001904 | 0.0001904 | 0.0001904 | 0.0 | 0.00 Modify | 0.33405 | 0.33405 | 0.33405 | 0.0 | 0.19 Other | | 0.05394 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120964.0 ave 120964 max 120964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120964 Ave neighs/atom = 60.482000 Neighbor list builds = 20 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3161.8119 -3161.8119 -3225.6772 -3225.6772 247.16522 247.16522 44264.072 44264.072 257.59289 257.59289 5000 -3158.67 -3158.67 -3224.1998 -3224.1998 253.60685 253.60685 44534.749 44534.749 -301.63495 -301.63495 Loop time of 175.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.861 hours/ns, 5.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.98 | 174.98 | 174.98 | 0.0 | 99.48 Neigh | 0.43592 | 0.43592 | 0.43592 | 0.0 | 0.25 Comm | 0.089602 | 0.089602 | 0.089602 | 0.0 | 0.05 Output | 0.00015595 | 0.00015595 | 0.00015595 | 0.0 | 0.00 Modify | 0.33645 | 0.33645 | 0.33645 | 0.0 | 0.19 Other | | 0.05447 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309.00 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120802.0 ave 120802 max 120802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120802 Ave neighs/atom = 60.401000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 258.001688214263, Press = -118.593297378888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3158.67 -3158.67 -3224.1998 -3224.1998 253.60685 253.60685 44534.749 44534.749 -301.63495 -301.63495 6000 -3159.4253 -3159.4253 -3225.2311 -3225.2311 254.67553 254.67553 44398.265 44398.265 -46.728159 -46.728159 Loop time of 175.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.790 hours/ns, 5.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.69 | 174.69 | 174.69 | 0.0 | 99.46 Neigh | 0.45842 | 0.45842 | 0.45842 | 0.0 | 0.26 Comm | 0.090147 | 0.090147 | 0.090147 | 0.0 | 0.05 Output | 0.00019064 | 0.00019064 | 0.00019064 | 0.0 | 0.00 Modify | 0.35088 | 0.35088 | 0.35088 | 0.0 | 0.20 Other | | 0.05408 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120896.0 ave 120896 max 120896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120896 Ave neighs/atom = 60.448000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.891638628911, Press = -51.7470700520682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3159.4253 -3159.4253 -3225.2311 -3225.2311 254.67553 254.67553 44398.265 44398.265 -46.728159 -46.728159 7000 -3159.8417 -3159.8417 -3225.7664 -3225.7664 255.13542 255.13542 44273.369 44273.369 241.86056 241.86056 Loop time of 175.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.829 hours/ns, 5.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.81 | 174.81 | 174.81 | 0.0 | 99.45 Neigh | 0.4798 | 0.4798 | 0.4798 | 0.0 | 0.27 Comm | 0.090633 | 0.090633 | 0.090633 | 0.0 | 0.05 Output | 0.00018989 | 0.00018989 | 0.00018989 | 0.0 | 0.00 Modify | 0.35047 | 0.35047 | 0.35047 | 0.0 | 0.20 Other | | 0.05389 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391.00 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121012.0 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 60.506000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.463420828172, Press = -3.53565977313779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3159.8417 -3159.8417 -3225.7664 -3225.7664 255.13542 255.13542 44273.369 44273.369 241.86056 241.86056 8000 -3155.9792 -3155.9792 -3223.1753 -3223.1753 260.05556 260.05556 44761.958 44761.958 -849.5963 -849.5963 Loop time of 175.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.788 hours/ns, 5.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.71 | 174.71 | 174.71 | 0.0 | 99.47 Neigh | 0.4353 | 0.4353 | 0.4353 | 0.0 | 0.25 Comm | 0.090186 | 0.090186 | 0.090186 | 0.0 | 0.05 Output | 0.00015722 | 0.00015722 | 0.00015722 | 0.0 | 0.00 Modify | 0.34997 | 0.34997 | 0.34997 | 0.0 | 0.20 Other | | 0.05407 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287.00 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120700.0 ave 120700 max 120700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120700 Ave neighs/atom = 60.350000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.406533889791, Press = -10.5118268678313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3155.9792 -3155.9792 -3223.1753 -3223.1753 260.05556 260.05556 44761.958 44761.958 -849.5963 -849.5963 9000 -3155.7805 -3155.7805 -3222.9822 -3222.9822 260.07742 260.07742 44197.705 44197.705 605.58682 605.58682 Loop time of 175.528 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.758 hours/ns, 5.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.58 | 174.58 | 174.58 | 0.0 | 99.46 Neigh | 0.45773 | 0.45773 | 0.45773 | 0.0 | 0.26 Comm | 0.090463 | 0.090463 | 0.090463 | 0.0 | 0.05 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.34996 | 0.34996 | 0.34996 | 0.0 | 0.20 Other | | 0.05429 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121278.0 ave 121278 max 121278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121278 Ave neighs/atom = 60.639000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 254.046367787068, Press = -10.1528057245175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3155.7805 -3155.7805 -3222.9822 -3222.9822 260.07742 260.07742 44197.705 44197.705 605.58682 605.58682 10000 -3160.3328 -3160.3328 -3225.9027 -3225.9027 253.76211 253.76211 44405.156 44405.156 -125.49139 -125.49139 Loop time of 175.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.864 hours/ns, 5.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.96 | 174.96 | 174.96 | 0.0 | 99.46 Neigh | 0.45706 | 0.45706 | 0.45706 | 0.0 | 0.26 Comm | 0.090238 | 0.090238 | 0.090238 | 0.0 | 0.05 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.34992 | 0.34992 | 0.34992 | 0.0 | 0.20 Other | | 0.05409 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121082.0 ave 121082 max 121082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121082 Ave neighs/atom = 60.541000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.966413223431, Press = 0.690210315357157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3160.3328 -3160.3328 -3225.9027 -3225.9027 253.76211 253.76211 44405.156 44405.156 -125.49139 -125.49139 11000 -3160.5394 -3160.5394 -3226.4813 -3226.4813 255.20179 255.20179 44450.264 44450.264 -218.78164 -218.78164 Loop time of 175.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.717 hours/ns, 5.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.45 | 174.45 | 174.45 | 0.0 | 99.47 Neigh | 0.43535 | 0.43535 | 0.43535 | 0.0 | 0.25 Comm | 0.089773 | 0.089773 | 0.089773 | 0.0 | 0.05 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.34981 | 0.34981 | 0.34981 | 0.0| 0.20 Other | | 0.05463 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368.00 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121018.0 ave 121018 max 121018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121018 Ave neighs/atom = 60.509000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.723784434552, Press = -1.81925144293268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3150.0001 -3150.0001 -3220.814 -3220.814 274.05724 274.05724 44429.48 44429.48 227.11704 227.11704 12000 -3146.7869 -3146.7869 -3219.8107 -3219.8107 282.60949 282.60949 44601.864 44601.864 -210.2867 -210.2867 Loop time of 174.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.369 hours/ns, 5.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.16 | 173.16 | 173.16 | 0.0 | 99.44 Neigh | 0.47509 | 0.47509 | 0.47509 | 0.0 | 0.27 Comm | 0.090713 | 0.090713 | 0.090713 | 0.0 | 0.05 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.35072 | 0.35072 | 0.35072 | 0.0 | 0.20 Other | | 0.05501 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365.00 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120954.0 ave 120954 max 120954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120954 Ave neighs/atom = 60.477000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.907408276538, Press = 3.61366057767182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3146.7869 -3146.7869 -3219.8107 -3219.8107 282.60949 282.60949 44601.864 44601.864 -210.2867 -210.2867 13000 -3148.4166 -3148.4166 -3219.0782 -3219.0782 273.46784 273.46784 44616.564 44616.564 -155.37888 -155.37888 Loop time of 173.