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 = 2.9385732 2.9385732 2.9385732 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.385732 29.385732 29.385732) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.385732 29.385732 29.385732) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 25375.2043761954 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_715003088863_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6959.3375 -6959.3375 -7045.4205 -7045.4205 333.15 333.15 25375.204 25375.204 3623.5224 3623.5224 1000 -7047.8699 -7047.8699 -7132.8273 -7132.8273 328.79391 328.79391 24121.984 24121.984 -384.54446 -384.54446 Loop time of 30.9734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.286 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 | 30.236 | 30.236 | 30.236 | 0.0 | 97.62 Neigh | 0.18973 | 0.18973 | 0.18973 | 0.0 | 0.61 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.41 Output | 0.00019677 | 0.00019677 | 0.00019677 | 0.0 | 0.00 Modify | 0.35485 | 0.35485 | 0.35485 | 0.0 | 1.15 Other | | 0.06568 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225.00 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306782.0 ave 306782 max 306782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306782 Ave neighs/atom = 153.39100 Neighbor list builds = 4 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7047.8699 -7047.8699 -7132.8273 -7132.8273 328.79391 328.79391 24121.984 24121.984 -384.54446 -384.54446 2000 -7096.8017 -7096.8017 -7182.829 -7182.829 332.93426 332.93426 23523.808 23523.808 -28.113598 -28.113598 Loop time of 32.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.912 hours/ns, 31.168 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 | 31.35 | 31.35 | 31.35 | 0.0 | 97.71 Neigh | 0.19399 | 0.19399 | 0.19399 | 0.0 | 0.60 Comm | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.38 Output | 0.0001934 | 0.0001934 | 0.0001934 | 0.0 | 0.00 Modify | 0.35327 | 0.35327 | 0.35327 | 0.0 | 1.10 Other | | 0.06444 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5164.00 ave 5164 max 5164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312982.0 ave 312982 max 312982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312982 Ave neighs/atom = 156.49100 Neighbor list builds = 4 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7096.8017 -7096.8017 -7182.829 -7182.829 332.93426 332.93426 23523.808 23523.808 -28.113598 -28.113598 3000 -7102.8669 -7102.8669 -7188.677 -7188.677 332.09431 332.09431 23565.113 23565.113 -1182.4984 -1182.4984 Loop time of 31.0181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.616 hours/ns, 32.239 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 | 30.397 | 30.397 | 30.397 | 0.0 | 98.00 Neigh | 0.093121 | 0.093121 | 0.093121 | 0.0 | 0.30 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.38 Output | 0.0002338 | 0.0002338 | 0.0002338 | 0.0 | 0.00 Modify | 0.34457 | 0.34457 | 0.34457 | 0.0 | 1.11 Other | | 0.06461 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312232.0 ave 312232 max 312232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312232 Ave neighs/atom = 156.11600 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7102.8669 -7102.8669 -7188.677 -7188.677 332.09431 332.09431 23565.113 23565.113 -1182.4984 -1182.4984 4000 -7108.7613 -7108.7613 -7193.01 -7193.01 326.05132 326.05132 23461.118 23461.118 1282.3467 1282.3467 Loop time of 31.1953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.770 ns/day, 8.665 hours/ns, 32.056 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 | 30.568 | 30.568 | 30.568 | 0.0 | 97.99 Neigh | 0.092364 | 0.092364 | 0.092364 | 0.0 | 0.30 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.39 Output | 0.00022558 | 0.00022558 | 0.00022558 | 0.0 | 0.00 Modify | 0.34942 | 0.34942 | 0.34942 | 0.0 | 1.12 Other | | 0.06462 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5165.00 ave 5165 max 5165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311234.0 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 155.61700 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7108.7613 -7108.7613 -7193.01 -7193.01 326.05132 326.05132 23461.118 23461.118 1282.3467 1282.3467 5000 -7111.0013 -7111.0013 -7195.9795 -7195.9795 328.8742 328.8742 23509.454 23509.454 1430.2887 1430.2887 Loop time of 30.8825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.578 hours/ns, 32.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.302 | 30.302 | 30.302 | 0.0 | 98.12 Neigh | 0.046228 | 0.046228 | 0.046228 | 0.0 | 0.15 Comm | 0.11954 | 0.11954 | 0.11954 | 0.0 | 0.39 Output | 0.00016306 | 0.00016306 | 0.00016306 | 0.0 | 0.00 Modify | 0.3496 | 0.3496 | 0.3496 | 0.0 | 1.13 Other | | 0.06532 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5139.00 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310744.0 ave 310744 max 310744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310744 Ave neighs/atom = 155.37200 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 328.168062831973, Press = -1178.99522386106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7111.0013 -7111.0013 -7195.9795 -7195.9795 328.8742 328.8742 23509.454 23509.454 1430.2887 1430.2887 6000 -7104.3258 -7104.3258 -7194.4435 -7194.4435 348.76474 348.76474 23495.033 23495.033 2418.9957 2418.9957 Loop time of 30.6982 on 1 procs for 1000 steps with 2000 atoms Performance: 2.814 ns/day, 8.527 hours/ns, 32.575 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 | 30.142 | 30.142 | 30.142 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.39 Output | 0.00019872 | 0.00019872 | 0.00019872 | 0.0 | 0.00 Modify | 0.37142 | 0.37142 | 0.37142 | 0.0 | 1.21 Other | | 0.06536 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5151.00 ave 5151 max 5151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311346.0 ave 311346 max 311346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311346 Ave neighs/atom = 155.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.051185382979, Press = -134.077866446339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7104.3258 -7104.3258 -7194.4435 -7194.4435 348.76474 348.76474 23495.033 23495.033 2418.9957 2418.9957 7000 -7108.5308 -7108.5308 -7194.633 -7194.633 333.22462 333.22462 23531.119 23531.119 -712.18773 -712.18773 Loop time of 32.2635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.962 hours/ns, 30.995 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 | 31.696 | 31.696 | 31.696 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.38 Output | 0.00015485 | 0.00015485 | 0.00015485 | 0.0 | 0.00 Modify | 0.37892 | 0.37892 | 0.37892 | 0.0 | 1.17 Other | | 0.066 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186.00 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311502.0 ave 311502 max 311502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311502 Ave neighs/atom = 155.75100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.007745423212, Press = -45.8974389889964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7108.5308 -7108.5308 -7194.633 -7194.633 333.22462 333.22462 23531.119 23531.119 -712.18773 -712.18773 8000 -7103.1402 -7103.1402 -7192.0748 -7192.0748 344.18582 344.18582 23568.181 23568.181 -3110.0124 -3110.0124 Loop time of 32.3525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.671 ns/day, 8.987 hours/ns, 30.910 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 | 31.786 | 31.786 | 31.786 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.38 Output | 0.00015077 | 0.00015077 | 0.00015077 | 0.0 | 0.00 Modify | 0.37904 | 0.37904 | 0.37904 | 0.0 | 1.17 Other | | 0.06503 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5154.00 ave 5154 max 5154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311260.0 ave 311260 max 311260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311260 Ave neighs/atom = 155.63000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.813879480838, Press = -40.3819060053598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7103.1402 -7103.1402 -7192.0748 -7192.0748 344.18582 344.18582 23568.181 23568.181 -3110.0124 -3110.0124 9000 -7107.4123 -7107.4123 -7193.3037 -7193.3037 332.40894 332.40894 23499.733 23499.733 1455.9885 1455.9885 Loop time of 31.1032 on 1 procs for 1000 steps with 2000 atoms Performance: 2.778 ns/day, 8.640 hours/ns, 32.151 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 | 30.55 | 30.55 | 30.55 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11978 | 0.11978 | 0.11978 | 0.0 | 0.39 Output | 0.00015621 | 0.00015621 | 0.00015621 | 0.0 | 0.00 Modify | 0.36874 | 0.36874 | 0.36874 | 0.0 | 1.19 Other | | 0.06441 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155.00 ave 5155 max 5155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310670.0 ave 310670 max 310670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310670 Ave neighs/atom = 155.33500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.947692923603, Press = -19.2940309451987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7107.4123 -7107.4123 -7193.3037 -7193.3037 332.40894 332.40894 23499.733 23499.733 1455.9885 1455.9885 10000 -7110.4729 -7110.4729 -7196.5633 -7196.5633 333.17884 333.17884 23511.22 23511.22 784.52541 784.52541 Loop time of 31.091 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.636 hours/ns, 32.164 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 | 30.532 | 30.532 | 30.532 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.39 Output | 0.0001921 | 0.0001921 | 0.0001921 | 0.0 | 0.00 Modify | 0.37292 | 0.37292 | 0.37292 | 0.0 | 1.20 Other | | 0.06498 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155.00 ave 5155 max 5155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311500.0 ave 311500 max 311500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311500 Ave neighs/atom = 155.