LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.577529 35.577529 35.577529) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.577529 35.577529 35.577529) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45032.6330876461 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.71 | 12.71 | 12.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58261.946 -58261.946 -58585.729 -58585.729 313.15 313.15 45032.633 45032.633 7679.6348 7679.6348 1000 -57909.167 -57909.167 -58228.572 -58228.572 308.91653 308.91653 45189.726 45189.726 2970.2744 2970.2744 Loop time of 127.961 on 1 procs for 1000 steps with 8000 atoms Performance: 0.675 ns/day, 35.545 hours/ns, 7.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.12 | 127.12 | 127.12 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083071 | 0.083071 | 0.083071 | 0.0 | 0.06 Output | 0.00022556 | 0.00022556 | 0.00022556 | 0.0 | 0.00 Modify | 0.67011 | 0.67011 | 0.67011 | 0.0 | 0.52 Other | | 0.09077 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -57909.167 -57909.167 -58228.572 -58228.572 308.91653 308.91653 45189.726 45189.726 2970.2744 2970.2744 2000 -57942.474 -57942.474 -58249.732 -58249.732 297.16792 297.16792 45206.607 45206.607 769.82796 769.82796 Loop time of 124.178 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.494 hours/ns, 8.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.34 | 123.34 | 123.34 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087576 | 0.087576 | 0.087576 | 0.0 | 0.07 Output | 0.00018119 | 0.00018119 | 0.00018119 | 0.0 | 0.00 Modify | 0.66356 | 0.66356 | 0.66356 | 0.0 | 0.53 Other | | 0.08879 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8929.00 ave 8929 max 8929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921092.0 ave 921092 max 921092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921092 Ave neighs/atom = 115.13650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -57942.474 -57942.474 -58249.732 -58249.732 297.16792 297.16792 45206.607 45206.607 769.82796 769.82796 3000 -57928.658 -57928.658 -58249.66 -58249.66 310.46141 310.46141 45228.532 45228.532 -2375.541 -2375.541 Loop time of 124.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.493 hours/ns, 8.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.34 | 123.34 | 123.34 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084322 | 0.084322 | 0.084322 | 0.0 | 0.07 Output | 0.00020238 | 0.00020238 | 0.00020238 | 0.0 | 0.00 Modify | 0.66503 | 0.66503 | 0.66503 | 0.0 | 0.54 Other | | 0.08837 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8856.00 ave 8856 max 8856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921586.0 ave 921586 max 921586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921586 Ave neighs/atom = 115.19825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -57928.658 -57928.658 -58249.66 -58249.66 310.46141 310.46141 45228.532 45228.532 -2375.541 -2375.541 4000 -57931.584 -57931.584 -58263.031 -58263.031 320.56367 320.56367 45234.622 45234.622 -2124.2394 -2124.2394 Loop time of 124.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.697 ns/day, 34.452 hours/ns, 8.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.19 | 123.19 | 123.19 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084573 | 0.084573 | 0.084573 | 0.0 | 0.07 Output | 0.00016656 | 0.00016656 | 0.00016656 | 0.0 | 0.00 Modify | 0.66408 | 0.66408 | 0.66408 | 0.0 | 0.54 Other | | 0.08866 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889.00 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919438.0 ave 919438 max 919438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919438 Ave neighs/atom = 114.92975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -57931.584 -57931.584 -58263.031 -58263.031 320.56367 320.56367 45234.622 45234.622 -2124.2394 -2124.2394 5000 -57936.474 -57936.474 -58252.824 -58252.824 305.9622 305.9622 45241.593 45241.593 -3248.3049 -3248.3049 Loop time of 124.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.495 hours/ns, 8.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.34 | 123.34 | 123.34 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084299 | 0.084299 | 0.084299 | 0.0 | 0.07 Output | 0.00014786 | 0.00014786 | 0.00014786 | 0.0 | 0.00 Modify | 0.66651 | 0.66651 | 0.66651 | 0.0 | 0.54 Other | | 0.08856 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852.00 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921498.0 ave 921498 max 921498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921498 Ave neighs/atom = 115.18725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788263125594, Press = 1515.69201948593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -57936.474 -57936.474 -58252.824 -58252.824 305.9622 305.9622 45241.593 45241.593 -3248.3049 -3248.3049 6000 -57926.575 -57926.575 -58256.503 -58256.503 319.09378 319.09378 45220.952 45220.952 -673.54209 -673.54209 Loop time of 124.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.697 ns/day, 34.455 hours/ns, 8.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.19 | 123.19 | 123.19 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083557 | 0.083557 | 0.083557 | 0.0 | 0.07 Output | 0.00013691 | 0.00013691 | 0.00013691 | 0.0 | 0.00 Modify | 0.67917 | 0.67917 | 0.67917 | 0.0 | 0.55 Other | | 0.08848 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8799.00 ave 8799 max 8799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920432.0 ave 920432 max 920432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920432 Ave neighs/atom = 115.05400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.725419454105, Press = 191.927450720859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -57926.575 -57926.575 -58256.503 -58256.503 319.09378 319.09378 45220.952 45220.952 -673.54209 -673.54209 7000 -57938.225 -57938.225 -58258.934 -58258.934 310.178 310.178 45198.581 45198.581 868.08382 868.08382 Loop time of 124.044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.697 ns/day, 34.457 hours/ns, 8.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.19 | 123.19 | 123.19 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08418 | 0.08418 | 0.08418 | 0.0 | 0.07 Output | 0.00013553 | 0.00013553 | 0.00013553 | 0.0 | 0.00 Modify | 0.67907 | 0.67907 | 0.67907 | 0.0 | 0.55 Other | | 0.08891 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8811.00 ave 8811 max 8811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921128.0 ave 921128 max 921128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921128 Ave neighs/atom = 115.14100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994802032124, Press = 67.4022326061068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -57938.225 -57938.225 -58258.934 -58258.934 310.178 310.178 45198.581 45198.581 868.08382 868.08382 8000 -57928.078 -57928.078 -58258.064 -58258.064 319.15041 319.15041 45196.52 45196.52 2076.135 2076.135 Loop time of 124.155 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.487 hours/ns, 8.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.3 | 123.3 | 123.3 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084228 | 0.084228 | 0.084228 | 0.0 | 0.07 Output | 0.00014933 | 0.00014933 | 0.00014933 | 0.0 | 0.00 Modify | 0.67962 | 0.67962 | 0.67962 | 0.0 | 0.55 Other | | 0.08859 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890.00 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921910.0 ave 921910 max 921910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921910 Ave neighs/atom = 115.23875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.087115923904, Press = 33.2074293864119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -57928.078 -57928.078 -58258.064 -58258.064 319.15041 319.15041 45196.52 45196.52 2076.135 2076.135 9000 -57934.215 -57934.215 -58255.743 -58255.743 310.97065 310.97065 45194.258 45194.258 1696.1248 1696.1248 Loop time of 124.328 on 1 procs for 1000 steps with 8000 atoms Performance: 0.695 ns/day, 34.536 hours/ns, 8.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.47 | 123.47 | 123.47 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084443 | 0.084443 | 0.084443 | 0.0 | 0.07 Output | 0.00013831 | 0.00013831 | 0.00013831 | 0.0 | 0.00 Modify | 0.68182 | 0.68182 | 0.68182 | 0.0 | 0.55 Other | | 0.08878 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923340.0 ave 923340 max 923340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923340 Ave neighs/atom = 115.41750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029663717159, Press = 20.381132382488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -57934.215 -57934.215 -58255.743 -58255.743 310.97065 310.97065 45194.258 45194.258 1696.1248 1696.1248 10000 -57935.042 -57935.042 -58257.585 -58257.585 311.95154 311.95154 45197.022 45197.022 1493.8599 1493.8599 Loop time of 124.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.475 hours/ns, 8.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.26 | 123.26 | 123.26 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084218 | 0.084218 | 0.084218 | 0.0 | 0.07 Output | 0.00014804 | 0.00014804 | 0.00014804 | 0.0 | 0.00 Modify | 0.67967 | 0.67967 | 0.67967 | 0.0 | 0.55 Other | | 0.08899 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868.00 ave 8868 max 8868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922050.0 ave 922050 max 922050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922050 Ave neighs/atom = 115.25625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.119979601468, Press = 7.16069650877778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -57935.042 -57935.042 -58257.585 -58257.585 311.95154 311.95154 45197.022 45197.022 1493.8599 1493.8599 11000 -57926.535 -57926.535 -58255.46 -58255.46 318.12351 318.12351 45227.374 45227.374 -1704.0096 -1704.0096 Loop time of 124.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.695 ns/day, 34.517 hours/ns, 8.