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.276 hours/ns, 5.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.83 | 172.83 | 172.83 | 0.0 | 99.44 Neigh | 0.475 | 0.475 | 0.475 | 0.0 | 0.27 Comm | 0.090901 | 0.090901 | 0.090901 | 0.0 | 0.05 Output | 0.00015253 | 0.00015253 | 0.00015253 | 0.0 | 0.00 Modify | 0.34931 | 0.34931 | 0.34931 | 0.0 | 0.20 Other | | 0.05465 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121072.0 ave 121072 max 121072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121072 Ave neighs/atom = 60.536000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.980616156307, Press = -2.12075388796691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3148.4166 -3148.4166 -3219.0782 -3219.0782 273.46784 273.46784 44616.564 44616.564 -155.37888 -155.37888 14000 -3147.4701 -3147.4701 -3218.8384 -3218.8384 276.20248 276.20248 44305.37 44305.37 614.99277 614.99277 Loop time of 203.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.452 hours/ns, 4.921 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 | 202.1 | 202.1 | 202.1 | 0.0 | 99.45 Neigh | 0.52269 | 0.52269 | 0.52269 | 0.0 | 0.26 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 0.05 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.43995 | 0.43995 | 0.43995 | 0.0 | 0.22 Other | | 0.06043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121282.0 ave 121282 max 121282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121282 Ave neighs/atom = 60.641000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.953593917224, Press = 2.36401746902975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3147.4701 -3147.4701 -3218.8384 -3218.8384 276.20248 276.20248 44305.37 44305.37 614.99277 614.99277 15000 -3148.5527 -3148.5527 -3219.0763 -3219.0763 272.93384 272.93384 44704.501 44704.501 -378.76594 -378.76594 Loop time of 202.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.287 hours/ns, 4.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.51 | 201.51 | 201.51 | 0.0 | 99.44 Neigh | 0.5146 | 0.5146 | 0.5146 | 0.0 | 0.25 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.05 Output | 0.00015322 | 0.00015322 | 0.00015322 | 0.0 | 0.00 Modify | 0.44531 | 0.44531 | 0.44531 | 0.0 | 0.22 Other | | 0.06052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318.00 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121092.0 ave 121092 max 121092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121092 Ave neighs/atom = 60.546000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.054058378031, Press = 5.64363312001825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3148.5527 -3148.5527 -3219.0763 -3219.0763 272.93384 272.93384 44704.501 44704.501 -378.76594 -378.76594 16000 -3149.0676 -3149.0676 -3219.7135 -3219.7135 273.40699 273.40699 44645.332 44645.332 -350.05549 -350.05549 Loop time of 196.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.440 ns/day, 54.514 hours/ns, 5.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.16 | 195.16 | 195.16 | 0.0 | 99.44 Neigh | 0.51024 | 0.51024 | 0.51024 | 0.0 | 0.26 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.05 Output | 0.0001544 | 0.0001544 | 0.0001544 | 0.0 | 0.00 Modify | 0.4214 | 0.4214 | 0.4214 | 0.0 | 0.21 Other | | 0.05937 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291.00 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120954.0 ave 120954 max 120954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120954 Ave neighs/atom = 60.477000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.811755955434, Press = -1.09318814609429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3149.0676 -3149.0676 -3219.7135 -3219.7135 273.40699 273.40699 44645.332 44645.332 -350.05549 -350.05549 17000 -3153.0307 -3153.0307 -3222.6985 -3222.6985 269.62187 269.62187 44271.709 44271.709 520.46398 520.46398 Loop time of 173.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.266 hours/ns, 5.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.79 | 172.79 | 172.79 | 0.0 | 99.44 Neigh | 0.47475 | 0.47475 | 0.47475 | 0.0 | 0.27 Comm | 0.090446 | 0.090446 | 0.090446 | 0.0 | 0.05 Output | 0.00018739 | 0.00018739 | 0.00018739 | 0.0 | 0.00 Modify | 0.34934 | 0.34934 | 0.34934 | 0.0 | 0.20 Other | | 0.05432 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329.00 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121144.0 ave 121144 max 121144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121144 Ave neighs/atom = 60.572000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.798076815136, Press = 0.188392760237874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3153.0307 -3153.0307 -3222.6985 -3222.6985 269.62187 269.62187 44271.709 44271.709 520.46398 520.46398 18000 -3147.5316 -3147.5316 -3218.4612 -3218.4612 274.50481 274.50481 44526.118 44526.118 86.127697 86.127697 Loop time of 174.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.382 hours/ns, 5.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.2 | 173.2 | 173.2 | 0.0 | 99.44 Neigh | 0.47481 | 0.47481 | 0.47481 | 0.0 | 0.27 Comm | 0.090455 | 0.090455 | 0.090455 | 0.0 | 0.05 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.34889 | 0.34889 | 0.34889 | 0.0 | 0.20 Other | | 0.05449 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121076.0 ave 121076 max 121076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121076 Ave neighs/atom = 60.538000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.637000238852, Press = 3.63551774960325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3147.5316 -3147.5316 -3218.4612 -3218.4612 274.50481 274.50481 44526.118 44526.118 86.127697 86.127697 19000 -3149.1588 -3149.1588 -3220.0448 -3220.0448 274.33601 274.33601 44610.157 44610.157 -268.30944 -268.30944 Loop time of 174.349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.430 hours/ns, 5.736 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.4 | 173.4 | 173.4 | 0.0 | 99.45 Neigh | 0.45497 | 0.45497 | 0.45497 | 0.0 | 0.26 Comm | 0.090835 | 0.090835 | 0.090835 | 0.0 | 0.05 Output | 0.00015313 | 0.00015313 | 0.00015313 | 0.0 | 0.00 Modify | 0.35186 | 0.35186 | 0.35186 | 0.0 | 0.20 Other | | 0.05432 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120914.0 ave 120914 max 120914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120914 Ave neighs/atom = 60.457000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.616951866835, Press = -0.0308074298855909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3149.1588 -3149.1588 -3220.0448 -3220.0448 274.33601 274.33601 44610.157 44610.157 -268.30944 -268.30944 20000 -3147.8446 -3147.8446 -3218.719 -3218.719 274.29137 274.29137 44565.749 44565.749 -86.308772 -86.308772 Loop time of 175.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.647 hours/ns, 5.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.18 | 174.18 | 174.18 | 0.0 | 99.46 Neigh | 0.45621 | 0.45621 | 0.45621 | 0.0 | 0.26 Comm | 0.092317 | 0.092317 | 0.092317 | 0.0 | 0.05 Output | 0.00015258 | 0.00015258 | 0.00015258 | 0.0 | 0.00 Modify | 0.35062 | 0.35062 | 0.35062 | 0.0 | 0.20 Other | | 0.05376 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311.00 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121074.0 ave 121074 max 121074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121074 Ave neighs/atom = 60.537000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.540699205416, Press = 1.27987264337504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3147.8446 -3147.8446 -3218.719 -3218.719 274.29137 274.29137 44565.749 44565.749 -86.308772 -86.308772 21000 -3149.6907 -3149.6907 -3217.0685 -3217.0685 260.7592 260.7592 44475.488 44475.488 229.41771 229.41771 Loop time of 174.