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.22945971125, Press = -11.8189826759891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7110.4729 -7110.4729 -7196.5633 -7196.5633 333.17884 333.17884 23511.22 23511.22 784.52541 784.52541 11000 -7105.5371 -7105.5371 -7193.131 -7193.131 338.99754 338.99754 23541.553 23541.553 -2154.5248 -2154.5248 Loop time of 30.5703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.025 | 30.025 | 30.025 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.39 Output | 0.00019439 | 0.00019439 | 0.00019439 | 0.0 | 0.00 Modify | 0.36175 | 0.36175 | 0.36175 | 0.0 | 1.18 Other | | 0.06485 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5170.00 ave 5170 max 5170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311452.0 ave 311452 max 311452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311452 Ave neighs/atom = 155.72600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.947166603194, Press = -13.6703523081136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7105.5371 -7105.5371 -7193.131 -7193.131 338.99754 338.99754 23541.553 23541.553 -2154.5248 -2154.5248 12000 -7108.5832 -7108.5832 -7193.2157 -7193.2157 327.53655 327.53655 23531.314 23531.314 -670.9402 -670.9402 Loop time of 31.5711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.737 ns/day, 8.770 hours/ns, 31.675 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 | 31.008 | 31.008 | 31.008 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.39 Output | 0.00014886 | 0.00014886 | 0.00014886 | 0.0 | 0.00 Modify | 0.37483 | 0.37483 | 0.37483 | 0.0 | 1.19 Other | | 0.0658 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5162.00 ave 5162 max 5162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310964.0 ave 310964 max 310964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310964 Ave neighs/atom = 155.48200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.615313674488, Press = -10.7868787332845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7108.5832 -7108.5832 -7193.2157 -7193.2157 327.53655 327.53655 23531.314 23531.314 -670.9402 -670.9402 13000 -7109.9504 -7109.9504 -7194.8632 -7194.8632 328.62113 328.62113 23589.286 23589.286 -4912.0466 -4912.0466 Loop time of 31.3817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.866 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 | 30.815 | 30.815 | 30.815 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.39 Output | 0.00019863 | 0.00019863 | 0.00019863 | 0.0 | 0.00 Modify | 0.3778 | 0.3778 | 0.3778 | 0.0 | 1.20 Other | | 0.06521 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5163.00 ave 5163 max 5163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311206.0 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 155.60300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.427636852181, Press = -1.00534327476182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7109.9504 -7109.9504 -7194.8632 -7194.8632 328.62113 328.62113 23589.286 23589.286 -4912.0466 -4912.0466 14000 -7108.9663 -7108.9663 -7194.8673 -7194.8673 332.44596 332.44596 23563.356 23563.356 -2315.5873 -2315.5873 Loop time of 31.3246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.701 hours/ns, 31.924 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 | 30.761 | 30.761 | 30.761 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.39 Output | 0.0001977 | 0.0001977 | 0.0001977 | 0.0 | 0.00 Modify | 0.37695 | 0.37695 | 0.37695 | 0.0 | 1.20 Other | | 0.06464 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184.00 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310404.0 ave 310404 max 310404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310404 Ave neighs/atom = 155.20200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0039162425, Press = -4.74651353279388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7108.9663 -7108.9663 -7194.8673 -7194.8673 332.44596 332.44596 23563.356 23563.356 -2315.5873 -2315.5873 15000 -7108.8424 -7108.8424 -7196.4422 -7196.4422 339.02037 339.02037 23536.361 23536.361 -1175.1748 -1175.1748 Loop time of 31.2937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.738 | 30.738 | 30.738 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 0.38 Output | 0.00015212 | 0.00015212 | 0.00015212 | 0.0 | 0.00 Modify | 0.37053 | 0.37053 | 0.37053 | 0.0 | 1.18 Other | | 0.06509 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5122.00 ave 5122 max 5122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310856.0 ave 310856 max 310856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310856 Ave neighs/atom = 155.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957488445809, Press = -3.6339654682677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7108.8424 -7108.8424 -7196.4422 -7196.4422 339.02037 339.02037 23536.361 23536.361 -1175.1748 -1175.1748 16000 -7111.1394 -7111.1394 -7194.0296 -7194.0296 320.79351 320.79351 23505.698 23505.698 1150.4676 1150.4676 Loop time of 31.1599 on 1 procs for 1000 steps with 2000 atoms Performance: 2.773 ns/day, 8.656 hours/ns, 32.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.596 | 30.596 | 30.596 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.39 Output | 0.00015246 | 0.00015246 | 0.00015246 | 0.0 | 0.00 Modify | 0.37659 | 0.37659 | 0.37659 | 0.0 | 1.21 Other | | 0.0656 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146.00 ave 5146 max 5146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311086.0 ave 311086 max 311086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311086 Ave neighs/atom = 155.54300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.61352759829, Press = -2.6329592799824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7111.1394 -7111.1394 -7194.0296 -7194.0296 320.79351 320.79351 23505.698 23505.698 1150.4676 1150.4676 17000 -7107.9109 -7107.9109 -7193.7897 -7193.7897 332.36007 332.36007 23525.348 23525.348 -888.28203 -888.28203 Loop time of 30.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.288 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 | 30.412 | 30.412 | 30.412 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 0.39 Output | 0.00019185 | 0.00019185 | 0.00019185 | 0.0 | 0.00 Modify | 0.37324 | 0.37324 | 0.37324 | 0.0 | 1.21 Other | | 0.06503 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5165.00 ave 5165 max 5165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311444.0 ave 311444 max 311444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311444 Ave neighs/atom = 155.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.641316172391, Press = -10.1133625831313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7107.9109 -7107.9109 -7193.7897 -7193.7897 332.36007 332.36007 23525.348 23525.348 -888.28203 -888.28203 18000 -7110.5523 -7110.5523 -7195.0713 -7195.0713 327.09712 327.09712 23500.218 23500.218 940.06112 940.06112 Loop time of 30.1508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.866 ns/day, 8.375 hours/ns, 33.167 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.605 | 29.605 | 29.605 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.36247 | 0.36247 | 0.36247 | 0.0 | 1.20 Other | | 0.06491 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5158.00 ave 5158 max 5158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311432.0 ave 311432 max 311432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311432 Ave neighs/atom = 155.