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.41 | 123.41 | 123.41 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084176 | 0.084176 | 0.084176 | 0.0 | 0.07 Output | 0.00014787 | 0.00014787 | 0.00014787 | 0.0 | 0.00 Modify | 0.68047 | 0.68047 | 0.68047 | 0.0 | 0.55 Other | | 0.08871 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922948.0 ave 922948 max 922948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922948 Ave neighs/atom = 115.36850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.072764261158, Press = -3.38466596333741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -57926.535 -57926.535 -58255.46 -58255.46 318.12351 318.12351 45227.374 45227.374 -1704.0096 -1704.0096 12000 -57936.955 -57936.955 -58259.719 -58259.719 312.16619 312.16619 45242.065 45242.065 -3707.3771 -3707.3771 Loop time of 124.031 on 1 procs for 1000 steps with 8000 atoms Performance: 0.697 ns/day, 34.453 hours/ns, 8.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.18 | 123.18 | 123.18 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08413 | 0.08413 | 0.08413 | 0.0 | 0.07 Output | 0.00013648 | 0.00013648 | 0.00013648 | 0.0 | 0.00 Modify | 0.67963 | 0.67963 | 0.67963 | 0.0 | 0.55 Other | | 0.0887 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831.00 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920594.0 ave 920594 max 920594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920594 Ave neighs/atom = 115.07425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127234013505, Press = 6.87961335080836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -57936.955 -57936.955 -58259.719 -58259.719 312.16619 312.16619 45242.065 45242.065 -3707.3771 -3707.3771 13000 -57927.313 -57927.313 -58254.718 -58254.718 316.65419 316.65419 45223.014 45223.014 -1072.0489 -1072.0489 Loop time of 123.476 on 1 procs for 1000 steps with 8000 atoms Performance: 0.700 ns/day, 34.299 hours/ns, 8.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.63 | 122.63 | 122.63 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083731 | 0.083731 | 0.083731 | 0.0 | 0.07 Output | 0.00013532 | 0.00013532 | 0.00013532 | 0.0 | 0.00 Modify | 0.67763 | 0.67763 | 0.67763 | 0.0 | 0.55 Other | | 0.08792 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830.00 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920126.0 ave 920126 max 920126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920126 Ave neighs/atom = 115.01575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.210375071515, Press = 12.9756102393755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -57927.313 -57927.313 -58254.718 -58254.718 316.65419 316.65419 45223.014 45223.014 -1072.0489 -1072.0489 14000 -57937.157 -57937.157 -58255.841 -58255.841 308.21911 308.21911 45217.07 45217.07 -1245.5203 -1245.5203 Loop time of 121.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.779 hours/ns, 8.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.75 | 120.75 | 120.75 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085347 | 0.085347 | 0.085347 | 0.0 | 0.07 Output | 0.00014614 | 0.00014614 | 0.00014614 | 0.0 | 0.00 Modify | 0.67854 | 0.67854 | 0.67854 | 0.0 | 0.56 Other | | 0.09319 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8885.00 ave 8885 max 8885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921124.0 ave 921124 max 921124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921124 Ave neighs/atom = 115.14050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15447694507, Press = 13.2249796236946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/a/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58064.472 -58064.472 -58324.819 -58324.819 251.7983 251.7983 45180.654 45180.654 -267.96212 -267.96212 15000 -58056.221 -58056.221 -58317.575 -58317.575 252.77193 252.77193 45155.405 45155.405 2093.3523 2093.3523 Loop time of 121.823 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.840 hours/ns, 8.209 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 | 120.92 | 120.92 | 120.92 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091408 | 0.091408 | 0.091408 | 0.0 | 0.08 Output | 0.00016282 | 0.00016282 | 0.00016282 | 0.0 | 0.00 Modify | 0.70159 | 0.70159 | 0.70159 | 0.0 | 0.58 Other | | 0.1072 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841.00 ave 8841 max 8841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929060.0 ave 929060 max 929060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929060 Ave neighs/atom = 116.13250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837697777298, Press = 5.23076936601899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58056.221 -58056.221 -58317.575 -58317.575 252.77193 252.77193 45155.405 45155.405 2093.3523 2093.3523 16000 -58059.016 -58059.016 -58317.34 -58317.34 249.84105 249.84105 45185.619 45185.619 -1072.5902 -1072.5902 Loop time of 120.365 on 1 procs for 1000 steps with 8000 atoms Performance: 0.718 ns/day, 33.435 hours/ns, 8.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.51 | 119.51 | 119.51 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087095 | 0.087095 | 0.087095 | 0.0 | 0.07 Output | 0.00013358 | 0.00013358 | 0.00013358 | 0.0 | 0.00 Modify | 0.67669 | 0.67669 | 0.67669 | 0.0 | 0.56 Other | | 0.09573 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821.00 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928240.0 ave 928240 max 928240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928240 Ave neighs/atom = 116.03000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879204403636, Press = -3.42464066141573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58059.016 -58059.016 -58317.34 -58317.34 249.84105 249.84105 45185.619 45185.619 -1072.5902 -1072.5902 17000 -58051.42 -58051.42 -58315.585 -58315.585 255.49111 255.49111 45208.632 45208.632 -3366.1336 -3366.1336 Loop time of 119.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.726 ns/day, 33.072 hours/ns, 8.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.22 | 118.22 | 118.22 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084381 | 0.084381 | 0.084381 | 0.0 | 0.07 Output | 0.00020294 | 0.00020294 | 0.00020294 | 0.0 | 0.00 Modify | 0.66467 | 0.66467 | 0.66467 | 0.0 | 0.56 Other | | 0.08935 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8774.00 ave 8774 max 8774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927210.0 ave 927210 max 927210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927210 Ave neighs/atom = 115.90125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942879693128, Press = 7.52865199821017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58051.42 -58051.42 -58315.585 -58315.585 255.49111 255.49111 45208.632 45208.632 -3366.1336 -3366.1336 18000 -58059.572 -58059.572 -58319.366 -58319.366 251.26387 251.26387 45157.869 45157.869 1590.5692 1590.5692 Loop time of 121.549 on 1 procs for 1000 steps with 8000 atoms Performance: 0.711 ns/day, 33.764 hours/ns, 8.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.69 | 120.69 | 120.69 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086726 | 0.086726 | 0.086726 | 0.0 | 0.07 Output | 0.0001387 | 0.0001387 | 0.0001387 | 0.0 | 0.00 Modify | 0.68145 | 0.68145 | 0.68145 | 0.0 | 0.56 Other | | 0.09343 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864.00 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924868.0 ave 924868 max 924868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924868 Ave neighs/atom = 115.60850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02321756893, Press = 4.81977441301052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58059.572 -58059.572 -58319.366 -58319.366 251.26387 251.26387 45157.869 45157.869 1590.5692 1590.5692 19000 -58053.734 -58053.734 -58316.256 -58316.256 253.90243 253.90243 45180.875 45180.875 -373.71621 -373.71621 Loop time of 122.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.981 hours/ns, 8.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.47 | 121.47 | 121.47 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08578 | 0.08578 | 0.08578 | 0.0 | 0.07 Output | 0.00015347 | 0.00015347 | 0.00015347 | 0.0 | 0.00 Modify | 0.68114 | 0.68114 | 0.68114 | 0.0 | 0.56 Other | | 0.09096 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8847.00 ave 8847 max 8847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928720.0 ave 928720 max 928720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928720 Ave neighs/atom = 116.09000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087851301298, Press = 1.13374846349866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58053.734 -58053.734 -58316.256 -58316.256 253.90243 253.90243 45180.875 45180.875 -373.71621 -373.71621 20000 -58061.734 -58061.734 -58320.58 -58320.58 250.34618 250.34618 45185.407 45185.407 -1068.5937 -1068.5937 Loop time of 119.577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.723 ns/day, 33.216 hours/ns, 8.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.73 | 118.73 | 118.73 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085433 | 0.085433 | 0.085433 | 0.0 | 0.07 Output | 0.00016044 | 0.00016044 | 0.00016044 | 0.0 | 0.00 Modify | 0.67205 | 0.67205 | 0.67205 | 0.0 | 0.56 Other | | 0.09206 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8802.00 ave 8802 max 8802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926742.0 ave 926742 max 926742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926742 Ave neighs/atom = 115.84275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12380210518, Press = 4.13153559540658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58061.734 -58061.734 -58320.58 -58320.58 250.34618 250.34618 45185.407 45185.407 -1068.5937 -1068.5937 21000 -58053.655 -58053.655 -58317.769 -58317.769 255.44166 255.44166 45157.57 45157.57 2191.5465 2191.5465 Loop time of 121.