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.592 hours/ns, 5.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.98 | 173.98 | 173.98 | 0.0 | 99.46 Neigh | 0.45436 | 0.45436 | 0.45436 | 0.0 | 0.26 Comm | 0.09176 | 0.09176 | 0.09176 | 0.0 | 0.05 Output | 0.00015104 | 0.00015104 | 0.00015104 | 0.0 | 0.00 Modify | 0.35118 | 0.35118 | 0.35118 | 0.0 | 0.20 Other | | 0.05416 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121226.0 ave 121226 max 121226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121226 Ave neighs/atom = 60.613000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.490972481702, Press = 1.13116509825894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3149.6907 -3149.6907 -3217.0685 -3217.0685 260.7592 260.7592 44475.488 44475.488 229.41771 229.41771 22000 -3144.7317 -3144.7317 -3217.2321 -3217.2321 280.5842 280.5842 44639.868 44639.868 -165.55339 -165.55339 Loop time of 173.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.263 hours/ns, 5.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.8 | 172.8 | 172.8 | 0.0 | 99.45 Neigh | 0.45247 | 0.45247 | 0.45247 | 0.0 | 0.26 Comm | 0.090362 | 0.090362 | 0.090362 | 0.0 | 0.05 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.34962 | 0.34962 | 0.34962 | 0.0 | 0.20 Other | | 0.05463 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3268.00 ave 3268 max 3268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121004.0 ave 121004 max 121004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121004 Ave neighs/atom = 60.502000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.639311767461, Press = 0.625396721764747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3144.7317 -3144.7317 -3217.2321 -3217.2321 280.5842 280.5842 44639.868 44639.868 -165.55339 -165.55339 23000 -3150.1936 -3150.1936 -3219.3789 -3219.3789 267.7543 267.7543 44418.832 44418.832 258.66753 258.66753 Loop time of 180.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.479 ns/day, 50.102 hours/ns, 5.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.39 | 179.39 | 179.39 | 0.0 | 99.46 Neigh | 0.46303 | 0.46303 | 0.46303 | 0.0 | 0.26 Comm | 0.092443 | 0.092443 | 0.092443 | 0.0 | 0.05 Output | 0.00015244 | 0.00015244 | 0.00015244 | 0.0 | 0.00 Modify | 0.36992 | 0.36992 | 0.36992 | 0.0 | 0.21 Other | | 0.05554 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328.00 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121130.0 ave 121130 max 121130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121130 Ave neighs/atom = 60.565000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.683642148734, Press = -0.231271264022049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3150.1936 -3150.1936 -3219.3789 -3219.3789 267.7543 267.7543 44418.832 44418.832 258.66753 258.66753 24000 -3147.8225 -3147.8225 -3217.2017 -3217.2017 268.50462 268.50462 44324.198 44324.198 611.54761 611.54761 Loop time of 184.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.469 ns/day, 51.222 hours/ns, 5.423 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.38 | 183.38 | 183.38 | 0.0 | 99.44 Neigh | 0.49005 | 0.49005 | 0.49005 | 0.0 | 0.27 Comm | 0.096116 | 0.096116 | 0.096116 | 0.0 | 0.05 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.38281 | 0.38281 | 0.38281 | 0.0 | 0.21 Other | | 0.05655 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121288.0 ave 121288 max 121288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121288 Ave neighs/atom = 60.644000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.689234828439, Press = 1.49570502524061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3147.8225 -3147.8225 -3217.2017 -3217.2017 268.50462 268.50462 44324.198 44324.198 611.54761 611.54761 25000 -3146.3139 -3146.3139 -3216.9958 -3216.9958 273.54615 273.54615 44612.562 44612.562 -93.617146 -93.617146 Loop time of 203.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.403 hours/ns, 4.925 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.96 | 201.96 | 201.96 | 0.0 | 99.46 Neigh | 0.49573 | 0.49573 | 0.49573 | 0.0 | 0.24 Comm | 0.10265 | 0.10265 | 0.10265 | 0.0 | 0.05 Output | 0.00018865 | 0.00018865 | 0.00018865 | 0.0 | 0.00 Modify | 0.43284 | 0.43284 | 0.43284 | 0.0 | 0.21 Other | | 0.05937 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270.00 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121040.0 ave 121040 max 121040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121040 Ave neighs/atom = 60.520000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.716373623643, Press = 1.63949155140614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3146.3139 -3146.3139 -3216.9958 -3216.9958 273.54615 273.54615 44612.562 44612.562 -93.617146 -93.617146 26000 -3148.4448 -3148.4448 -3218.6579 -3218.6579 271.73195 271.73195 44628.687 44628.687 -236.9315 -236.9315 Loop time of 202.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.267 hours/ns, 4.937 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.48 | 201.48 | 201.48 | 0.0 | 99.46 Neigh | 0.4911 | 0.4911 | 0.4911 | 0.0 | 0.24 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.05 Output | 0.00023296 | 0.00023296 | 0.00023296 | 0.0 | 0.00 Modify | 0.43047 | 0.43047 | 0.43047 | 0.0 | 0.21 Other | | 0.05881 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121114.0 ave 121114 max 121114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121114 Ave neighs/atom = 60.557000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.811276432549, Press = -0.0620088752487079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3148.4448 -3148.4448 -3218.6579 -3218.6579 271.73195 271.73195 44628.687 44628.687 -236.9315 -236.9315 27000 -3145.4895 -3145.4895 -3217.1195 -3217.1195 277.21558 277.21558 44589.216 44589.216 -40.581329 -40.581329 Loop time of 202.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.332 hours/ns, 4.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.67 | 201.67 | 201.67 | 0.0 | 99.44 Neigh | 0.52052 | 0.52052 | 0.52052 | 0.0 | 0.26 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 0.05 Output | 0.00015288 | 0.00015288 | 0.00015288 | 0.0 | 0.00 Modify | 0.43995 | 0.43995 | 0.43995 | 0.0 | 0.22 Other | | 0.0597 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286.00 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121072.0 ave 121072 max 121072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121072 Ave neighs/atom = 60.536000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.820089731953, Press = 0.00335638376944033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3145.4895 -3145.4895 -3217.1195 -3217.1195 277.21558 277.21558 44589.216 44589.216 -40.581329 -40.581329 28000 -3148.9995 -3148.9995 -3217.7605 -3217.7605 266.11219 266.11219 44343.804 44343.804 486.56698 486.56698 Loop time of 202.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.374 hours/ns, 4.927 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.86 | 201.86 | 201.86 | 0.0 | 99.46 Neigh | 0.49525 | 0.49525 | 0.49525 | 0.0 | 0.24 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 0.05 Output | 0.00025386 | 0.00025386 | 0.00025386 | 0.0 | 0.00 Modify | 0.43179 | 0.43179 | 0.43179 | 0.0 | 0.21 Other | | 0.05946 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333.00 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121278.0 ave 121278 max 121278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121278 Ave neighs/atom = 60.639000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.937721862077, Press = 1.03322103447707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3148.9995 -3148.9995 -3217.7605 -3217.7605 266.11219 266.11219 44343.804 44343.804 486.56698 486.56698 29000 -3150.6278 -3150.6278 -3220.2741 -3220.2741 269.53841 269.53841 44734.735 44734.735 -605.68568 -605.68568 Loop time of 189.