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.529321748924, Press = -3.78196721110657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7110.5523 -7110.5523 -7195.0713 -7195.0713 327.09712 327.09712 23500.218 23500.218 940.06112 940.06112 19000 -7107.3874 -7107.3874 -7192.1058 -7192.1058 327.86873 327.86873 23551.71 23551.71 -1912.2093 -1912.2093 Loop time of 30.2603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.855 ns/day, 8.406 hours/ns, 33.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.714 | 29.714 | 29.714 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.39 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.36374 | 0.36374 | 0.36374 | 0.0 | 1.20 Other | | 0.06455 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5150.00 ave 5150 max 5150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311394.0 ave 311394 max 311394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311394 Ave neighs/atom = 155.69700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585668661606, Press = -2.38049977058584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7107.3874 -7107.3874 -7192.1058 -7192.1058 327.86873 327.86873 23551.71 23551.71 -1912.2093 -1912.2093 20000 -7104.9697 -7104.9697 -7191.8999 -7191.8999 336.42913 336.42913 23496.669 23496.669 1399.4315 1399.4315 Loop time of 31.2752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.688 hours/ns, 31.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.716 | 30.716 | 30.716 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.39 Output | 0.00016116 | 0.00016116 | 0.00016116 | 0.0 | 0.00 Modify | 0.37433 | 0.37433 | 0.37433 | 0.0 | 1.20 Other | | 0.06432 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5147.00 ave 5147 max 5147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310734.0 ave 310734 max 310734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310734 Ave neighs/atom = 155.36700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684403182542, Press = 1.1869637020922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7104.9697 -7104.9697 -7191.8999 -7191.8999 336.42913 336.42913 23496.669 23496.669 1399.4315 1399.4315 21000 -7108.9083 -7108.9083 -7194.1456 -7194.1456 329.87699 329.87699 23500.277 23500.277 2334.6455 2334.6455 Loop time of 31.3177 on 1 procs for 1000 steps with 2000 atoms Performance: 2.759 ns/day, 8.699 hours/ns, 31.931 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 | 30.758 | 30.758 | 30.758 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 0.38 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.37344 | 0.37344 | 0.37344 | 0.0 | 1.19 Other | | 0.06593 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5154.00 ave 5154 max 5154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 155.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914416608196, Press = 0.349621955146141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7108.9083 -7108.9083 -7194.1456 -7194.1456 329.87699 329.87699 23500.277 23500.277 2334.6455 2334.6455 22000 -7105.1665 -7105.1665 -7192.2795 -7192.2795 337.1362 337.1362 23519.413 23519.413 292.89756 292.89756 Loop time of 30.6974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.527 hours/ns, 32.576 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 | 30.141 | 30.141 | 30.141 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.39 Output | 0.00019122 | 0.00019122 | 0.00019122 | 0.0 | 0.00 Modify | 0.37103 | 0.37103 | 0.37103 | 0.0 | 1.21 Other | | 0.06462 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157.00 ave 5157 max 5157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311472.0 ave 311472 max 311472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311472 Ave neighs/atom = 155.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024531971076, Press = -1.65385797316508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7105.1665 -7105.1665 -7192.2795 -7192.2795 337.1362 337.1362 23519.413 23519.413 292.89756 292.89756 23000 -7107.6473 -7107.6473 -7193.7593 -7193.7593 333.26221 333.26221 23503.057 23503.057 1541.166 1541.166 Loop time of 31.6053 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.640 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 | 31.046 | 31.046 | 31.046 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.38 Output | 0.00019739 | 0.00019739 | 0.00019739 | 0.0 | 0.00 Modify | 0.37337 | 0.37337 | 0.37337 | 0.0 | 1.18 Other | | 0.06544 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160.00 ave 5160 max 5160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311346.0 ave 311346 max 311346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311346 Ave neighs/atom = 155.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050498877579, Press = 0.569567138021503 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7107.6473 -7107.6473 -7193.7593 -7193.7593 333.26221 333.26221 23503.057 23503.057 1541.166 1541.166 24000 -7110.2148 -7110.2148 -7195.8681 -7195.8681 331.48709 331.48709 23512.824 23512.824 936.97876 936.97876 Loop time of 30.5283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.830 ns/day, 8.480 hours/ns, 32.757 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.982 | 29.982 | 29.982 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.39 Output | 0.00015457 | 0.00015457 | 0.00015457 | 0.0 | 0.00 Modify | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.19 Other | | 0.06398 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172.00 ave 5172 max 5172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311656.0 ave 311656 max 311656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311656 Ave neighs/atom = 155.82800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156162307771, Press = -3.53154303503603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7110.2148 -7110.2148 -7195.8681 -7195.8681 331.48709 331.48709 23512.824 23512.824 936.97876 936.97876 25000 -7107.0917 -7107.0917 -7194.3201 -7194.3201 337.58289 337.58289 23489.387 23489.387 1718.5967 1718.5967 Loop time of 30.6673 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.608 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 | 30.117 | 30.117 | 30.117 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.39 Output | 0.00015562 | 0.00015562 | 0.00015562 | 0.0 | 0.00 Modify | 0.36675 | 0.36675 | 0.36675 | 0.0 | 1.20 Other | | 0.06464 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171.00 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311166.0 ave 311166 max 311166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311166 Ave neighs/atom = 155.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12859562015, Press = -4.69499406198881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7107.0917 -7107.0917 -7194.3201 -7194.3201 337.58289 337.58289 23489.387 23489.387 1718.5967 1718.5967 26000 -7109.895 -7109.895 -7194.7604 -7194.7604 328.43798 328.43798 23502.608 23502.608 40.249401 40.249401 Loop time of 30.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.939 | 29.939 | 29.939 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.39 Output | 0.00024647 | 0.00024647 | 0.00024647 | 0.0 | 0.00 Modify | 0.36482 | 0.36482 | 0.36482 | 0.0 | 1.20 Other | | 0.06505 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157.00 ave 5157 max 5157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311710.0 ave 311710 max 311710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311710 Ave neighs/atom = 155.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98861198139, Press = -4.64130829996688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7109.895 -7109.895 -7194.7604 -7194.7604 328.43798 328.43798 23502.608 23502.608 40.249401 40.249401 27000 -7106.9518 -7106.9518 -7192.5194 -7192.5194 331.15568 331.15568 23572.836 23572.836 -3299.1233 -3299.1233 Loop time of 30.4414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.838 ns/day, 8.456 hours/ns, 32.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.895 | 29.895 | 29.895 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 0.39 Output | 0.0001966 | 0.0001966 | 0.0001966 | 0.0 | 0.00 Modify | 0.36397 | 0.36397 | 0.36397 | 0.0 | 1.20 Other | | 0.0649 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5151.00 ave 5151 max 5151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311686.0 ave 311686 max 311686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311686 Ave neighs/atom = 155.84300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923241046426, Press = -5.18224078390288 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7106.9518 -7106.9518 -7192.5194 -7192.5194 331.15568 331.15568 23572.836 23572.836 -3299.1233 -3299.1233 28000 -7104.9217 -7104.9217 -7192.2577 -7192.2577 337.99927 337.99927 23558.522 23558.522 -2996.9797 -2996.9797 Loop time of 31.2064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 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 | 30.647 | 30.647 | 30.647 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.38 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.37499 | 0.37499 | 0.37499 | 0.0 | 1.20 Other | | 0.06509 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5138.00 ave 5138 max 5138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310340.0 ave 310340 max 310340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310340 Ave neighs/atom = 155.17000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866082204856, Press = -2.5054654887834 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7104.9217 -7104.9217 -7192.2577 -7192.2577 337.99927 337.99927 23558.522 23558.522 -2996.9797 -2996.9797 29000 -7110.332 -7110.332 -7195.6999 -7195.6999 330.38229 330.38229 23531.106 23531.106 -945.18235 -945.18235 Loop time of 30.5465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.828 ns/day, 8.485 hours/ns, 32.