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.711 ns/day, 33.778 hours/ns, 8.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.75 | 120.75 | 120.75 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086067 | 0.086067 | 0.086067 | 0.0 | 0.07 Output | 0.00014712 | 0.00014712 | 0.00014712 | 0.0 | 0.00 Modify | 0.67824 | 0.67824 | 0.67824 | 0.0 | 0.56 Other | | 0.09119 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8805.00 ave 8805 max 8805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927538.0 ave 927538 max 927538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927538 Ave neighs/atom = 115.94225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161410727954, Press = 3.96817519248361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58053.655 -58053.655 -58317.769 -58317.769 255.44166 255.44166 45157.57 45157.57 2191.5465 2191.5465 22000 -58059.291 -58059.291 -58322.244 -58322.244 254.31773 254.31773 45181.748 45181.748 -858.85714 -858.85714 Loop time of 118.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.732 ns/day, 32.795 hours/ns, 8.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086833 | 0.086833 | 0.086833 | 0.0 | 0.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.66242 | 0.66242 | 0.66242 | 0.0 | 0.56 Other | | 0.09202 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928584.0 ave 928584 max 928584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928584 Ave neighs/atom = 116.07300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148965981312, Press = -2.84111423689829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58059.291 -58059.291 -58322.244 -58322.244 254.31773 254.31773 45181.748 45181.748 -858.85714 -858.85714 23000 -58066.134 -58066.134 -58322.29 -58322.29 247.74497 247.74497 45205.608 45205.608 -3291.5816 -3291.5816 Loop time of 115.824 on 1 procs for 1000 steps with 8000 atoms Performance: 0.746 ns/day, 32.173 hours/ns, 8.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115 | 115 | 115 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084804 | 0.084804 | 0.084804 | 0.0 | 0.07 Output | 0.00013461 | 0.00013461 | 0.00013461 | 0.0 | 0.00 Modify | 0.64797 | 0.64797 | 0.64797 | 0.0 | 0.56 Other | | 0.08767 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926704.0 ave 926704 max 926704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926704 Ave neighs/atom = 115.83800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.13002021516, Press = 4.83927662449902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58066.134 -58066.134 -58322.29 -58322.29 247.74497 247.74497 45205.608 45205.608 -3291.5816 -3291.5816 24000 -58057.153 -58057.153 -58318.092 -58318.092 252.37095 252.37095 45167.746 45167.746 885.97649 885.97649 Loop time of 118.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.731 ns/day, 32.853 hours/ns, 8.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.4 | 117.4 | 117.4 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090553 | 0.090553 | 0.090553 | 0.0 | 0.08 Output | 0.00014763 | 0.00014763 | 0.00014763 | 0.0 | 0.00 Modify | 0.68158 | 0.68158 | 0.68158 | 0.0 | 0.58 Other | | 0.1006 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925708.0 ave 925708 max 925708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925708 Ave neighs/atom = 115.71350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087773372651, Press = 3.19504004093377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58057.153 -58057.153 -58318.092 -58318.092 252.37095 252.37095 45167.746 45167.746 885.97649 885.97649 25000 -58059.5 -58059.5 -58320.23 -58320.23 252.16856 252.16856 45178.466 45178.466 -183.32031 -183.32031 Loop time of 115.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.750 ns/day, 32.018 hours/ns, 8.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.42 | 114.42 | 114.42 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087564 | 0.087564 | 0.087564 | 0.0 | 0.08 Output | 0.00012944 | 0.00012944 | 0.00012944 | 0.0 | 0.00 Modify | 0.65777 | 0.65777 | 0.65777 | 0.0 | 0.57 Other | | 0.09589 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927768.0 ave 927768 max 927768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927768 Ave neighs/atom = 115.97100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.034498372405, Press = 1.16656058246962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEtEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -57929.207 -57929.207 -58258.386 -58258.386 318.36895 318.36895 45222.332 45222.332 -1289.4084 -1289.4084 26000 -57934.073 -57934.073 -58259.49 -58259.49 314.73173 314.73173 45192.273 45192.273 1803.977 1803.977 Loop time of 120.997 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.610 hours/ns, 8.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.16 | 120.16 | 120.16 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08218 | 0.08218 | 0.08218 | 0.0 | 0.07 Output | 0.00014859 | 0.00014859 | 0.00014859 | 0.0 | 0.00 Modify | 0.66751 | 0.66751 | 0.66751 | 0.0 | 0.55 Other | | 0.08624 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8829.00 ave 8829 max 8829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921178.0 ave 921178 max 921178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921178 Ave neighs/atom = 115.14725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.047417899458, Press = 10.3814556853898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -57934.073 -57934.073 -58259.49 -58259.49 314.73173 314.73173 45192.273 45192.273 1803.977 1803.977 27000 -57924.252 -57924.252 -58251.39 -58251.39 316.39619 316.39619 45176.042 45176.042 4206.2564 4206.2564 Loop time of 119.474 on 1 procs for 1000 steps with 8000 atoms Performance: 0.723 ns/day, 33.187 hours/ns, 8.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.65 | 118.65 | 118.65 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08073 | 0.08073 | 0.08073 | 0.0 | 0.07 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.65554 | 0.65554 | 0.65554 | 0.0 | 0.55 Other | | 0.08456 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832.00 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922202.0 ave 922202 max 922202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922202 Ave neighs/atom = 115.27525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111756385134, Press = 7.14003087681481 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -57924.252 -57924.252 -58251.39 -58251.39 316.39619 316.39619 45176.042 45176.042 4206.2564 4206.2564 28000 -57934.433 -57934.433 -58256.981 -58256.981 311.95627 311.95627 45188.74 45188.74 2315.46 2315.46 Loop time of 119.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.721 ns/day, 33.270 hours/ns, 8.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.95 | 118.95 | 118.95 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081154 | 0.081154 | 0.081154 | 0.0 | 0.07 Output | 0.00014317 | 0.00014317 | 0.00014317 | 0.0 | 0.00 Modify | 0.65697 | 0.65697 | 0.65697 | 0.0 | 0.55 Other | | 0.08478 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894.00 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923184.0 ave 923184 max 923184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923184 Ave neighs/atom = 115.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128387177012, Press = 4.33085938929508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -57934.433 -57934.433 -58256.981 -58256.981 311.95627 311.95627 45188.74 45188.74 2315.46 2315.46 29000 -57939.513 -57939.513 -58262.779 -58262.779 312.65091 312.65091 45198.887 45198.887 1208.2064 1208.2064 Loop time of 119.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.721 ns/day, 33.270 hours/ns, 8.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.95 | 118.95 | 118.95 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080313 | 0.080313 | 0.080313 | 0.0 | 0.07 Output | 0.00014331 | 0.00014331 | 0.00014331 | 0.0 | 0.00 Modify | 0.65454 | 0.65454 | 0.65454 | 0.0 | 0.55 Other | | 0.0849 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922430.0 ave 922430 max 922430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922430 Ave neighs/atom = 115.30375 Neghbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17003348385, Press = 3.36068681749912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58061.832 -58061.832 -58321.774 -58321.774 251.40588 251.40588 45194.901 45194.901 -1741.0835 -1741.0835 30000 -58057.533 -58057.533 -58317.905 -58317.905 251.82165 251.82165 45160.161 45160.161 1600.3025 1600.3025 Loop time of 112.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.767 ns/day, 31.275 hours/ns, 8.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.79 | 111.79 | 111.79 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082194 | 0.082194 | 0.082194 | 0.0 | 0.07 Output | 0.00013051 | 0.00013051 | 0.00013051 | 0.0 | 0.00 Modify | 0.63019 | 0.63019 | 0.63019 | 0.0 | 0.56 Other | | 0.08484 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801.00 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927512.0 ave 927512 max 927512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927512 Ave neighs/atom = 115.93900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160005283271, Press = 2.10899836859436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58057.533 -58057.533 -58317.905 -58317.905 251.82165 251.82165 45160.161 45160.161 1600.3025 1600.3025 31000 -58061.454 -58061.454 -58320.459 -58320.459 250.49976 250.49976 45177.971 45177.971 -224.45813 -224.45813 Loop time of 114.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.755 ns/day, 31.786 hours/ns, 8.