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.457 ns/day, 52.564 hours/ns, 5.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.17 | 188.17 | 188.17 | 0.0 | 99.44 Neigh | 0.50013 | 0.50013 | 0.50013 | 0.0 | 0.26 Comm | 0.09855 | 0.09855 | 0.09855 | 0.0 | 0.05 Output | 0.00015385 | 0.00015385 | 0.00015385 | 0.0 | 0.00 Modify | 0.39909 | 0.39909 | 0.39909 | 0.0 | 0.21 Other | | 0.05732 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206.00 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120836.0 ave 120836 max 120836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120836 Ave neighs/atom = 60.418000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.972583062811, Press = 1.31613663449401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3150.6278 -3150.6278 -3220.2741 -3220.2741 269.5259.70147 259.70147 44110.233 44110.233 814.75283 814.75283 30000 -3159.3828 -3159.3828 -3223.5592 -3223.5592 248.36959 248.36959 44473.332 44473.332 -184.68208 -184.68208 Loop time of 199.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.434 ns/day, 55.346 hours/ns, 5.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.2 | 198.2 | 198.2 | 0.0 | 99.48 Neigh | 0.46366 | 0.46366 | 0.46366 | 0.0 | 0.23 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.05 Output | 0.00019106 | 0.00019106 | 0.00019106 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 0.21 Other | | 0.05966 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121026.0 ave 121026 max 121026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121026 Ave neighs/atom = 60.513000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.131992314286, Press = 0.321135518969846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3159.3828 -3159.3828 -3223.5592 -3223.5592 248.36959 248.36959 44473.332 44473.332 -184.68208 -184.68208 31000 -3160.683 -3160.683 -3226.3138 -3226.3138 253.9978 253.9978 44311.45 44311.45 102.14957 102.14957 Loop time of 201.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.848 hours/ns, 4.974 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 | 199.97 | 199.97 | 199.97 | 0.0 | 99.46 Neigh | 0.49548 | 0.49548 | 0.49548 | 0.0 | 0.25 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.05 Output | 0.00021452 | 0.00021452 | 0.00021452 | 0.0 | 0.00 Modify | 0.42273 | 0.42273 | 0.42273 | 0.0 | 0.21 Other | | 0.06069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329.00 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121182.0 ave 121182 max 121182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121182 Ave neighs/atom = 60.591000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.096290599239, Press = -1.73795351513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3160.683 -3160.683 -3226.3138 -3226.3138 253.9978 253.9978 44311.45 44311.45 102.14957 102.14957 32000 -3159.0756 -3159.0756 -3225.5786 -3225.5786 257.37349 257.37349 44321.109 44321.109 137.90525 137.90525 Loop time of 203.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.473 hours/ns, 4.919 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.24 | 202.24 | 202.24 | 0.0 | 99.48 Neigh | 0.47107 | 0.47107 | 0.47107 | 0.0 | 0.23 Comm | 0.10193 | 0.10193 | 0.10193 | 0.0 | 0.05 Output | 0.0001539 | 0.0001539 | 0.0001539 | 0.0 | 0.00 Modify | 0.4317 | 0.4317 | 0.4317 | 0.0 | 0.21 Other | | 0.06073 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121056.0 ave 121056 max 121056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121056 Ave neighs/atom = 60.528000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.008430505911, Press = 0.39513151852875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3159.0756 -3159.0756 -3225.5786 -3225.5786 257.37349 257.37349 44321.109 44321.109 137.90525 137.90525 33000 -3160.2737 -3160.2737 -3225.318 -3225.318 251.72816 251.72816 44457.413 44457.413 -243.57291 -243.57291 Loop time of 184.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.468 ns/day, 51.315 hours/ns, 5.413 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 | 183.75 | 183.75 | 183.75 | 0.0 | 99.47 Neigh | 0.4462 | 0.4462 | 0.4462 | 0.0 | 0.24 Comm | 0.093966 | 0.093966 | 0.093966 | 0.0 | 0.05 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.38512 | 0.38512 | 0.38512 | 0.0 | 0.21 Other | | 0.05804 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121066.0 ave 121066 max 121066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121066 Ave neighs/atom = 60.533000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.012157437765, Press = -0.597869072950581 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3160.2737 -3160.2737 -3225.318 -3225.318 251.72816 251.72816 44457.413 44457.413 -243.57291 -243.57291 34000 -3158.1399 -3158.1399 -3223.5829 -3223.5829 253.27098 253.27098 44383.93 44383.93 118.41106 118.41106 Loop time of 195.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.419 hours/ns, 5.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.87 | 194.87 | 194.87 | 0.0 | 99.47 Neigh | 0.46358 | 0.46358 | 0.46358 | 0.0 | 0.24 Comm | 0.098741 | 0.098741 | 0.098741 | 0.0 | 0.05 Output | 0.00025657 | 0.00025657 | 0.00025657 | 0.0 | 0.00 Modify | 0.4121 | 0.4121 | 0.4121 | 0.0 | 0.21 Other | | 0.05963 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342.00 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121058.0 ave 121058 max 121058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121058 Ave neighs/atom = 60.529000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.965440886337, Press = -1.4409868961954 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3158.1399 -3158.1399 -3223.5829 -3223.5829 253.27098 253.27098 44383.93 44383.93 118.41106 118.41106 35000 -3157.9172 -3157.9172 -3224.4358 -3224.4358 257.43394 257.43394 44290.024 44290.024 301.60687 301.60687 Loop time of 203.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.460 hours/ns, 4.920 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.19 | 202.19 | 202.19 | 0.0 | 99.47 Neigh | 0.47268 | 0.47268 | 0.47268 | 0.0 | 0.23 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.05 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.4361 | 0.4361 | 0.4361 | 0.0 | 0.21 Other | | 0.06032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121292.0 ave 121292 max 121292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121292 Ave neighs/atom = 60.646000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.968958626898, Press = 1.40493887933058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3157.9172 -3157.9172 -3224.4358 -3224.4358 257.43394 257.43394 44290.024 44290.024 301.60687 301.60687 36000 -3162.8418 -3162.8418 -3226.5835 -3226.5835 246.68714 246.68714 44496.175 44496.175 -359.87557 -359.87557 Loop time of 202.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.316 hours/ns, 4.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.65 | 201.65 | 201.65 | 0.0 | 99.46 Neigh | 0.49488 | 0.49488 | 0.49488 | 0.0 | 0.24 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 0.05 Output | 0.00021968 | 0.00021968 | 0.00021968 | 0.0 | 0.00 Modify | 0.43319 | 0.43319 | 0.43319 | 0.0 | 0.21 Other | | 0.06046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3275.00 ave 3275 max 3275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120758.0 ave 120758 max 120758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120758 Ave neighs/atom = 60.379000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.949764983699, Press = -0.86874281615918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3162.8418 -3162.8418 -3226.5835 -3226.5835 246.68714 246.68714 44496.175 44496.175 -359.87557 -359.87557 37000 -3159.0724 -3159.0724 -3225.1473 -3225.1473 255.71667 255.71667 44246.019 44246.019 366.44724 366.44724 Loop time of 203.