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.994 | 29.994 | 29.994 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.39 Output | 0.00015597 | 0.00015597 | 0.00015597 | 0.0 | 0.00 Modify | 0.36814 | 0.36814 | 0.36814 | 0.0 | 1.21 Other | | 0.06517 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5147.00 ave 5147 max 5147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310708.0 ave 310708 max 310708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310708 Ave neighs/atom = 155.35400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940783972687, Press = -0.844194368336765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7110.332 -7110.332 -7195.6999 -7195.6999 330.38229 330.38229 23531.106 23531.106 -945.18235 -945.18235 30000 -7104.2413 -7104.2413 -7190.4846 -7190.4846 333.77028 333.77028 23505.014 23505.014 1415.1188 1415.1188 Loop time of 30.6233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.821 ns/day, 8.506 hours/ns, 32.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.072 | 30.072 | 30.072 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11932 | 0.11932 | 0.11932 | 0.0 | 0.39 Output | 0.00019984 | 0.00019984 | 0.00019984 | 0.0 | 0.00 Modify | 0.36729 | 0.36729 | 0.36729 | 0.0 | 1.20 Other | | 0.06452 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157.00 ave 5157 max 5157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311164.0 ave 311164 max 311164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311164 Ave neighs/atom = 155.58200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003902680477, Press = -1.86632055771893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7104.2413 -7104.2413 -7190.4846 -7190.4846 333.77028 333.77028 23505.014 23505.014 1415.1188 1415.1188 31000 -7108.6501 -7108.6501 -7193.5967 -7193.5967 328.75229 328.75229 23501.555 23501.555 903.60566 903.60566 Loop time of 30.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.477 hours/ns, 32.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.975 | 29.975 | 29.975 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.39 Output | 0.00019619 | 0.00019619 | 0.00019619 | 0.0 | 0.00 Modify | 0.36101 | 0.36101 | 0.36101 | 0.0 | 1.18 Other | | 0.06439 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5164.00 ave 5164 max 5164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311172.0 ave 311172 max 311172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311172 Ave neighs/atom = 155.58600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079491505247, Press = -2.67071233170942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7108.6501 -7108.6501 -7193.5967 -7193.5967 328.75229 328.75229 23501.555 23501.555 903.60566 903.60566 32000 -7106.2127 -7106.2127 -7191.7883 -7191.7883 331.1866 331.1866 23517.117 23517.117 743.67101 743.67101 Loop time of 30.931 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.592 hours/ns, 32.330 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 | 30.375 | 30.375 | 30.375 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.39 Output | 0.00015525 | 0.00015525 | 0.00015525 | 0.0 | 0.00 Modify | 0.37171 | 0.37171 | 0.37171 | 0.0 | 1.20 Other | | 0.06479 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160.00 ave 5160 max 5160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311806.0 ave 311806 max 311806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311806 Ave neighs/atom = 155.90300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.204931697482, Press = -2.73981407705523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7106.2127 -7106.2127 -7191.7883 -7191.7883 331.1866 331.1866 23517.117 23517.117 743.67101 743.67101 33000 -7106.0398 -7106.0398 -7194.6805 -7194.6805 343.04872 343.04872 23526.205 23526.205 172.48786 172.48786 Loop time of 31.5601 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.767 hours/ns, 31.686 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 | 30.997 | 30.997 | 30.997 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.38 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.37625 | 0.37625 | 0.37625 | 0.0 | 1.19 Other | | 0.06547 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5163.00 ave 5163 max 5163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311542.0 ave 311542 max 311542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311542 Ave neighs/atom = 155.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245719961997, Press = -4.09162057886932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7106.0398 -7106.0398 -7194.6805 -7194.6805 343.04872 343.04872 23526.205 23526.205 172.48786 172.48786 34000 -7111.2189 -7111.2189 -7195.8349 -7195.8349 327.47292 327.47292 23512.227 23512.227 -241.88527 -241.88527 Loop time of 30.8357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.802 ns/day, 8.565 hours/ns, 32.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.284 | 30.284 | 30.284 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 0.39 Output | 0.00015455 | 0.00015455 | 0.00015455 | 0.0 | 0.00 Modify | 0.36692 | 0.36692 | 0.36692 | 0.0 | 1.19 Other | | 0.06437 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5176.00 ave 5176 max 5176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311384.0 ave 311384 max 311384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311384 Ave neighs/atom = 155.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226218824591, Press = -7.00313376483534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7111.2189 -7111.2189 -7195.8349 -7195.8349 327.47292 327.47292 23512.227 23512.227 -241.88527 -241.88527 35000 -7107.1857 -7107.1857 -7195.9416 -7195.9416 343.49475 343.49475 23574.77 23574.77 -4681.6903 -4681.6903 Loop time of 31.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.669 hours/ns, 32.043 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 | 30.64 | 30.64 | 30.64 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.39 Output | 0.00014892 | 0.00014892 | 0.00014892 | 0.0 | 0.00 Modify | 0.38139 | 0.38139 | 0.38139 | 0.0 | 1.22 Other | | 0.06495 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5152.00 ave 5152 max 5152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311396.0 ave 311396 max 311396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311396 Ave neighs/atom = 155.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191759470143, Press = -5.02306606746712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7107.1857 -7107.1857 -7195.9416 -7195.9416 343.49475 343.49475 23574.77 23574.77 -4681.6903 -4681.6903 36000 -7110.7196 -7110.7196 -7195.3517 -7195.3517 327.53487 327.53487 23571.535 23571.535 -3699.9331 -3699.9331 Loop time of 30.8566 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.571 hours/ns, 32.408 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 | 30.302 | 30.302 | 30.302 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.36975 | 0.36975 | 0.36975 | 0.0 | 1.20 Other | | 0.06434 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155.00 ave 5155 max 5155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310370.0 ave 310370 max 310370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310370 Ave neighs/atom = 155.18500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.147210077364, Press = -3.11230682449853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7110.7196 -7110.7196 -7195.3517 -7195.3517 327.53487 327.53487 23571.535 23571.535 -3699.9331 -3699.9331 37000 -7107.2067 -7107.2067 -7193.2102 -7193.2102 332.8426 332.8426 23543.489 23543.489 -1863.6662 -1863.6662 Loop time of 31.056 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.627 hours/ns, 32.200 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 | 30.497 | 30.497 | 30.497 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.39 Output | 0.00015381 | 0.00015381 | 0.00015381 | 0.0 | 0.00 Modify | 0.37326 | 0.37326 | 0.37326 | 0.0 | 1.20 Other | | 0.06482 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5158.00 ave 5158 max 5158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310922.0 ave 310922 max 310922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310922 Ave neighs/atom = 155.46100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122114212184, Press = -0.571124679406636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7107.2067 -7107.2067 -7193.2102 -7193.2102 332.8426 332.8426 23543.489 23543.489 -1863.6662 -1863.6662 38000 -7109.0917 -7109.0917 -7194.8645 -7194.8645 331.9494 331.9494 23521.977 23521.977 -686.02507 -686.02507 Loop time of 31.3962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.721 hours/ns, 31.851 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 | 30.836 | 30.836 | 30.836 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.38 Output | 0.00015522 | 0.00015522 | 0.00015522 | 0.0 | 0.00 Modify | 0.37463 | 0.37463 | 0.37463 | 0.0 | 1.19 Other | | 0.06468 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5159.00 ave 5159 max 5159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311006.0 ave 311006 max 311006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311006 Ave neighs/atom = 155.