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.63 | 113.63 | 113.63 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081755 | 0.081755 | 0.081755 | 0.0 | 0.07 Output | 0.00013672 | 0.00013672 | 0.00013672 | 0.0 | 0.00 Modify | 0.63725 | 0.63725 | 0.63725 | 0.0 | 0.56 Other | | 0.08452 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8799.00 ave 8799 max 8799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927770.0 ave 927770 max 927770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927770 Ave neighs/atom = 115.97125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.108298684086, Press = 1.24017762275902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58061.454 -58061.454 -58320.459 -58320.459 250.49976 250.49976 45177.971 45177.971 -224.45813 -224.45813 32000 -58057.262 -58057.262 -58319.194 -58319.194 253.3307 253.3307 45181.664 45181.664 -487.32163 -487.32163 Loop time of 117.639 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.677 hours/ns, 8.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.81 | 116.81 | 116.81 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083776 | 0.083776 | 0.083776 | 0.0 | 0.07 Output | 0.00014587 | 0.00014587 | 0.00014587 | 0.0 | 0.00 Modify | 0.65453 | 0.65453 | 0.65453 | 0.0 | 0.56 Other | | 0.08672 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8846.00 ave 8846 max 8846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927140.0 ave 927140 max 927140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927140 Ave neighs/atom = 115.89250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087300856793, Press = 1.6629526018286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58057.262 -58057.262 -58319.194 -58319.194 253.3307 253.3307 45181.664 45181.664 -487.32163 -487.32163 33000 -58053.078 -58053.078 -58314.617 -58314.617 252.95093 252.95093 45172.813 45172.813 714.11594 714.11594 Loop time of 119.089 on 1 procs for 1000 steps with 8000 atoms Performance: 0.726 ns/day, 33.080 hours/ns, 8.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.26 | 118.26 | 118.26 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082729 | 0.082729 | 0.082729 | 0.0 | 0.07 Output | 0.00014093 | 0.00014093 | 0.00014093 | 0.0 | 0.00 Modify | 0.65878 | 0.65878 | 0.65878 | 0.0 | 0.55 Other | | 0.08664 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8817.00 ave 8817 max 8817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927462.0 ave 927462 max 927462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927462 Ave neighs/atom = 115.93275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.081642312715, Press = 1.91086982482006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58053.078 -58053.078 -58314.617 -58314.617 252.95093 252.95093 45172.813 45172.813 714.11594 714.11594 34000 -58060.339 -58060.339 -58319.494 -58319.494 250.6452 250.6452 45172.161 45172.161 500.35789 500.35789 Loop time of 118.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.730 ns/day, 32.872 hours/ns, 8.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.51 | 117.51 | 117.51 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082686 | 0.082686 | 0.082686 | 0.0 | 0.07 Output | 0.00013854 | 0.00013854 | 0.00013854 | 0.0 | 0.00 Modify | 0.65699 | 0.65699 | 0.65699 | 0.0 | 0.56 Other | | 0.08664 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927406.0 ave 927406 max 927406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927406 Ave neighs/atom = 115.92575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.109864618258, Press = 0.58025108365955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58060.339 -58060.339 -58319.494 -58319.494 250.6452 250.6452 45172.161 45172.161 500.35789 500.35789 35000 -58056.269 -58056.269 -58320.639 -58320.639 255.68842 255.68842 45198.727 45198.727 -2248.7941 -2248.7941 Loop time of 115.814 on 1 procs for 1000 steps with 8000 atoms Performance: 0.746 ns/day, 32.171 hours/ns, 8.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.99 | 114.99 | 114.99 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084292 | 0.084292 | 0.084292 | 0.0 | 0.07 Output | 0.00013555 | 0.00013555 | 0.00013555 | 0.0 | 0.00 Modify | 0.64745 | 0.64745 | 0.64745 | 0.0 | 0.56 Other | | 0.08772 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8850.00 ave 8850 max 8850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927916.0 ave 927916 max 927916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927916 Ave neighs/atom = 115.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148297881158, Press = 1.23826877704554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58056.269 -58056.269 -58320.639 -58320.639 255.68842 255.68842 45198.727 45198.727 -2248.7941 -2248.7941 36000 -58053.697 -58053.697 -58318.585 -58318.585 256.19008 256.19008 45162.744 45162.744 1440.365 1440.365 Loop time of 119.062 on 1 procs for 1000 steps with 8000 atoms Performance: 0.726 ns/day, 33.073 hours/ns, 8.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.23 | 118.23 | 118.23 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082638 | 0.082638 | 0.082638 | 0.0 | 0.07 Output | 0.00013559 | 0.00013559 | 0.00013559 | 0.0 | 0.00 Modify | 0.65913 | 0.65913 | 0.65913 | 0.0 | 0.55 Other | | 0.08664 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818.00 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926512.0 ave 926512 max 926512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926512 Ave neighs/atom = 115.81400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163380139966, Press = 2.82077031320521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58053.697 -58053.697 -58318.585 -58318.585 256.19008 256.19008 45162.744 45162.744 1440.365 1440.365 37000 -58059.334 -58059.334 -58318.533 -58318.533 250.68781 250.68781 45165.927 45165.927 1128.6565 1128.6565 Loop time of 117.282 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.578 hours/ns, 8.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.46 | 116.46 | 116.46 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083274 | 0.083274 | 0.083274 | 0.0 | 0.07 Output | 0.00013976 | 0.00013976 | 0.00013976 | 0.0 | 0.00 Modify | 0.65247 | 0.65247 | 0.65247 | 0.0 | 0.56 Other | | 0.08712 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927960.0 ave 927960 max 927960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927960 Ave neighs/atom = 115.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152624301146, Press = -0.604386741241067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58059.334 -58059.334 -58318.533 -58318.533 250.68781 250.68781 45165.927 45165.927 1128.6565 1128.6565 38000 -58060.398 -58060.398 -58320.249 -58320.249 251.31753 251.31753 45201.35 45201.35 -2753.3863 -2753.3863 Loop time of 116.247 on 1 procs for 1000 steps with 8000 atoms Performance: 0.743 ns/day, 32.291 hours/ns, 8.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.43 | 115.43 | 115.43 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084201 | 0.084201 | 0.084201 | 0.0 | 0.07 Output | 0.0001373 | 0.0001373 | 0.0001373 | 0.0 | 0.00 Modify | 0.64913 | 0.64913 | 0.64913 | 0.0 | 0.56 Other | | 0.08753 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927970.0 ave 927970 max 927970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927970 Ave neighs/atom = 115.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139680365301, Press = 1.37985876397928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58060.398 -58060.398 -58320.249 -58320.249 251.31753 251.31753 45201.35 45201.35 -2753.3863 -2753.3863 39000 -58058.662 -58058.662 -58323.755 -58323.755 256.38804 256.38804 45162.516 45162.516 1546.1627 1546.1627 Loop time of 119.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.723 ns/day, 33.211 hours/ns, 8.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.73 | 118.73 | 118.73 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082782 | 0.082782 | 0.082782 | 0.0 | 0.07 Output | 0.00013796 | 0.00013796 | 0.00013796 | 0.0 | 0.00 Modify | 0.66111 | 0.66111 | 0.66111 | 0.0 | 0.55 Other | | 0.08655 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8813.00 ave 8813 max 8813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925946.0 ave 925946 max 925946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925946 Ave neighs/atom = 115.74325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.098708849568, Press = 2.0826475473224 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58058.662 -58058.662 -58323.755 -58323.755 256.38804 256.38804 45162.516 45162.516 1546.1627 1546.1627 40000 -58061.29 -58061.29 -58319.34 -58319.34 249.57596 249.57596 45172.873 45172.873 142.78587 142.78587 Loop time of 119.282 on 1 procs for 1000 steps with 8000 atoms Performance: 0.724 ns/day, 33.134 hours/ns, 8.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.45 | 118.45 | 118.45 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082807 | 0.082807 | 0.082807 | 0.0 | 0.07 Output | 0.00013612 | 0.00013612 | 0.00013612 | 0.0 | 0.00 Modify | 0.65898 | 0.65898 | 0.65898 | 0.0 | 0.55 Other | | 0.08659 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929050.0 ave 929050 max 929050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929050 Ave neighs/atom = 116.13125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.100506954334, Press = 0.384350224322047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58061.29 -58061.29 -58319.34 -58319.34 249.57596 249.57596 45172.873 45172.873 142.78587 142.78587 41000 -58054.007 -58054.007 -58318.774 -58318.774 256.07286 256.07286 45188.747 45188.747 -1277.4071 -1277.4071 Loop time of 115.279 on 1 procs for 1000 steps with 8000 atoms Performance: 0.749 ns/day, 32.022 hours/ns, 8.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.47 | 114.47 | 114.47 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083182 | 0.083182 | 0.083182 | 0.0 | 0.07 Output | 0.00013034 | 0.00013034 | 0.00013034 | 0.0 | 0.00 Modify | 0.64243 | 0.64243 | 0.64243 | 0.0 | 0.56 Other | | 0.08576 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927884.0 ave 927884 max 927884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927884 Ave neighs/atom = 115.98550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.131128488006, Press = 0.94803787260717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58054.007 -58054.007 -58318.774 -58318.774 256.07286 256.07286 45188.747 45188.747 -1277.4071 -1277.4071 42000 -58057.399 -58057.399 -58318.747 -58318.747 252.76551 252.76551 45174.909 45174.909 272.76151 272.76151 Loop time of 109.965 on 1 procs for 1000 steps with 8000 atoms Performance: 0.786 ns/day, 30.546 hours/ns, 9.