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.449 hours/ns, 4.921 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.12 | 202.12 | 202.12 | 0.0 | 99.46 Neigh | 0.49776 | 0.49776 | 0.49776 | 0.0 | 0.24 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.05 Output | 0.00015178 | 0.00015178 | 0.00015178 | 0.0 | 0.00 Modify | 0.43767 | 0.43767 | 0.43767 | 0.0 | 0.22 Other | | 0.06108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 mogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121044.0 ave 121044 max 121044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121044 Ave neighs/atom = 60.522000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.703592653292, Press = -0.0132016519882521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3148.6039 -3148.6039 -3220.0417 -3220.0417 276.47151 276.47151 44457.016 44457.016 208.36744 208.36744 38000 -3148.3025 -3148.3025 -3220.7732 -3220.7732 280.46875 280.46875 44535.316 44535.316 -101.9484 -101.9484 Loop time of 203.708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.586 hours/ns, 4.909 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 | 202.56 | 202.56 | 202.56 | 0.0 | 99.44 Neigh | 0.54469 | 0.54469 | 0.54469 | 0.0 | 0.27 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.05 Output | 0.00019796 | 0.00019796 | 0.00019796 | 0.0 | 0.00 Modify | 0.43911 | 0.43911 | 0.43911 | 0.0 | 0.22 Other | | 0.05982 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120924.0 ave 120924 max 120924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120924 Ave neighs/atom = 60.462000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.711119529405, Press = 1.21702060401155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3148.3025 -3148.3025 -3220.7732 -3220.7732 280.46875 280.46875 44535.316 44535.316 -101.9484 -101.9484 39000 -3146.564 -3146.564 -3215.808 -3215.808 267.98152 267.98152 44666.138 44666.138 -288.09729 -288.09729 Loop time of 203.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.470 hours/ns, 4.919 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 | 202.17 | 202.17 | 202.17 | 0.0 | 99.45 Neigh | 0.52178 | 0.52178 | 0.52178 | 0.0 | 0.26 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.05 Output | 0.00019089 | 0.00019089 | 0.00019089 | 0.0 | 0.00 Modify | 0.43492 | 0.43492 | 0.43492 | 0.0 | 0.21 Other | | 0.05897 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120878.0 ave 120878 max 120878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120878 Ave neighs/atom = 60.439000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.77221526351, Press = -0.0059059770947471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3146.564 -3146.564 -3215.808 -3215.808 267.98152 267.98152 44666.138 44666.138 -288.09729 -288.09729 40000 -3147.6809 -3147.6809 -3219.1818 -3219.1818 276.71601 276.71601 44431.084 44431.084 272.53591 272.53591 Loop time of 203.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.424 ns/day, 56.583 hours/ns, 4.909 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 | 202.6 | 202.6 | 202.6 | 0.0 | 99.46 Neigh | 0.49885 | 0.49885 | 0.49885 | 0.0 | 0.24 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.05 Output | 0.00020772 | 0.00020772 | 0.00020772 | 0.0 | 0.00 Modify | 0.43482 | 0.43482 | 0.43482 | 0.0 | 0.21 Other | | 0.06026 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121154.0 ave 121154 max 121154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121154 Ave neighs/atom = 60.577000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.786615255943, Press = 0.377895924849309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3147.6809 -3147.6809 -3219.1818 -3219.1818 276.71601 276.71601 44431.084 44431.084 272.53591 272.53591 41000 -3151.4333 -3151.4333 -3221.045 -3221.045 269.40453 269.40453 44558.556 44558.556 -174.58878 -174.58878 Loop time of 174.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.518 hours/ns, 5.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.69 | 173.69 | 173.69 | 0.0 | 99.44 Neigh | 0.47567 | 0.47567 | 0.47567 | 0.0 | 0.27 Comm | 0.091119 | 0.091119 | 0.091119 | 0.0 | 0.05 Output | 0.00015173 | 0.00015173 | 0.00015173 | 0.0 | 0.00 Modify | 0.35232 | 0.35232 | 0.35232 | 0.0 | 0.20 Other | | 0.05482 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351.00 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121052.0 ave 121052 max 121052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121052 Ave neighs/atom = 60.526000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.773019580187, Press = 2.19073166451561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3151.4333 -3151.4333 -3221.045 -3221.045 269.40453 269.40453 44558.556 44558.556 -174.58878 -174.58878 42000 -3149.8276 -3149.8276 -3219.7479 -3219.7479 270.5991 270.5991 44681.304 44681.304 -469.45662 -469.45662 Loop time of 173.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.277 hours/ns, 5.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.83 | 172.83 | 172.83 | 0.0 | 99.44 Neigh | 0.47439 | 0.47439 | 0.47439 | 0.0 | 0.27 Comm | 0.09044 | 0.09044 | 0.09044 | 0.0 | 0.05 Output | 0.00015222 | 0.00015222 | 0.00015222 | 0.0 | 0.00 Modify | 0.34981 | 0.34981 | 0.34981 | 0.0 | 0.20 Other | | 0.05493 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315.00 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120702.0 ave 120702 max 120702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120702 Ave neighs/atom = 60.351000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.726674176425, Press = -0.113605426679486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3149.8276 -3149.8276 -3219.7479 -3219.7479 270.5991 270.5991 44681.304 44681.304 -469.45662 -469.45662 43000 -3148.0074 -3148.0074 -3218.4942 -3218.4942 272.79127 272.79127 44376.346 44376.346 437.6214 437.6214 Loop time of 173.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.315 hours/ns, 5.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.96 | 172.96 | 172.96 | 0.0 | 99.44 Neigh | 0.47519 | 0.47519 | 0.47519 | 0.0 | 0.27 Comm | 0.089943 | 0.089943 | 0.089943 | 0.0 | 0.05 Output | 0.00015444 | 0.00015444 | 0.00015444 | 0.0 | 0.00 Modify | 0.35027 | 0.35027 | 0.35027 | 0.0 | 0.20 Other | | 0.05474 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368.00 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121144.0 ave 121144 max 121144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121144 Ave neighs/atom = 60.572000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.751136055835, Press = 0.159709456066151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3148.0074 -3148.0074 -3218.4942 -3218.4942 272.79127 272.79127 44376.346 44376.346 437.6214 437.6214 44000 -3148.6002 -3148.6002 -3219.406 -3219.406 274.02551 274.02551 44519.813 44519.813 42.745589 42.745589 Loop time of 174.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.496 ns/day, 48.349 hours/ns, 5.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.11 | 173.11 | 173.11 | 0.0 | 99.46 Neigh | 0.45413 | 0.45413 | 0.45413 | 0.0 | 0.26 Comm | 0.089747 | 0.089747 | 0.089747 | 0.0 | 0.05 Output | 0.00015261 | 0.00015261 | 0.00015261 | 0.0 | 0.00 Modify | 0.3495 | 0.3495 | 0.3495 | 0.0 | 0.20 Other | | 0.05476 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265.00 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120932.0 ave 120932 max 120932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120932 Ave neighs/atom = 60.466000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.774804362684, Press = 1.6875152497729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3148.6002 -3148.6002 -3219.406 -3219.406 274.02551 274.02551 44519.813 44519.813 42.745589 42.745589 45000 -3147.3085 -3147.3085 -3219.2979 -3219.2979 278.60617 278.60617 44690.62 44690.62 -339.45239 -339.45239 Loop time of 173.