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168559484627, Press = -0.7464075261394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7109.0917 -7109.0917 -7194.8645 -7194.8645 331.9494 331.9494 23521.977 23521.977 -686.02507 -686.02507 39000 -7103.7547 -7103.7547 -7192.3552 -7192.3552 342.89301 342.89301 23522.146 23522.146 64.985045 64.985045 Loop time of 31.1187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.644 hours/ns, 32.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.562 | 30.562 | 30.562 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.39 Output | 0.00019117 | 0.00019117 | 0.00019117 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 1.20 Other | | 0.06463 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149.00 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311270.0 ave 311270 max 311270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311270 Ave neighs/atom = 155.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201275621881, Press = -1.58990058442344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7103.7547 -7103.7547 -7192.3552 -7192.3552 342.89301 342.89301 23522.146 23522.146 64.985045 64.985045 40000 -7109.158 -7109.158 -7195.9045 -7195.9045 335.7182 335.7182 23510.687 23510.687 362.8325 362.8325 Loop time of 30.5752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.826 ns/day, 8.493 hours/ns, 32.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.024 | 30.024 | 30.024 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.39 Output | 0.00019952 | 0.00019952 | 0.00019952 | 0.0 | 0.00 Modify | 0.36756 | 0.36756 | 0.36756 | 0.0 | 1.20 Other | | 0.06473 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172.00 ave 5172 max 5172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311242.0 ave 311242 max 311242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311242 Ave neighs/atom = 155.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25735999138, Press = -0.340395087190496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7109.158 -7109.158 -7195.9045 -7195.9045 335.7182 335.7182 23510.687 23510.687 362.8325 362.8325 41000 -7108.1463 -7108.1463 -7195.297 -7195.297 337.28241 337.28241 23491.741 23491.741 2449.7366 2449.7366 Loop time of 30.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.525 hours/ns, 32.584 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 | 30.139 | 30.139 | 30.139 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.39 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.36753 | 0.36753 | 0.36753 | 0.0 | 1.20 Other | | 0.06485 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5138.00 ave 5138 max 5138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311350.0 ave 311350 max 311350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311350 Ave neighs/atom = 155.67500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.251546549235, Press = -0.624462807253796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7108.1463 -7108.1463 -7195.297 -7195.297 337.28241 337.28241 23491.741 23491.741 2449.7366 2449.7366 42000 -7107.9981 -7107.9981 -7193.1568 -7193.1568 329.57299 329.57299 23498.336 23498.336 1857.292 1857.292 Loop time of 31.2759 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.688 hours/ns, 31.973 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 | 30.714 | 30.714 | 30.714 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.39 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.37576 | 0.37576 | 0.37576 | 0.0 | 1.20 Other | | 0.06499 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5161.00 ave 5161 max 5161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311622.0 ave 311622 max 311622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311622 Ave neighs/atom = 155.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154098633421, Press = -2.62410176634692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7107.9981 -7107.9981 -7193.1568 -7193.1568 329.57299 329.57299 23498.336 23498.336 1857.292 1857.292 43000 -7110.9418 -7110.9418 -7194.7041 -7194.7041 324.16877 324.16877 23473.572 23473.572 3732.2995 3732.2995 Loop time of 30.2473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.856 ns/day, 8.402 hours/ns, 33.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.699 | 29.699 | 29.699 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11901 | 0.11901 | 0.11901 | 0.0 | 0.39 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.36436 | 0.36436 | 0.36436 | 0.0 | 1.20 Other | | 0.06453 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5169.00 ave 5169 max 5169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311330.0 ave 311330 max 311330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311330 Ave neighs/atom = 155.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.135333240968, Press = -2.04861197901926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7110.9418 -7110.9418 -7194.7041 -7194.7041 324.16877 324.16877 23473.572 23473.572 3732.2995 3732.2995 44000 -7106.9722 -7106.9722 -7193.8898 -7193.8898 336.37985 336.37985 23511.206 23511.206 813.01998 813.01998 Loop time of 31.2607 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.684 hours/ns, 31.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.699 | 30.699 | 30.699 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.39 Output | 0.00015685 | 0.00015685 | 0.00015685 | 0.0 | 0.00 Modify | 0.37429 | 0.37429 | 0.37429 | 0.0 | 1.20 Other | | 0.06564 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312134.0 ave 312134 max 312134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312134 Ave neighs/atom = 156.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121151931497, Press = -2.42910356983998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7106.9722 -7106.9722 -7193.8898 -7193.8898 336.37985 336.37985 23511.206 23511.206 813.01998 813.01998 45000 -7109.9144 -7109.9144 -7194.8702 -7194.8702 328.78775 328.78775 23525.661 23525.661 -320.59828 -320.59828 Loop time of 30.7717 on 1 procs for 1000 steps with 2000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.497 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 | 30.22 | 30.22 | 30.22 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.39 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.36772 | 0.36772 | 0.36772 | 0.0 | 1.19 Other | | 0.0649 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157.00 ave 5157 max 5157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311308.0 ave 311308 max 311308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311308 Ave neighs/atom = 155.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.190644756711, Press = -3.95398547665489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7109.9144 -7109.9144 -7194.8702 -7194.8702 328.78775 328.78775 23525.661 23525.661 -320.59828 -320.59828 46000 -7107.6149 -7107.6149 -7194.6665 -7194.6665 336.89887 336.89887 23493.542 23493.542 1980.5749 1980.5749 Loop time of 30.7878 on 1 procs for 1000 steps with 2000 atoms Performance: 2.806 ns/day, 8.552 hours/ns, 32.