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.19 | 109.19 | 109.19 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079979 | 0.079979 | 0.079979 | 0.0 | 0.07 Output | 0.0001308 | 0.0001308 | 0.0001308 | 0.0 | 0.00 Modify | 0.6143 | 0.6143 | 0.6143 | 0.0 | 0.56 Other | | 0.08169 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926738.0 ave 926738 max 926738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926738 Ave neighs/atom = 115.84225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.138479517694, Press = 1.8549732703045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58057.399 -58057.399 -58318.747 -58318.747 252.76551 252.76551 45174.909 45174.909 272.76151 272.76151 43000 -58055.729 -58055.729 -58318.666 -58318.666 254.30347 254.30347 45158.528 45158.528 2102.903 2102.903 Loop time of 116.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.745 ns/day, 32.231 hours/ns, 8.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.21 | 115.21 | 115.21 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08273 | 0.08273 | 0.08273 | 0.0 | 0.07 Output | 0.00014834 | 0.00014834 | 0.00014834 | 0.0 | 0.00 Modify | 0.64682 | 0.64682 | 0.64682 | 0.0 | 0.56 Other | | 0.08664 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8778.00 ave 8778 max 8778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927924.0 ave 927924 max 927924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927924 Ave neighs/atom = 115.99050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175657340179, Press = -0.243019194565387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58055.729 -58055.729 -58318.666 -58318.666 254.30347 254.30347 45158.528 45158.528 2102.903 2102.903 44000 -58055.394 -58055.394 -58323.325 -58323.325 259.13255 259.13255 45208.784 45208.784 -3327.0138 -3327.0138 Loop time of 115.632 on 1 procs for 1000 steps with 8000 atoms Performance: 0.747 ns/day, 32.120 hours/ns, 8.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084701 | 0.084701 | 0.084701 | 0.0 | 0.07 Output | 0.00014621 | 0.00014621 | 0.00014621 | 0.0 | 0.00 Modify | 0.6448 | 0.6448 | 0.6448 | 0.0 | 0.56 Other | | 0.08812 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878.00 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928698.0 ave 928698 max 928698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928698 Ave neighs/atom = 116.08725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171032624286, Press = 0.434187781142944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58055.394 -58055.394 -58323.325 -58323.325 259.13255 259.13255 45208.784 45208.784 -3327.0138 -3327.0138 45000 -58062.224 -58062.224 -58321.559 -58321.559 250.81929 250.81929 45168.976 45168.976 650.10686 650.10686 Loop time of 119.073 on 1 procs for 1000 steps with 8000 atoms Performance: 0.726 ns/day, 33.076 hours/ns, 8.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.24 | 118.24 | 118.24 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082585 | 0.082585 | 0.082585 | 0.0 | 0.07 Output | 0.00013648 | 0.00013648 | 0.00013648 | 0.0 | 0.00 Modify | 0.65915 | 0.65915 | 0.65915 | 0.0 | 0.55 Other | | 0.08665 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815.00 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926556.0 ave 926556 max 926556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926556 Ave neighs/atom = 115.81950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173593575261, Press = 2.29579349902848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58062.224 -58062.224 -58321.559 -58321.559 250.81929 250.81929 45168.976 45168.976 650.10686 650.10686 46000 -58058.545 -58058.545 -58324.108 -58324.108 256.84289 256.84289 45165.747 45165.747 1513.2493 1513.2493 Loop time of 115.599 on 1 procs for 1000 steps with 8000 atoms Performance: 0.747 ns/day, 32.111 hours/ns, 8.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.78 | 114.78 | 114.78 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084004 | 0.084004 | 0.084004 | 0.0 | 0.07 Output | 0.00013598 | 0.00013598 | 0.00013598 | 0.0 | 0.00 Modify | 0.64498 | 0.64498 | 0.64498 | 0.0 | 0.56 Other | | 0.08818 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928904.0 ave 928904 max 928904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928904 Ave neighs/atom = 116.11300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187384457467, Press = 0.454235952249088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58058.545 -58058.545 -58324.108 -58324.108 256.84289 256.84289 45165.747 45165.747 1513.2493 1513.2493 47000 -58060.317 -58060.317 -58320.643 -58320.643 251.77829 251.77829 45183.241 45183.241 -527.34078 -527.34078 Loop time of 117.181 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.550 hours/ns, 8.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.36 | 116.36 | 116.36 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083233 | 0.083233 | 0.083233 | 0.0 | 0.07 Output | 0.00013558 | 0.00013558 | 0.00013558 | 0.0 | 0.00 Modify | 0.65167 | 0.65167 | 0.65167 | 0.0 | 0.56 Other | | 0.0867 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8802.00 ave 8802 max 8802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928730.0 ave 928730 max 928730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928730 Ave neighs/atom = 116.09125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.204253437819, Press = 0.762871440948049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58060.317 -58060.317 -58320.643 -58320.643 251.77829 251.77829 45183.241 45183.241 -527.34078 -527.34078 48000 -58055.541 -58055.541 -58317.373 -58317.373 253.23471 253.23471 45177.712 45177.712 -32.88285 -32.88285 Loop time of 116.352 on 1 procs for 1000 steps with 8000 atoms Performance: 0.743 ns/day, 32.320 hours/ns, 8.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.53 | 115.53 | 115.53 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08326 | 0.08326 | 0.08326 | 0.0 | 0.07 Output | 0.00015023 | 0.00015023 | 0.00015023 | 0.0 | 0.00 Modify | 0.6486 | 0.6486 | 0.6486 | 0.0 | 0.56 Other | | 0.0877 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816.00 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927758.0 ave 927758 max 927758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927758 Ave neighs/atom = 115.96975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.230631450928, Press = 1.12959782068302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58055.541 -58055.541 -58317.373 -58317.373 253.23471 253.23471 45177.712 45177.712 -32.88285 -32.88285 49000 -58054.419 -58054.419 -58315.792 -58315.792 252.79053 252.79053 45169.564 45169.564 920.31606 920.31606 Loop time of 110.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.784 ns/day, 30.630 hours/ns, 9.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.49 | 109.49 | 109.49 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080322 | 0.080322 | 0.080322 | 0.0 | 0.07 Output | 0.00013036 | 0.00013036 | 0.00013036 | 0.0 | 0.00 Modify | 0.61625 | 0.61625 | 0.61625 | 0.0 | 0.56 Other | | 0.08225 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927228.0 ave 927228 max 927228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927228 Ave neighs/atom = 115.90350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.235419676406, Press = 0.620812047694119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58054.419 -58054.419 -58315.792 -58315.792 252.79053 252.79053 45169.564 45169.564 920.31606 920.31606 50000 -58063.031 -58063.031 -58320.663 -58320.663 249.17248 249.17248 45201.646 45201.646 -2651.8867 -2651.8867 Loop time of 112.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.766 ns/day, 31.334 hours/ns, 8.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112 | 112 | 112 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082702 | 0.082702 | 0.082702 | 0.0 | 0.07 Output | 0.00013133 | 0.00013133 | 0.00013133 | 0.0 | 0.00 Modify | 0.63195 | 0.63195 | 0.63195 | 0.0 | 0.56 Other | | 0.08614 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8809.00 ave 8809 max 8809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927674.0 ave 927674 max 927674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927674 Ave neighs/atom = 115.95925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.222451881923, Press = 0.241197627641313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58063.031 -58063.031 -58320.663 -58320.663 249.17248 249.17248 45201.646 45201.646 -2651.8867 -2651.8867 51000 -58057.59 -58057.59 -58318.127 -58318.127 251.98107 251.98107 45171.509 45171.509 552.67301 552.67301 Loop time of 117.101 on 1 procs for 1000 steps with 8000 atoms Performance: 0.738 ns/day, 32.528 hours/ns, 8.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.28 | 116.28 | 116.28 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082151 | 0.082151 | 0.082151 | 0.0 | 0.07 Output | 0.00014527 | 0.00014527 | 0.00014527 | 0.0 | 0.00 Modify | 0.64974 | 0.64974 | 0.64974 | 0.0 | 0.55 Other | | 0.08615 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8804.00 ave 8804 max 8804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926864.0 ave 926864 max 926864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926864 Ave neighs/atom = 115.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211059334895, Press = 2.5418531eighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -57936.576 -57936.576 -58256.276 -58256.276 309.20276 309.20276 45221.374 45221.374 -1321.826 -1321.826 52000 -57930.951 -57930.951 -58255.017 -58255.017 313.42458 313.42458 45209.716 45209.716 44.801135 44.801135 Loop time of 102.