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.226 hours/ns, 5.760 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.64 | 172.64 | 172.64 | 0.0 | 99.44 Neigh | 0.47414 | 0.47414 | 0.47414 | 0.0 | 0.27 Comm | 0.089899 | 0.089899 | 0.089899 | 0.0 | 0.05 Output | 0.00015173 | 0.00015173 | 0.00015173 | 0.0 | 0.00 Modify | 0.35058 | 0.35058 | 0.35058 | 0.0 | 0.20 Other | | 0.05418 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336.00 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120792.0 ave 120792 max 120792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120792 Ave neighs/atom = 60.396000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.836792947053, Press = 0.424609147018612 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3147.3085 -3147.3085 -3219.2979 -3219.2979 278.60617 278.60617 44690.62 44690.62 -339.45239 -339.45239 46000 -3149.5271 -3149.5271 -3219.3198 -3219.3198 270.10515 270.10515 44463.719 44463.719 130.43114 130.43114 Loop time of 173.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.243 hours/ns, 5.758 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.73 | 172.73 | 172.73 | 0.0 | 99.45 Neigh | 0.45336 | 0.45336 | 0.45336 | 0.0 | 0.26 Comm | 0.089625 | 0.089625 | 0.089625 | 0.0 | 0.05 Output | 0.00015348 | 0.00015348 | 0.00015348 | 0.0 | 0.00 Modify | 0.35032 | 0.35032 | 0.35032 | 0.0 | 0.20 Other | | 0.05468 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3268.00 ave 3268 max 3268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121100.0 ave 121100 max 121100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121100 Ave neighs/atom = 60.550000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.859275575806, Press = 0.366505715382047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3149.5271 -3149.5271 -3219.3198 -3219.3198 270.10515 270.10515 44463.719 44463.719 130.43114 130.43114 47000 -3150.1909 -3150.1909 -3218.1869 -3218.1869 263.15135 263.15135 44471.448 44471.448 155.47608 155.47608 Loop time of 173.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.322 hours/ns, 5.749 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.99 | 172.99 | 172.99 | 0.0 | 99.44 Neigh | 0.47558 | 0.47558 | 0.47558 | 0.0 | 0.27 Comm | 0.09019 | 0.09019 | 0.09019 | 0.0 | 0.05 Output | 0.00015246 | 0.00015246 | 0.00015246 | 0.0 | 0.00 Modify | 0.34986 | 0.34986 | 0.34986 | 0.0 | 0.20 Other | | 0.05479 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382.00 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121178.0 ave 121178 max 121178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121178 Ave neighs/atom = 60.589000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.899677727613, Press = 0.348209337036378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3150.1909 -3150.1909 -3218.1869 -3218.1869 263.15135 263.15135 44471.448 44471.448 155.47608 155.47608 48000 -3147.7483 -3147.7483 -3217.6436 -3217.6436 270.50191 270.50191 44551.976 44551.976 -39.981995 -39.981995 Loop time of 173.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.309 hours/ns, 5.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.97 | 172.97 | 172.97 | 0.0 | 99.46 Neigh | 0.45339 | 0.45339 | 0.45339 | 0.0 | 0.26 Comm | 0.090057 | 0.090057 | 0.090057 | 0.0 | 0.05 Output | 0.00019125 | 0.00019125 | 0.00019125 | 0.0 | 0.00 Modify | 0.34957 | 0.34957 | 0.34957 | 0.0 | 0.20 Other | | 0.0545 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121036.0 ave 121036 max 121036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121036 Ave neighs/atom = 60.518000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.896156176031, Press = 0.350198648186857 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3147.7483 -3147.7483 -3217.6436 -3217.6436 270.50191 270.50191 44551.976 44551.976 -39.981995 -39.981995 49000 -3152.6461 -3152.6461 -3221.5853 -3221.5853 266.80184 266.80184 44483.142 44483.142 -0.25695551 -0.25695551 Loop time of 173.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.284 hours/ns, 5.753 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.87 | 172.87 | 172.87 | 0.0 | 99.45 Neigh | 0.45354 | 0.45354 | 0.45354 | 0.0 | 0.26 Comm | 0.089365 | 0.089365 | 0.089365 | 0.0 | 0.05 Output | 0.00015295 | 0.00015295 | 0.00015295 | 0.0 | 0.00 Modify | 0.35114 | 0.35114 | 0.35114 | 0.0 | 0.20 Other | | 0.05442 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329.00 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120928.0 ave 120928 max 120928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120928 Ave neighs/atom = 60.464000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.870013324848, Press = 0.486499402472969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3152.6461 -3152.6461 -3221.5853 -3221.5853 266.80184 266.80184 44483.142 44483.142 -0.25695551 -0.25695551 50000 -3146.4745 -3146.4745 -3217.9325 -3217.9325 276.54998 276.54998 44661.985 44661.985 -266.5292 -266.5292 Loop time of 173.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.289 hours/ns, 5.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.89 | 172.89 | 172.89 | 0.0 | 99.45 Neigh | 0.45348 | 0.45348 | 0.45348 | 0.0 | 0.26 Comm | 0.090296 | 0.090296 | 0.090296 | 0.0 | 0.05 Output | 0.00015111 | 0.00015111 | 0.00015111 | 0.0 | 0.00 Modify | 0.35013 | 0.35013 | 0.35013 | 0.0 | 0.20 Other | | 0.05451 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120914.0 ave 120914 max 120914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120914 Ave neighs/atom = 60.457000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.834686718488, Press = 0.570914636289629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3146.4745 -3146.4745 -3217.9325 -3217.9325 276.54998 276.54998 44661.985 44661.985 -266.5292 -266.5292 51000 -3148.1926 -3148.1926 -3219.3458 -3219.3458 275.37008 275.37008 44487.886 44487.886 146.96668 146.96668 Loop time of 173.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.206 hours/ns, 5.762 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.55 | 172.55 | 172.55 | 0.0 | 99.43 Neigh | 0.49684 | 0.49684 | 0.49684 | 0.0 | 0.29 Comm | 0.090103 | 0.090103 | 0.090103 | 0.0 | 0.05 Output | 0.00015261 | 0.00015261 | 0.00015261 | 0.0 | 0.00 Modify | 0.35103 | 0.35103 | 0.35103 | 0.0 | 0.20 Other | | 0.054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326.00 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121070.0 ave 121070 max 121070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121070 Ave neighs/atom = 60.535000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.823573134146, Press = 0.285576945021293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3148.1926 -3148.1926 -3219.3458 -3219.3458 275.37008 275.37008 44487.886 44487.886 146.96668 146.96668 52000 -3147.2241 -3147.2241 -3219.4495 -3219.4495 279.51973 279.51973 44588.187 44588.187 -159.12696 -159.12696 Loop time of 173.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.291 hours/ns, 5.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.88 | 172.88 | 172.88 | 0.0 | 99.44 Neigh | 0.47553 | 0.47553 | 0.47553 | 0.0 | 0.27 Comm | 0.090156 | 0.090156 | 0.090156 | 0.0 | 0.05 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.35076 | 0.35076 | 0.35076 | 0.0 | 0.20 Other | | 0.05467 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322.00 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120986.0 ave 120986 max 120986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120986 Ave neighs/atom = 60.493000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.820476390518, Press = 0.679713286061006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3147.2241 -3147.2241 -3219.4495 -3219.4495 279.51973 279.51973 44588.187 44588.187 -159.12696 -159.12696 53000 -3149.2723 -3149.2723 -3219.3063 -3219.3063 271.03912 271.03912 44738.807 44738.807 -601.27518 -601.27518 Loop time of 173.