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.226 | 30.226 | 30.226 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.39 Output | 0.00020037 | 0.00020037 | 0.00020037 | 0.0 | 0.00 Modify | 0.37576 | 0.37576 | 0.37576 | 0.0 | 1.22 Other | | 0.06566 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172.00 ave 5172 max 5172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311072.0 ave 311072 max 311072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311072 Ave neighs/atom = 155.53600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.176543778583, Press = -1.41527433046764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7107.6149 -7107.6149 -7194.6665 -7194.6665 336.89887 336.89887 23493.542 23493.542 1980.5749 1980.5749 47000 -7107.0948 -7107.0948 -7195.6483 -7195.6483 342.71147 342.71147 23544.03 23544.03 -1487.5334 -1487.5334 Loop time of 30.781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.550 hours/ns, 32.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.224 | 30.224 | 30.224 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.39 Output | 0.00015572 | 0.00015572 | 0.00015572 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 1.20 Other | | 0.06548 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5156.00 ave 5156 max 5156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311714.0 ave 311714 max 311714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311714 Ave neighs/atom = 155.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.131151258678, Press = -1.41201053403416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7107.0948 -7107.0948 -7195.6483 -7195.6483 342.71147 342.71147 23544.03 23544.03 -1487.5334 -1487.5334 48000 -7109.3796 -7109.3796 -7194.3575 -7194.3575 328.87307 328.87307 23539.26 23539.26 -1699.7251 -1699.7251 Loop time of 30.3182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.850 ns/day, 8.422 hours/ns, 32.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.772 | 29.772 | 29.772 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.39 Output | 0.00015647 | 0.00015647 | 0.00015647 | 0.0 | 0.00 Modify | 0.36228 | 0.36228 | 0.36228 | 0.0 | 1.19 Other | | 0.06548 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155.00 ave 5155 max 5155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311284.0 ave 311284 max 311284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311284 Ave neighs/atom = 155.64200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110136556395, Press = -2.09958950902982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7109.3796 -7109.3796 -7194.3575 -7194.3575 328.87307 328.87307 23539.26 23539.26 -1699.7251 -1699.7251 49000 -7107.0284 -7107.0284 -7192.7026 -7192.7026 331.56792 331.56792 23510.239 23510.239 -96.349921 -96.349921 Loop time of 30.7009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.814 ns/day, 8.528 hours/ns, 32.572 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 | 30.148 | 30.148 | 30.148 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 0.39 Output | 0.00014974 | 0.00014974 | 0.00014974 | 0.0 | 0.00 Modify | 0.36894 | 0.36894 | 0.36894 | 0.0 | 1.20 Other | | 0.06545 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5133.00 ave 5133 max 5133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311280.0 ave 311280 max 311280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311280 Ave neighs/atom = 155.64000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122280883021, Press = -1.45810496857982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7107.0284 -7107.0284 -7192.7026 -7192.7026 331.56792 331.56792 23510.239 23510.239 -96.349921 -96.349921 50000 -7108.5371 -7108.5371 -7194.6362 -7194.6362 333.21266 333.21266 23527.352 23527.352 -936.0195 -936.0195 Loop time of 30.582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.495 hours/ns, 32.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.028 | 30.028 | 30.028 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.39 Output | 0.00015264 | 0.00015264 | 0.00015264 | 0.0 | 0.00 Modify | 0.37096 | 0.37096 | 0.37096 | 0.0 | 1.21 Other | | 0.06443 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146.00 ave 5146 max 5146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311252.0 ave 311252 max 311252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311252 Ave neighs/atom = 155.62600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.104397130154, Press = -1.59632527949387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7108.5371 -7108.5371 -7194.6362 -7194.6362 333.21266 333.21266 23527.352 23527.352 -936.0195 -936.0195 51000 -7109.5673 -7109.5673 -7195.3173 -7195.3173 331.86137 331.86137 23524.38 23524.38 -631.84478 -631.84478 Loop time of 30.9778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.281 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 | 30.424 | 30.424 | 30.424 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.39 Output | 0.00015158 | 0.00015158 | 0.00015158 | 0.0 | 0.00 Modify | 0.36894 | 0.36894 | 0.36894 | 0.0 | 1.19 Other | | 0.06462 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180.00 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311362.0 ave 311362 max 311362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311362 Ave neighs/atom = 155.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110547840655, Press = -1.65509725311938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7109.5673 -7109.5673 -7195.3173 -7195.3173 331.86137 331.86137 23524.38 23524.38 -631.84478 -631.84478 52000 -7105.5793 -7105.5793 -7195.7961 -7195.7961 349.14847 349.14847 23516.333 23516.333 -98.174949 -98.174949 Loop time of 31.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.677 hours/ns, 32.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.671 | 30.671 | 30.671 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.0 | 0.40 Output | 0.00015453 | 0.00015453 | 0.00015453 | 0.0 | 0.00 Modify | 0.36985 | 0.36985 | 0.36985 | 0.0 | 1.21 Other | | 0.06427 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5167.00 ave 5167 max 5167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311862.0 ave 311862 max 311862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311862 Ave neighs/atom = 155.93100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.996025233741, Press = 2.28685463641637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7139.6569 -7139.6569 -7208.9151 -7208.9151 268.03609 268.03609 23494.117 23494.117 -552.49834 -552.49834 53000 -7143.2082 -7143.2082 -7213.3981 -7213.3981 271.64207 271.64207 23502.928 23502.928 -698.13469 -698.13469 Loop time of 30.6324 on 1 procs for 1000 steps with 2000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.645 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 | 30.075 | 30.075 | 30.075 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 0.39 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.37346 | 0.37346 | 0.37346 | 0.0 | 1.22 Other | | 0.0638 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146.00 ave 5146 max 5146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311726.0 ave 311726 max 311726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311726 Ave neighs/atom = 155.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950702042465, Press = 3.22098359109064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7143.2082 -7143.2082 -7213.3981 -7213.3981 271.64207 271.64207 23502.928 23502.928 -698.13469 -698.13469 54000 -7140.6604 -7140.6604 -7212.0311 -7212.0311 276.21221 276.21221 23470.328 23470.328 2527.7562 2527.7562 Loop time of 30.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 2.855 ns/day, 8.405 hours/ns, 33.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.704 | 29.704 | 29.704 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 0.40 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.37102 | 0.37102 | 0.37102 | 0.0 | 1.23 Other | | 0.06442 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136.00 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311472.0 ave 311472 max 311472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311472 Ave neighs/atom = 155.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951365536494, Press = 1.98494563039661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7140.6604 -7140.6604 -7212.0311 -7212.0311 276.21221 276.21221 23470.328 23470.328 2527.7562 2527.7562 55000 -7141.5828 -7141.5828 -7210.0914 -7210.0914 265.13538 265.13538 23509.684 23509.684 -1042.4568 -1042.4568 Loop time of 30.1932 on 1 procs for 1000 steps with 2000 atoms Performance: 2.862 ns/day, 8.387 hours/ns, 33.