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.847 ns/day, 28.342 hours/ns, 9.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.3 | 101.3 | 101.3 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077029 | 0.077029 | 0.077029 | 0.0 | 0.08 Output | 0.00013387 | 0.00013387 | 0.00013387 | 0.0 | 0.00 Modify | 0.57804 | 0.57804 | 0.57804 | 0.0 | 0.57 Other | | 0.07556 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841.00 ave 8841 max 8841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921048.0 ave 921048 max 921048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921048 Ave neighs/atom = 115.13100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031987659371, Press = 3.04281422275169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -57930.951 -57930.951 -58255.017 -58255.017 313.42458 313.42458 45209.716 45209.716 44.801135 44.801135 53000 -57939.065 -57939.065 -58256.945 -58256.945 307.44234 307.44234 45199.704 45199.704 1285.0996 1285.0996 Loop time of 106.315 on 1 procs for 1000 steps with 8000 atoms Performance: 0.813 ns/day, 29.532 hours/ns, 9.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.56 | 105.56 | 105.56 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078702 | 0.078702 | 0.078702 | 0.0 | 0.07 Output | 0.00014721 | 0.00014721 | 0.00014721 | 0.0 | 0.00 Modify | 0.59848 | 0.59848 | 0.59848 | 0.0 | 0.56 Other | | 0.07888 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852.00 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921520.0 ave 921520 max 921520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921520 Ave neighs/atom = 115.19000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012461348691, Press = 2.4368437436217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -57939.065 -57939.065 -58256.945 -58256.945 307.44234 307.44234 45199.704 45199.704 1285.0996 1285.0996 54000 -57928.319 -57928.319 -58250.755 -58250.755 311.84878 311.84878 45196.381 45196.381 2003.388 2003.388 Loop time of 114.876 on 1 procs for 1000 steps with 8000 atoms Performance: 0.752 ns/day, 31.910 hours/ns, 8.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.07 | 114.07 | 114.07 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081473 | 0.081473 | 0.081473 | 0.0 | 0.07 Output | 0.00027914 | 0.00027914 | 0.00027914 | 0.0 | 0.00 Modify | 0.64144 | 0.64144 | 0.64144 | 0.0 | 0.56 Other | | 0.08509 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881.00 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922302.0 ave 922302 max 922302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922302 Ave neighs/atom = 115.28775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000203225938, Press = 1.71839044978691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -57928.319 -57928.319 -58250.755 -58250.755 311.84878 311.84878 45196.381 45196.381 2003.388 2003.388 55000 -57929.76 -57929.76 -58248.55 -58248.55 308.32159 308.32159 45201.819 45201.819 992.49047 992.49047 Loop time of 110.992 on 1 procs for 1000 steps with 8000 atoms Performance: 0.778 ns/day, 30.831 hours/ns, 9.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.2 | 110.2 | 110.2 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079164 | 0.079164 | 0.079164 | 0.0 | 0.07 Output | 0.00013844 | 0.00013844 | 0.00013844 | 0.0 | 0.00 Modify | 0.62462 | 0.62462 | 0.62462 | 0.0 | 0.56 Other | | 0.08354 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820.00 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922376.0 ave 922376 max 922376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922376 Ave neighs/atom = 115.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992002595223, Press = 0.61997510255543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -57929.76 -57929.76 -58248.55 -58248.55 308.32159 308.32159 45201.819 45201.819 992.49047 992.49047 56000 -57933.038 -57933.038 -58258.587 -58258.587 314.85888 314.85888 45221.726 45221.726 -1074.8244 -1074.8244 Loop time of 109.045 on 1 procs for 1000 steps with 8000 atoms Performance: 0.792 ns/day, 30.290 hours/ns, 9.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.27 | 108.27 | 108.27 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078744 | 0.078744 | 0.078744 | 0.0 | 0.07 Output | 0.00024719 | 0.00024719 | 0.00024719 | 0.0 | 0.00 Modify | 0.61216 | 0.61216 | 0.61216 | 0.0 | 0.56 Other | | 0.08093 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921342.0 ave 921342 max 921342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921342 Ave neighs/atom = 115.16775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023058376044, Press = 0.479688461184078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -57933.038 -57933.038 -58258.587 -58258.587 314.85888 314.85888 45221.726 45221.726 -1074.8244 -1074.8244 57000 -57926.193 -57926.193 -58254.633 -58254.633 317.65509 317.65509 45238.467 45238.467 -2957.9029 -2957.9029 Loop time of 108.031 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.009 hours/ns, 9.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.25 | 107.25 | 107.25 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079448 | 0.079448 | 0.079448 | 0.0 | 0.07 Output | 0.00014306 | 0.00014306 | 0.00014306 | 0.0 | 0.00 Modify | 0.61291 | 0.61291 | 0.61291 | 0.0 | 0.57 Other | | 0.08336 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898.00 ave 8898 max 8898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921242.0 ave 921242 max 921242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921242 Ave neighs/atom = 115.15525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.037313006036, Press = 1.26502552234566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -57926.193 -57926.193 -58254.633 -58254.633 317.65509 317.65509 45238.467 45238.467 -2957.9029 -2957.9029 58000 -57931.809 -57931.809 -58257.483 -58257.483 314.97978 314.97978 45235.578 45235.578 -2560.1504 -2560.1504 Loop time of 108.524 on 1 procs for 1000 steps with 8000 atoms Performance: 0.796 ns/day, 30.146 hours/ns, 9.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.75 | 107.75 | 107.75 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078695 | 0.078695 | 0.078695 | 0.0 | 0.07 Output | 0.00013753 | 0.00013753 | 0.00013753 | 0.0 | 0.00 Modify | 0.6133 | 0.6133 | 0.6133 | 0.0 | 0.57 Other | | 0.08193 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8846.00 ave 8846 max 8846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919882.0 ave 919882 max 919882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919882 Ave neighs/atom = 114.98525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038334284409, Press = 2.18190489470427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -57931.809 -57931.809 -58257.483 -58257.483 314.97978 314.97978 45235.578 45235.578 -2560.1504 -2560.1504 59000 -57935.976 -57935.976 -58258.005 -58258.005 311.45429 311.45429 45224.588 45224.588 -1531.2539 -1531.2539 Loop time of 101.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.854 ns/day, 28.115 hours/ns, 9.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.49 | 100.49 | 100.49 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075596 | 0.075596 | 0.075596 | 0.0 | 0.07 Output | 0.00013095 | 0.00013095 | 0.00013095 | 0.0 | 0.00 Modify | 0.57233 | 0.57233 | 0.57233 | 0.0 | 0.57 Other | | 0.07444 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920238.0 ave 920238 max 920238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920238 Ave neighs/atom = 115.02975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044020727809, Press = 2.89760040211107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -57935.976 -57935.976 -58258.005 -58258.005 311.45429 311.45429 45224.588 45224.588 -1531.2539 -1531.2539 60000 -57922.562 -57922.562 -58252.222 -58252.222 318.83482 318.83482 45210.424 45210.424 350.41442 350.41442 Loop time of 104.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.823 ns/day, 29.161 hours/ns, 9.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.22 | 104.22 | 104.22 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078436 | 0.078436 | 0.078436 | 0.0 | 0.07 Output | 0.00025079 | 0.00025079 | 0.00025079 | 0.0 | 0.00 Modify | 0.59917 | 0.59917 | 0.59917 | 0.0 | 0.57 Other | | 0.08286 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861.00 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920656.0 ave 920656 max 920656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920656 Ave neighs/atom = 115.08200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.067831579799, Press = 3.61976284690747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -57922.562 -57922.562 -58252.222 -58252.222 318.83482 318.83482 45210.424 45210.424 350.41442 350.41442 61000 -57933.373 -57933.373 -58256.824 -58256.824 312.83022 312.83022 45183.317 45183.317 2706.3253 2706.3253 Loop time of 109.474 on 1 procs for 1000 steps with 8000 atoms Performance: 0.789 ns/day, 30.409 hours/ns, 9.135 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 | 108.67 | 108.67 | 108.67 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08227 | 0.08227 | 0.08227 | 0.0 | 0.08 Output | 0.00015239 | 0.00015239 | 0.00015239 | 0.0 | 0.00 Modify | 0.63204 | 0.63204 | 0.63204 | 0.0 | 0.58 Other | | 0.09373 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921592.0 ave 921592 max 921592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921592 Ave neighs/atom = 115.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081198215202, Press = 3.48088928009106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -57933.373 -57933.373 -58256.824 -58256.824 312.83022 312.83022 45183.317 45183.317 2706.3253 2706.3253 62000 -57925.703 -57925.703 -58251.252 -58251.252 314.85909 314.85909 45189.636 45189.636 2307.0527 2307.0527 Loop time of 105.