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.274 hours/ns, 5.754 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.82 | 172.82 | 172.82 | 0.0 | 99.44 Neigh | 0.4756 | 0.4756 | 0.4756 | 0.0 | 0.27 Comm | 0.090352 | 0.090352 | 0.090352 | 0.0 | 0.05 Output | 0.00015322 | 0.00015322 | 0.00015322 | 0.0 | 0.00 Modify | 0.35029 | 0.35029 | 0.35029 | 0.0 | 0.20 Other | | 0.05418 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3257.00 ave 3257 max 3257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120746.0 ave 120746 max 120746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120746 Ave neighs/atom = 60.373000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.819525839292, Press = 0.44465534392573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3149.2723 -3149.2723 -3219.3063 -3219.3063 271.03912 271.03912 44738.807 44738.807 -601.27518 -601.27518 54000 -3149.2995 -3149.2995 -3221.0595 -3221.0595 277.71858 277.71858 44392.779 44392.779 317.8326 317.8326 Loop time of 173.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.249 hours/ns, 5.757 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.73 | 172.73 | 172.73 | 0.0 | 99.44 Neigh | 0.47504 | 0.47504 | 0.47504 | 0.0 | 0.27 Comm | 0.090312 | 0.090312 | 0.090312 | 0.0 | 0.05 Output | 0.00015449 | 0.00015449 | 0.00015449 | 0.0 | 0.00 Modify | 0.35016 | 0.35016 | 0.35016 | 0.0 | 0.20 Other | | 0.05405 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376.00 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121102.0 ave 121102 max 121102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121102 Ave neighs/atom = 60.551000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.829545591598, Press = -0.233912394061649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3149.2995 -3149.2995 -3221.0595 -3221.0595 277.71858 277.71858 44392.779 44392.779 317.8326 317.8326 55000 -3149.6525 -3149.6525 -3219.8998 -3219.8998 271.86427 271.86427 44414.918 44414.918 237.9902 237.9902 Loop time of 173.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.497 ns/day, 48.301 hours/ns, 5.751 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.91 | 172.91 | 172.91 | 0.0 | 99.44 Neigh | 0.47476 | 0.47476 | 0.47476 | 0.0 | 0.27 Comm | 0.09099 | 0.09099 | 0.09099 | 0.0 | 0.05 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.34937 | 0.34937 | 0.34937 | 0.0 | 0.20 Other | | 0.05488 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291.00 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121118.0 ave 121118 max 121118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121118 Ave neighs/atom = 60.559000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.778766892313, Press = 0.73718384509751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3149.6525 -3149.6525 -3219.8998 -3219.8998 271.86427 271.86427 44414.918 44414.918 237.9902 237.9902 56000 -3145.2884 -3145.2884 -3218.1865 -3218.1865 282.12316 282.12316 44560.57 44560.57 31.564004 31.564004 Loop time of 168.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.742 hours/ns, 5.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.33 | 167.33 | 167.33 | 0.0 | 99.44 Neigh | 0.46063 | 0.46063 | 0.46063 | 0.0 | 0.27 Comm | 0.087998 | 0.087998 | 0.087998 | 0.0 | 0.05 Output | 0.00045656 | 0.00045656 | 0.00045656 | 0.0 | 0.00 Modify | 0.34116 | 0.34116 | 0.34116 | 0.0 | 0.20 Other | | 0.05403 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121024.0 ave 121024 max 121024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121024 Ave neighs/atom = 60.512000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.784278887599, Press = 0.428647456469275 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3145.2884 -3145.2884 -3218.1865 -3218.1865 282.12316 282.12316 44560.57 44560.57 31.564004 31.564004 57000 -3150.365 -3150.365 -3220.6015 -3220.6015 271.82232 271.82232 44556.591 44556.591 -136.73867 -136.73867 Loop time of 168.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.899 hours/ns, 5.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.89 | 167.89 | 167.89 | 0.0 | 99.44 Neigh | 0.46243 | 0.46243 | 0.46243 | 0.0 | 0.27 Comm | 0.088516 | 0.088516 | 0.088516 | 0.0 | 0.05 Output | 0.00014452 | 0.00014452 | 0.00014452 | 0.0 | 0.00 Modify | 0.3418 | 0.3418 | 0.3418 | 0.0 | 0.20 Other | | 0.0536 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311.00 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120908.0 ave 120908 max 120908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120908 Ave neighs/atom = 60.454000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.824897429981, Press = 0.400070152671285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3150.365 -3150.365 -3220.6015 -3220.6015 271.82232 271.82232 44556.591 44556.591 -136.73867 -136.73867 58000 -3146.7007 -3146.7007 -3217.3173 -3217.3173 273.29383 273.29383 44587.892 44587.892 -79.195909 -79.195909 Loop time of 166.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.518 ns/day, 46.311 hours/ns, 5.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.78 | 165.78 | 165.78 | 0.0 | 99.44 Neigh | 0.45683 | 0.45683 | 0.45683 | 0.0 | 0.27 Comm | 0.087643 | 0.087643 | 0.087643 | 0.0 | 0.05 Output | 0.00015343 | 0.00015343 | 0.00015343 | 0.0 | 0.00 Modify | 0.33878 | 0.33878 | 0.33878 | 0.0 | 0.20 Other | | 0.05309 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121066.0 ave 121066 max 121066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121066 Ave neighs/atom = 60.533000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.808440712766, Press = 0.00698246625405961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3146.7007 -3146.7007 -3217.3173 -3217.3173 273.29383 273.29383 44587.892 44587.892 -79.195909 -79.195909 59000 -3148.3235 -3148.3235 -3219.358 -3219.358 274.91079 274.91079 44490.09 44490.09 121.84686 121.84686 Loop time of 166.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.388 hours/ns, 5.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.06 | 166.06 | 166.06 | 0.0 | 99.44 Neigh | 0.45646 | 0.45646 | 0.45646 | 0.0 | 0.27 Comm | 0.087294 | 0.087294 | 0.087294 | 0.0 | 0.05 Output | 0.00014535 | 0.00014535 | 0.00014535 | 0.0 | 0.00 Modify | 0.3384 | 0.3384 | 0.3384 | 0.0 | 0.20 Other | | 0.05348 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121062.0 ave 121062 max 121062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121062 Ave neighs/atom = 60.531000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.802237569653, Press = 0.666110466445508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3148.3235 -3148.3235 -3219.358 -3219.358 274.91079 274.91079 44490.09 44490.09 121.84686 121.84686 60000 -3145.5077 -3145.5077 -3218.3027 -3218.3027 281.72433 281.72433 44714.493 44714.493 -378.29771 -378.29771 Loop time of 166.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.153 hours/ns, 6.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.22 | 165.22 | 165.22 | 0.0 | 99.44 Neigh | 0.45456 | 0.45456 | 0.45456 | 0.0 | 0.27 Comm | 0.087386 | 0.087386 | 0.087386 | 0.0 | 0.05 Output | 0.00014519 | 0.00014519 | 0.00014519 | 0.0 | 0.00 Modify | 0.33716 | 0.33716 | 0.33716 | 0.0 | 0.20 Other | | 0.05321 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120720.0 ave 120720 max 120720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120720 Ave neighs/atom = 60.360000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.830194279381, Press = 0.0158433879516036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3145.5077 -3145.5077 -3218.3027 -3218.3027 281.72433 281.72433 44714.493 44714.493 -378.29771 -378.29771 61000 -3147.9363 -3147.9363 -3219.7356 -3219.7356 277.87051 277.87051 44324.262 44324.262 573.10949 573.10949 Loop time of 166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.111 hours/ns, 6.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.09 | 165.09 | 165.09 | 0.0 | 99.45 Neigh | 0.4326 | 0.4326 | 0.4326 | 0.0 | 0.26 Comm | 0.086596 | 0.086596 | 0.086596 | 0.0 | 0.05 Output | 0.00014579 | 0.00014579 | 0.00014579 | 0.0 | 0.00 Modify | 0.33671 | 0.33671 | 0.33671 | 0.0 | 0.20 Other | | 0.05302 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291.00 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121074.0 ave 121074 max 121074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121074 Ave neighs/atom = 60.537000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.852114689209, Press = 0.491921919867983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3147.9363 -3147.9363 -3219.7356 -3219.7356 277.87051 277.87051 44324.262 44324.262 573.10949 573.10949 62000 -3148.815 -3148.815 -3218.0002 -3218.0002 267.75379 267.75379 44702.973 44702.973 -477.10711 -477.10711 Loop time of 168.