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.641 | 29.641 | 29.641 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.40 Output | 0.00015366 | 0.00015366 | 0.00015366 | 0.0 | 0.00 Modify | 0.36667 | 0.36667 | 0.36667 | 0.0 | 1.21 Other | | 0.06468 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5153.00 ave 5153 max 5153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312180.0 ave 312180 max 312180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312180 Ave neighs/atom = 156.09000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943300206358, Press = -0.166411164359513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7141.5828 -7141.5828 -7210.0914 -7210.0914 265.13538 265.13538 23509.684 23509.684 -1042.4568 -1042.4568 56000 -7139.8177 -7139.8177 -7210.765 -7210.765 274.57359 274.57359 23507.852 23507.852 -817.85425 -817.85425 Loop time of 30.5086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.832 ns/day, 8.475 hours/ns, 32.778 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.948 | 29.948 | 29.948 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.40 Output | 0.00042276 | 0.00042276 | 0.00042276 | 0.0 | 0.00 Modify | 0.37247 | 0.37247 | 0.37247 | 0.0 | 1.22 Other | | 0.06441 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311648.0 ave 311648 max 311648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311648 Ave neighs/atom = 155.82400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.97513890279, Press = 1.87281856017513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7139.8177 -7139.8177 -7210.765 -7210.765 274.57359 274.57359 23507.852 23507.852 -817.85425 -817.85425 57000 -7136.9991 -7136.9991 -7207.5523 -7207.5523 273.04826 273.04826 23496.096 23496.096 212.28605 212.28605 Loop time of 29.9184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.888 ns/day, 8.311 hours/ns, 33.424 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.369 | 29.369 | 29.369 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 0.40 Output | 0.00015669 | 0.00015669 | 0.00015669 | 0.0 | 0.00 Modify | 0.36624 | 0.36624 | 0.36624 | 0.0 | 1.22 Other | | 0.06415 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136.00 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311548.0 ave 311548 max 311548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311548 Ave neighs/atom = 155.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.978231468965, Press = 2.23537162176811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7136.9991 -7136.9991 -7207.5523 -7207.5523 273.04826 273.04826 23496.096 23496.096 212.28605 212.28605 58000 -7140.8452 -7140.8452 -7213.304 -7213.304 280.42294 280.42294 23466.72 23466.72 2043.179 2043.179 Loop time of 30.2116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.860 ns/day, 8.392 hours/ns, 33.100 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.656 | 29.656 | 29.656 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.40 Output | 0.00015237 | 0.00015237 | 0.00015237 | 0.0 | 0.00 Modify | 0.36965 | 0.36965 | 0.36965 | 0.0 | 1.22 Other | | 0.06465 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5167.00 ave 5167 max 5167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311846.0 ave 311846 max 311846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311846 Ave neighs/atom = 155.92300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.025587487906, Press = 1.29942071446267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7140.8452 -7140.8452 -7213.304 -7213.304 280.42294 280.42294 23466.72 23466.72 2043.179 2043.179 59000 -7138.2362 -7138.2362 -7210.2707 -7210.2707 278.78117 278.78117 23530.545 23530.545 -1988.9993 -1988.9993 Loop time of 30.5386 on 1 procs for 1000 steps with 2000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.745 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.976 | 29.976 | 29.976 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.40 Output | 0.00017521 | 0.00017521 | 0.00017521 | 0.0 | 0.00 Modify | 0.37544 | 0.37544 | 0.37544 | 0.0 | 1.23 Other | | 0.06481 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5167.00 ave 5167 max 5167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312264.0 ave 312264 max 312264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312264 Ave neighs/atom = 156.13200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.032559656886, Press = 0.422909074470207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7138.2362 -7138.2362 -7210.2707 -7210.2707 278.78117 278.78117 23530.545 23530.545 -1988.9993 -1988.9993 60000 -7139.6598 -7139.6598 -7210.2458 -7210.2458 273.17505 273.17505 23491.418 23491.418 -306.09692 -306.09692 Loop time of 30.2926 on 1 procs for 1000 steps with 2000 atoms Performance: 2.852 ns/day, 8.415 hours/ns, 33.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.735 | 29.735 | 29.735 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.40 Output | 0.00015326 | 0.00015326 | 0.00015326 | 0.0 | 0.00 Modify | 0.37155 | 0.37155 | 0.37155 | 0.0 | 1.23 Other | | 0.06451 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146.00 ave 5146 max 5146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311352.0 ave 311352 max 311352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311352 Ave neighs/atom = 155.67600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.085026324538, Press = 2.82974517517447 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7139.6598 -7139.6598 -7210.2458 -7210.2458 273.17505 273.17505 23491.418 23491.418 -306.09692 -306.09692 61000 -7138.6579 -7138.6579 -7209.1176 -7209.1176 272.68626 272.68626 23459.43 23459.43 2167.2025 2167.2025 Loop time of 30.4516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.837 ns/day, 8.459 hours/ns, 32.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.888 | 29.888 | 29.888 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.40 Output | 0.00014936 | 0.00014936 | 0.00014936 | 0.0 | 0.00 Modify | 0.37683 | 0.37683 | 0.37683 | 0.0 | 1.24 Other | | 0.06468 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155.00 ave 5155 max 5155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 155.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.094524654992, Press = 2.16926656164718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7138.6579 -7138.6579 -7209.1176 -7209.1176 272.68626 272.68626 23459.43 23459.43 2167.2025 2167.2025 62000 -7137.7164 -7137.7164 -7208.9746 -7208.9746 275.77653 275.77653 23499.101 23499.101 502.60593 502.60593 Loop time of 30.1634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.864 ns/day, 8.379 hours/ns, 33.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.611 | 29.611 | 29.611 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1196 | 0.1196 | 0.1196 | 0.0 | 0.40 Output | 0.00015511 | 0.00015511 | 0.00015511 | 0.0 | 0.00 Modify | 0.36794 | 0.36794 | 0.36794 | 0.0 | 1.22 Other | | 0.06488 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160.00 ave 5160 max 5160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312220.0 ave 312220 max 312220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312220 Ave neighs/atom = 156.11000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.158363664739, Press = 0.214224241868428 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7137.7164 -7137.7164 -7208.9746 -7208.9746 275.77653 275.77653 23499.101 23499.101 502.60593 502.60593 63000 -7140.0181 -7140.0181 -7211.0192 -7211.0192 274.78152 274.78152 23512.203 23512.203 -2062.8828 -2062.8828 Loop time of 30.4668 on 1 procs for 1000 steps with 2000 atoms Performance: 2.836 ns/day, 8.463 hours/ns, 32.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.912 | 29.912 | 29.912 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 0.39 Output | 0.00015949 | 0.00015949 | 0.00015949 | 0.0 | 0.00 Modify | 0.37052 | 0.37052 | 0.37052 | 0.0 | 1.22 Other | | 0.06427 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5141.00 ave 5141 max 5141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311594.0 ave 311594 max 311594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311594 Ave neighs/atom = 155.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163324038024, Press = 0.577192093430315 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7140.0181 -7140.0181 -7211.0192 -7211.0192 274.78152 274.78152 23512.203 23512.203 -2062.8828 -2062.8828 64000 -7137.0736 -7137.0736 -7208.6302 -7208.6302 276.93142 276.93142 23550.55 23550.55 -4008.6701 -4008.6701 Loop time of 30.5299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.830 ns/day, 8.481 hours/ns, 32.755 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 | 29.971 | 29.971 | 29.971 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.40 Output | 0.00015286 | 0.00015286 | 0.00015286 | 0.0 | 0.00 Modify | 0.37308 | 0.37308 | 0.37308 | 0.0 | 1.22 Other | | 0.06452 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171.00 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311456.0 ave 311456 max 311456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311456 Ave neighs/atom = 155.72800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212322965194, Press = 2.28838868442921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7137.0736 -7137.0736 -7208.6302 -7208.6302 276.93142 276.93142 23550.55 23550.55 -4008.6701 -4008.6701 65000 -7138.0452 -7138.0452 -7208.8005 -7208.8005 273.8304 273.8304 23477.658 23477.658 1258.1242 1258.1242 Loop time of 30.