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.820 ns/day, 29.255 hours/ns, 9.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.56 | 104.56 | 104.56 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079471 | 0.079471 | 0.079471 | 0.0 | 0.08 Output | 0.00027305 | 0.00027305 | 0.00027305 | 0.0 | 0.00 Modify | 0.59826 | 0.59826 | 0.59826 | 0.0 | 0.57 Other | | 0.0818 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854.00 ave 8854 max 8854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922332.0 ave 922332 max 922332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922332 Ave neighs/atom = 115.29150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108016747898, Press = 2.23718942849735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -57925.703 -57925.703 -58251.252 -58251.252 314.85909 314.85909 45189.636 45189.636 2307.0527 2307.0527 63000 -57932.388 -57932.388 -58256.756 -58256.756 313.71647 313.71647 45200.596 45200.596 1083.7644 1083.7644 Loop time of 106.836 on 1 procs for 1000 steps with 8000 atoms Performance: 0.809 ns/day, 29.677 hours/ns, 9.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.06 | 106.06 | 106.06 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080399 | 0.080399 | 0.080399 | 0.0 | 0.08 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.61139 | 0.61139 | 0.61139 | 0.0 | 0.57 Other | | 0.08591 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922350.0 ave 922350 max 922350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922350 Ave neighs/atom = 115.29375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113106858086, Press = 1.69981146191256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -57932.388 -57932.388 -58256.756 -58256.756 313.71647 313.71647 45200.596 45200.596 1083.7644 1083.7644 64000 -57932.293 -57932.293 -58255.701 -58255.701 312.78807 312.78807 45207.96 45207.96 487.63273 487.63273 Loop time of 106.992 on 1 procs for 1000 steps with 8000 atoms Performance: 0.808 ns/day, 29.720 hours/ns, 9.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.21 | 106.21 | 106.21 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080901 | 0.080901 | 0.080901 | 0.0 | 0.08 Output | 0.00013099 | 0.00013099 | 0.00013099 | 0.0 | 0.00 Modify | 0.6135 | 0.6135 | 0.6135 | 0.0 | 0.57 Other | | 0.08685 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8859.00 ave 8859 max 8859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921932.0 ave 921932 max 921932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921932 Ave neighs/atom = 115.24150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127889147092, Press = 1.62678088325144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -57932.293 -57932.293 -58255.701 -58255.701 312.78807 312.78807 45207.96 45207.96 487.63273 487.63273 65000 -57926.368 -57926.368 -58251.202 -58251.202 314.16712 314.16712 45208.539 45208.539 491.38809 491.38809 Loop time of 106.748 on 1 procs for 1000 steps with 8000 atoms Performance: 0.809 ns/day, 29.652 hours/ns, 9.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.96 | 105.96 | 105.96 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081223 | 0.081223 | 0.081223 | 0.0 | 0.08 Output | 0.00028462 | 0.00028462 | 0.00028462 | 0.0 | 0.00 Modify | 0.61351 | 0.61351 | 0.61351 | 0.0 | 0.57 Other | | 0.09028 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874.00 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921724.0 ave 921724 max 921724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921724 Ave neighs/atom = 115.21550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131774927626, Press = 1.63557131894494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -57926.368 -57926.368 -58251.202 -58251.202 314.16712 314.16712 45208.539 45208.539 491.38809 491.38809 66000 -57935.057 -57935.057 -58260.054 -58260.054 314.32496 314.32496 45199.968 45199.968 1030.2871 1030.2871 Loop time of 108.748 on 1 procs for 1000 steps with 8000 atoms Performance: 0.795 ns/day, 30.208 hours/ns, 9.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.94 | 107.94 | 107.94 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084551 | 0.084551 | 0.084551 | 0.0 | 0.08 Output | 0.00013651 | 0.00013651 | 0.00013651 | 0.0 | 0.00 Modify | 0.62993 | 0.62993 | 0.62993 | 0.0 | 0.58 Other | | 0.09406 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921292.0 ave 921292 max 921292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921292 Ave neighs/atom = 115.16150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.144598885435, Press = 1.15116416652364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -57935.057 -57935.057 -58260.054 -58260.054 314.32496 314.32496 45199.968 45199.968 1030.2871 1030.2871 67000 -57930.897 -57930.897 -58252.747 -58252.747 311.28131 311.28131 45218.501 45218.501 -911.2237 -911.2237 Loop time of 109.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.786 ns/day, 30.519 hours/ns, 9.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.09 | 109.09 | 109.09 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082147 | 0.082147 | 0.082147 | 0.0 | 0.07 Output | 0.00013245 | 0.00013245 | 0.00013245 | 0.0 | 0.00 Modify | 0.61766 | 0.61766 | 0.61766 | 0.0 | 0.56 Other | | 0.08369 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830.00 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922670.0 ave 922670 max 922670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922670 Ave neighs/atom = 115.33375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152687653962, Press = 0.409434345655951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -57930.897 -57930.897 -58252.747 -58252.747 311.28131 311.28131 45218.501 45218.501 -911.2237 -911.2237 68000 -57931.264 -57931.264 -58254.8 -58254.8 312.91155 312.91155 45251.081 45251.081 -4330.9294 -4330.9294 Loop time of 110.485 on 1 procs for 1000 steps with 8000 atoms Performance: 0.782 ns/day, 30.690 hours/ns, 9.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.66 | 109.66 | 109.66 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085725 | 0.085725 | 0.085725 | 0.0 | 0.08 Output | 0.00013279 | 0.00013279 | 0.00013279 | 0.0 | 0.00 Modify | 0.63748 | 0.63748 | 0.63748 | 0.0 | 0.58 Other | | 0.09684 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921358.0 ave 921358 max 921358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921358 Ave neighs/atom = 115.16975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153780097066, Press = 0.634852629160096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -57931.264 -57931.264 -58254.8 -58254.8 312.91155 312.91155 45251.081 45251.081 -4330.9294 -4330.9294 69000 -57934.537 -57934.537 -58256.193 -58256.193 311.09404 311.09404 45241.814 45241.814 -3404.8794 -3404.8794 Loop time of 108.744 on 1 procs for 1000 steps with 8000 atoms Performance: 0.795 ns/day, 30.207 hours/ns, 9.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.94 | 107.94 | 107.94 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083452 | 0.083452 | 0.083452 | 0.0 | 0.08 Output | 0.00014913 | 0.00014913 | 0.00014913 | 0.0 | 0.00 Modify | 0.6279 | 0.6279 | 0.6279 | 0.0 | 0.58 Other | | 0.09441 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8813.00 ave 8813 max 8813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919584.0 ave 919584 max 919584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919584 Ave neighs/atom = 114.94800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.162515397722, Press = 1.82633877812349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -57934.537 -57934.537 -58256.193 -58256.193 311.09404 311.09404 45241.814 45241.814 -3404.8794 -3404.8794 70000 -57925.821 -57925.821 -58250.668 -58250.668 314.17952 314.17952 45223.475 45223.475 -944.55137 -944.55137 Loop time of 110.298 on 1 procs for 1000 steps with 8000 atoms Performance: 0.783 ns/day, 30.638 hours/ns, 9.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.47 | 109.47 | 109.47 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086341 | 0.086341 | 0.086341 | 0.0 | 0.08 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.64252 | 0.64252 | 0.64252 | 0.0 | 0.58 Other | | 0.09977 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919928.0 ave 919928 max 919928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919928 Ave neighs/atom = 114.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165448981861, Press = 2.21059241724058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -57925.821 -57925.821 -58250.668 -58250.668 314.17952 314.17952 45223.475 45223.475 -944.55137 -944.55137 71000 -57935.921 -57935.921 -58262.843 -58262.843 316.18676 316.18676 45206.104 45206.104 516.27582 516.27582 Loop time of 109.356 on 1 procs for 1000 steps with 8000 atoms Performance: 0.790 ns/day, 30.377 hours/ns, 9.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.54 | 108.54 | 108.54 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084913 | 0.084913 | 0.084913 | 0.0 | 0.08 Output | 0.00014022 | 0.00014022 | 0.00014022 | 0.0 | 0.00 Modify | 0.63484 | 0.63484 | 0.63484 | 0.0 | 0.58 Other | | 0.09729 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8897.00 ave 8897 max 8897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920550.0 ave 920550 max 920550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920550 Ave neighs/atom = 115.06875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185301984132, Press = 2.08537943753549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -57935.921 -57935.921 -58262.843 -58262.843 316.18676 316.18676 45206.104 45206.104 516.27582 516.27582 72000 -57929.617 -57929.617 -58254.452 -58254.452 314.16818 314.16818 45197.892 45197.892 1752.7473 1752.7473 Loop time of 111.436 on 1 procs for 1000 steps with 8000 atoms Performance: 0.775 ns/day, 30.954 hours/ns, 8.974 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 | 110.6 | 110.6 | 110.6 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086305 | 0.086305 | 0.086305 | 0.0 | 0.08 Output | 0.00014924 | 0.00014924 | 0.00014924 | 0.0 | 0.00 Modify | 0.65017 | 0.65017 | 0.65017 | 0.0 | 0.58 Other | | 0.1015 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8802.00 ave 8802 max 8802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922198.0 ave 922198 max 922198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922198 Ave neighs/atom = 115.27475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.195148029098, Press = 1.75121223528416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -57929.617 -57929.617 -58254.452 -58254.452 314.16818 314.16818 45197.892 45197.892 1752.7473 1752.7473 73000 -57934.085 -57934.085 -58255.463 -58255.463 310.8251 310.8251 45197.91 45197.91 1275.1917 1275.1917 Loop time of 111.988 on 1 procs for 1000 steps with 8000 atoms Performance: 0.772 ns/day, 31.108 hours/ns, 8.