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.735 hours/ns, 5.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.3 | 167.3 | 167.3 | 0.0 | 99.44 Neigh | 0.46065 | 0.46065 | 0.46065 | 0.0 | 0.27 Comm | 0.087443 | 0.087443 | 0.087443 | 0.0 | 0.05 Output | 0.00015296 | 0.00015296 | 0.00015296 | 0.0 | 0.00 Modify | 0.33999 | 0.33999 | 0.33999 | 0.0 | 0.20 Other | | 0.05374 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120890.0 ave 120890 max 120890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120890 Ave neighs/atom = 60.445000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.86379102189, Press = 0.710636289377757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3148.815 -3148.815 -3218.0002 -3218.0002 267.75379 267.75379 44702.973 44702.973 -477.10711 -477.10711 63000 -3148.5424 -3148.5424 -3219.3329 -3219.3329 273.96661 273.96661 44575.724 44575.724 -95.159163 -95.159163 Loop time of 166.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.387 hours/ns, 5.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.06 | 166.06 | 166.06 | 0.0 | 99.44 Neigh | 0.45408 | 0.45408 | 0.45408 | 0.0 | 0.27 Comm | 0.087226 | 0.087226 | 0.087226 | 0.0 | 0.05 Output | 0.00014487 | 0.00014487 | 0.00014487 | 0.0 | 0.00 Modify | 0.33864 | 0.33864 | 0.33864 | 0.0 | 0.20 Other | | 0.05315 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120900.0 ave 120900 max 120900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120900 Ave neighs/atom = 60.450000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.870754043039, Press = -0.103250890902011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3148.5424 -3148.5424 -3219.3329 -3219.3329 273.96661 273.96661 44575.724 44575.724 -95.159163 -95.159163 64000 -3145.8629 -3145.8629 -3218.6942 -3218.6942 281.86454 281.86454 44504.849 44504.849 161.2629 161.2629 Loop time of 168.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.748 hours/ns, 5.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.37 | 167.37 | 167.37 | 0.0 | 99.45 Neigh | 0.43944 | 0.43944 | 0.43944 | 0.0 | 0.26 Comm | 0.087063 | 0.087063 | 0.087063 | 0.0 | 0.05 Output | 0.00014338 | 0.00014338 | 0.00014338 | 0.0 | 0.00 Modify | 0.34015 | 0.34015 | 0.34015 | 0.0 | 0.20 Other | | 0.0533 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121276.0 ave 121276 max 121276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121276 Ave neighs/atom = 60.638000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.893286708928, Press = 0.496626861385884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3145.8629 -3145.8629 -3218.6942 -3218.6942 281.86454 281.86454 44504.849 44504.849 161.2629 161.2629 65000 -3148.4291 -3148.4291 -3218.2157 -3218.2157 270.08131 270.08131 44619.731 44619.731 -237.12343 -237.12343 Loop time of 167.904 on 1 procs for 1000 steps with 2000 atoms Performance: 0.515 ns/day, 46.640 hours/ns, 5.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.98 | 166.98 | 166.98 | 0.0 | 99.45 Neigh | 0.43832 | 0.43832 | 0.43832 | 0.0 | 0.26 Comm | 0.087735 | 0.087735 | 0.087735 | 0.0 | 0.05 Output | 0.0001454 | 0.0001454 | 0.0001454 | 0.0 | 0.00 Modify | 0.34018 | 0.34018 | 0.34018 | 0.0 | 0.20 Other | | 0.05358 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286.00 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120962.0 ave 120962 max 120962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120962 Ave neighs/atom = 60.481000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.889165964367, Press = 0.407284898924107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3148.4291 -3148.4291 -3218.2157 -3218.2157 270.08131 270.08131 44619.731 44619.731 -237.12343 -237.12343 66000 -3149.3064 -3149.3064 -3219.427 -3219.427 271.37383 271.37383 44567.784 44567.784 -115.74572 -115.74572 Loop time of 164.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.832 hours/ns, 6.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.07 | 164.07 | 164.07 | 0.0 | 99.44 Neigh | 0.45141 | 0.45141 | 0.45141 | 0.0 | 0.27 Comm | 0.086337 | 0.086337 | 0.086337 | 0.0 | 0.05 Output | 0.00015331 | 0.00015331 | 0.00015331 | 0.0 | 0.00 Modify | 0.3352 | 0.3352 | 0.3352 | 0.0 | 0.20 Other | | 0.05302 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324.00 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120806.0 ave 120806 max 120806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120806 Ave neighs/atom = 60.403000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.928860632552, Press = -0.262331421639472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3149.3064 -3149.3064 -3219.427 -3219.427 271.37383 271.37383 44567.784 44567.784 -115.74572 -115.74572 67000 -3145.4965 -3145.4965 -3219.3845 -3219.3845 285.95415 285.95415 44325.08 44325.08 618.30031 618.30031 Loop time of 165.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.523 ns/day, 45.886 hours/ns, 6.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.26 | 164.26 | 164.26 | 0.0 | 99.44 Neigh | 0.45185 | 0.45185 | 0.45185 | 0.0 | 0.27 Comm | 0.085873 | 0.085873 | 0.085873 | 0.0 | 0.05 Output | 0.0001455 | 0.0001455 | 0.0001455 | 0.0 | 0.00 Modify | 0.33566 | 0.33566 | 0.33566 | 0.0 | 0.20 Other | | 0.05276 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292.00 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121284.0 ave 121284 max 121284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121284 Ave neighs/atom = 60.642000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.947338549693, Press = 0.381432919211254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3145.4965 -3145.4965 -3219.3845 -3219.3845 285.95415 285.95415 44325.08 44325.08 618.30031 618.30031 68000 -3147.8903 -3147.8903 -3218.8309 -3218.8309 274.54764 274.54764 44716.078 44716.078 -527.55141 -527.55141 Loop time of 167.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.470 hours/ns, 5.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.33 | 166.33 | 166.33 | 0.0 | 99.43 Neigh | 0.47806 | 0.47806 | 0.47806 | 0.0 | 0.29 Comm | 0.088116 | 0.088116 | 0.088116 | 0.0 | 0.05 Output | 0.00014777 | 0.00014777 | 0.00014777 | 0.0 | 0.00 Modify | 0.33854 | 0.33854 | 0.33854 | 0.0 | 0.20 Other | | 0.05331 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291.00 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120976.0 ave 120976 max 120976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120976 Ave neighs/atom = 60.488000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.960936430972, Press = 1.02147662033535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3147.8903 -3147.8903 -3218.8309 -3218.8309 274.54764 274.54764 44716.078 44716.078 -527.55141 -527.55141 69000 -3149.3876 -3149.3876 -3219.8762 -3219.8762 272.79794 272.79794 44560.179 44560.179 -91.343049 -91.343049 Loop time of 168.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.698 hours/ns, 5.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.2 | 167.2 | 167.2 | 0.0 | 99.45 Neigh | 0.436 | 0.436 | 0.436 | 0.0 | 0.26 Comm | 0.087585 | 0.087585 | 0.087585 | 0.0 | 0.05 Output | 0.00014489 | 0.00014489 | 0.00014489 | 0.0 | 0.00 Modify | 0.3411 | 0.3411 | 0.3411 | 0.0 | 0.20 Other | | 0.0534 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307.00 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120850.0 ave 120850 max 120850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120850 Ave neighs/atom = 60.425000 Neighbor list builds = 21 Dangerous builds = 0 44532.3163776901 LAMMPS calculation completed