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 2.843 ns/day, 8.443 hours/ns, 32.900 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.839 | 29.839 | 29.839 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 0.40 Output | 0.00019236 | 0.00019236 | 0.00019236 | 0.0 | 0.00 Modify | 0.37013 | 0.37013 | 0.37013 | 0.0 | 1.22 Other | | 0.06454 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145.00 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311056.0 ave 311056 max 311056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311056 Ave neighs/atom = 155.52800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213708293069, Press = 1.63315327396431 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7138.0452 -7138.0452 -7208.8005 -7208.8005 273.8304 273.8304 23477.658 23477.658 1258.1242 1258.1242 66000 -7142.6633 -7142.6633 -7211.4069 -7211.4069 266.04489 266.04489 23497.063 23497.063 377.73592 377.73592 Loop time of 30.0351 on 1 procs for 1000 steps with 2000 atoms Performance: 2.877 ns/day, 8.343 hours/ns, 33.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.484 | 29.484 | 29.484 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.40 Output | 0.00015433 | 0.00015433 | 0.00015433 | 0.0 | 0.00 Modify | 0.36653 | 0.36653 | 0.36653 | 0.0 | 1.22 Other | | 0.06471 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144.00 ave 5144 max 5144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311872.0 ave 311872 max 311872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311872 Ave neighs/atom = 155.93600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211573491778, Press = 1.13732184693144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7142.6633 -7142.6633 -7211.4069 -7211.4069 266.04489 266.04489 23497.063 23497.063 377.73592 377.73592 67000 -7137.798 -7137.798 -7208.797 -7208.797 274.77374 274.77374 23508.262 23508.262 -1362.5122 -1362.5122 Loop time of 30.6081 on 1 procs for 1000 steps with 2000 atoms Performance: 2.823 ns/day, 8.502 hours/ns, 32.671 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 | 30.043 | 30.043 | 30.043 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.40 Output | 0.00020473 | 0.00020473 | 0.00020473 | 0.0 | 0.00 Modify | 0.37883 | 0.37883 | 0.37883 | 0.0 | 1.24 Other | | 0.06464 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145.00 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311856.0 ave 311856 max 311856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311856 Ave neighs/atom = 155.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208148778026, Press = 0.62112029698852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7137.798 -7137.798 -7208.797 -7208.797 274.77374 274.77374 23508.262 23508.262 -1362.5122 -1362.5122 68000 -7144.507 -7144.507 -7211.5123 -7211.5123 259.31755 259.31755 23498.791 23498.791 -123.47971 -123.47971 Loop time of 29.975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.882 ns/day, 8.326 hours/ns, 33.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.422 | 29.422 | 29.422 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 0.40 Output | 0.00015154 | 0.00015154 | 0.00015154 | 0.0 | 0.00 Modify | 0.36758 | 0.36758 | 0.36758 | 0.0 | 1.23 Other | | 0.06449 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5159.00 ave 5159 max 5159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311410.0 ave 311410 max 311410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311410 Ave neighs/atom = 155.70500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190782917933, Press = 2.69912453755808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7144.507 -7144.507 -7211.5123 -7211.5123 259.31755 259.31755 23498.791 23498.791 -123.47971 -123.47971 69000 -7139.0298 -7139.0298 -7209.7931 -7209.7931 273.86122 273.86122 23486.813 23486.813 853.04026 853.04026 Loop time of 30.3327 on 1 procs for 1000 steps with 2000 atoms Performance: 2.848 ns/day, 8.426 hours/ns, 32.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.774 | 29.774 | 29.774 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.40 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.37294 | 0.37294 | 0.37294 | 0.0 | 1.23 Other | | 0.06455 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5157.00 ave 5157 max 5157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311742.0 ave 311742 max 311742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311742 Ave neighs/atom = 155.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.16745094756, Press = 1.28048614594056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7139.0298 -7139.0298 -7209.7931 -7209.7931 273.86122 273.86122 23486.813 23486.813 853.04026 853.04026 70000 -7139.8346 -7139.8346 -7209.276 -7209.276 268.74526 268.74526 23510.16 23510.16 -488.30147 -488.30147 Loop time of 30.7499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.810 ns/day, 8.542 hours/ns, 32.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.176 | 30.176 | 30.176 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.40 Output | 0.00015459 | 0.00015459 | 0.00015459 | 0.0 | 0.00 Modify | 0.38503 | 0.38503 | 0.38503 | 0.0 | 1.25 Other | | 0.06578 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172.00 ave 5172 max 5172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312080.0 ave 312080 max 312080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312080 Ave neighs/atom = 156.04000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159185619586, Press = 0.912174237499943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7139.8346 -7139.8346 -7209.276 -7209.276 268.74526 268.74526 23510.16 23510.16 -488.30147 -488.30147 71000 -7136.9821 -7136.9821 -7206.9803 -7206.9803 270.90035 270.90035 23501.47 23501.47 203.71082 203.71082 Loop time of 30.2469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.856 ns/day, 8.402 hours/ns, 33.061 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 | 29.69 | 29.69 | 29.69 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.40 Output | 0.00014915 | 0.00014915 | 0.00014915 | 0.0 | 0.00 Modify | 0.37081 | 0.37081 | 0.37081 | 0.0 | 1.23 Other | | 0.06428 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5184.00 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311762.0 ave 311762 max 311762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311762 Ave neighs/atom = 155.88100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.165531426042, Press = 1.41055559194821 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7136.9821 -7136.9821 -7206.9803 -7206.9803 270.90035 270.90035 23501.47 23501.47 203.71082 203.71082 72000 -7139.9882 -7139.9882 -7210.5147 -7210.5147 272.94486 272.94486 23475.068 23475.068 1331.9575 1331.9575 Loop time of 29.96 on 1 procs for 1000 steps with 2000 atoms Performance: 2.884 ns/day, 8.322 hours/ns, 33.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.412 | 29.412 | 29.412 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 0.40 Output | 0.00015184 | 0.00015184 | 0.00015184 | 0.0 | 0.00 Modify | 0.36445 | 0.36445 | 0.36445 | 0.0 | 1.22 Other | | 0.06382 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5159.00 ave 5159 max 5159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311456.0 ave 311456 max 311456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311456 Ave neighs/atom = 155.72800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209351849401, Press = 2.4374558995851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7139.9882 -7139.9882 -7210.5147 -7210.5147 272.94486 272.94486 23475.068 23475.068 1331.9575 1331.9575 73000 -7139.2091 -7139.2091 -7211.6694 -7211.6694 280.429 280.429 23480.951 23480.951 1148.6285 1148.6285 Loop time of 30.3298 on 1 procs for 1000 steps with 2000 atoms Performance: 2.849 ns/day, 8.425 hours/ns, 32.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.775 | 29.775 | 29.775 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12001 | 0.12001 | 0.12001 | 0.0 | 0.40 Output | 0.00015248 | 0.00015248 | 0.00015248 | 0.0 | 0.00 Modify | 0.37045 | 0.37045 | 0.37045 | 0.0 | 1.22 Other | | 0.064 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5146.00 ave 5146 max 5146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311816.0 ave 311816 max 311816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311816 Ave neighs/atom = 155.90800 Neighbor list builds = 0 Dangerous builds = 0 23495.4976442381 LAMMPS calculation completed