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.14 | 111.14 | 111.14 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087161 | 0.087161 | 0.087161 | 0.0 | 0.08 Output | 0.0001392 | 0.0001392 | 0.0001392 | 0.0 | 0.00 Modify | 0.65385 | 0.65385 | 0.65385 | 0.0 | 0.58 Other | | 0.1024 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922444.0 ave 922444 max 922444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922444 Ave neighs/atom = 115.30550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192264265344, Press = 1.15819761245006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -57934.085 -57934.085 -58255.463 -58255.463 310.8251 310.8251 45197.91 45197.91 1275.1917 1275.1917 74000 -57934.944 -57934.944 -58251.955 -58251.955 306.60108 306.60108 45211.706 45211.706 -290.36165 -290.36165 Loop time of 110.207 on 1 procs for 1000 steps with 8000 atoms Performance: 0.784 ns/day, 30.613 hours/ns, 9.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.38 | 109.38 | 109.38 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086379 | 0.086379 | 0.086379 | 0.0 | 0.08 Output | 0.00014897 | 0.00014897 | 0.00014897 | 0.0 | 0.00 Modify | 0.6412 | 0.6412 | 0.6412 | 0.0 | 0.58 Other | | 0.09852 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8885.00 ave 8885 max 8885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922254.0 ave 922254 max 922254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922254 Ave neighs/atom = 115.28175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.202563190083, Press = 0.621479753743909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -57934.944 -57934.944 -58251.955 -58251.955 306.60108 306.60108 45211.706 45211.706 -290.36165 -290.36165 75000 -57926.532 -57926.532 -58257.114 -58257.114 319.72634 319.72634 45230.81 45230.81 -1919.2475 -1919.2475 Loop time of 106.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.809 ns/day, 29.672 hours/ns, 9.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.03 | 106.03 | 106.03 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082964 | 0.082964 | 0.082964 | 0.0 | 0.08 Output | 0.00014881 | 0.00014881 | 0.00014881 | 0.0 | 0.00 Modify | 0.61767 | 0.61767 | 0.61767 | 0.0 | 0.58 Other | | 0.09113 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8875.00 ave 8875 max 8875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920948.0 ave 920948 max 920948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920948 Ave neighs/atom = 115.11850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.217808180998, Press = 0.721443132730957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -57926.532 -57926.532 -58257.114 -58257.114 319.72634 319.72634 45230.81 45230.81 -1919.2475 -1919.2475 76000 -57935.365 -57935.365 -58255.331 -58255.331 309.45856 309.45856 45240.066 45240.066 -3083.0248 -3083.0248 Loop time of 109.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.786 ns/day, 30.547 hours/ns, 9.093 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 | 109.14 | 109.14 | 109.14 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086064 | 0.086064 | 0.086064 | 0.0 | 0.08 Output | 0.00012823 | 0.00012823 | 0.00012823 | 0.0 | 0.00 Modify | 0.64079 | 0.64079 | 0.64079 | 0.0 | 0.58 Other | | 0.09995 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8852.00 ave 8852 max 8852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921422.0 ave 921422 max 921422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921422 Ave neighs/atom = 115.17775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.215254510524, Press = 1.23037761942645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -57935.365 -57935.365 -58255.331 -58255.331 309.45856 309.45856 45240.066 45240.066 -3083.0248 -3083.0248 77000 -57929.196 -57929.196 -58252.105 -58252.105 312.30548 312.30548 45243.751 45243.751 -3286.3482 -3286.3482 Loop time of 107.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.802 ns/day, 29.920 hours/ns, 9.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.91 | 106.91 | 106.91 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083763 | 0.083763 | 0.083763 | 0.0 | 0.08 Output | 0.00013604 | 0.00013604 | 0.00013604 | 0.0 | 0.00 Modify | 0.62278 | 0.62278 | 0.62278 | 0.0 | 0.58 Other | | 0.09286 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8861.00 ave 8861 max 8861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920066.0 ave 920066 max 920066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920066 Ave neighs/atom = 115.00825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.211084559068, Press = 2.07234266799158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -57929.196 -57929.196 -58252.105 -58252.105 312.30548 312.30548 45243.751 45243.751 -3286.3482 -3286.3482 78000 -57935.255 -57935.255 -58256.044 -58256.044 310.25531 310.25531 45222.558 45222.558 -1374.2122 -1374.2122 Loop time of 109.935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.786 ns/day, 30.537 hours/ns, 9.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.11 | 109.11 | 109.11 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085109 | 0.085109 | 0.085109 | 0.0 | 0.08 Output | 0.00014004 | 0.00014004 | 0.00014004 | 0.0 | 0.00 Modify | 0.63791 | 0.63791 | 0.63791 | 0.0 | 0.58 Other | | 0.09749 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8816.00 ave 8816 max 8816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920064.0 ave 920064 max 920064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920064 Ave neighs/atom = 115.00800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1887251196, Press = 3.14791876697497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -57935.255 -57935.255 -58256.044 -58256.044 310.25531 310.25531 45222.558 45222.558 -1374.2122 -1374.2122 79000 -57932.424 -57932.424 -58255.714 -58255.714 312.67469 312.67469 45193.942 45193.942 2110.5513 2110.5513 Loop time of 110.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.819 hours/ns, 9.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.12 | 110.12 | 110.12 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086756 | 0.086756 | 0.086756 | 0.0 | 0.08 Output | 0.00013879 | 0.00013879 | 0.00013879 | 0.0 | 0.00 Modify | 0.64655 | 0.64655 | 0.64655 | 0.0 | 0.58 Other | | 0.1001 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8858.00 ave 8858 max 8858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921116.0 ave 921116 max 921116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921116 Ave neighs/atom = 115.13950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189656149323, Press = 2.37159301236454 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -57932.424 -57932.424 -58255.714 -58255.714 312.67469 312.67469 45193.942 45193.942 2110.5513 2110.5513 80000 -57930.849 -57930.849 -58256.291 -58256.291 314.75563 314.75563 45194.637 45194.637 1714.3503 1714.3503 Loop time of 111.752 on 1 procs for 1000 steps with 8000 atoms Performance: 0.773 ns/day, 31.042 hours/ns, 8.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.91 | 110.91 | 110.91 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086668 | 0.086668 | 0.086668 | 0.0 | 0.08 Output | 0.00014597 | 0.00014597 | 0.00014597 | 0.0 | 0.00 Modify | 0.65186 | 0.65186 | 0.65186 | 0.0 | 0.58 Other | | 0.1019 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893.00 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922626.0 ave 922626 max 922626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922626 Ave neighs/atom = 115.32825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185814070361, Press = 1.66812714576554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -57930.849 -57930.849 -58256.291 -58256.291 314.75563 314.75563 45194.637 45194.637 1714.3503 1714.3503 81000 -57938.145 -57938.145 -58256.264 -58256.264 307.67277 307.67277 45197.307 45197.307 1566.9594 1566.9594 Loop time of 109.851 on 1 procs for 1000 steps with 8000 atoms Performance: 0.787 ns/day, 30.514 hours/ns, 9.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.03 | 109.03 | 109.03 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084404 | 0.084404 | 0.084404 | 0.0 | 0.08 Output | 0.00015257 | 0.00015257 | 0.00015257 | 0.0 | 0.00 Modify | 0.64004 | 0.64004 | 0.64004 | 0.0 | 0.58 Other | | 0.09847 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8810.00 ave 8810 max 8810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922652.0 ave 922652 max 922652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922652 Ave neighs/atom = 115.33150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180761948613, Press = 1.1682483628743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -57938.145 -57938.145 -58256.264 -58256.264 307.67277 307.67277 45197.307 45197.307 1566.9594 1566.9594 82000 -57930.313 -57930.313 -58255.866 -58255.866 314.86252 314.86252 45204.523 45204.523 791.84265 791.84265 Loop time of 107.435 on 1 procs for 1000 steps with 8000 atoms Performance: 0.804 ns/day, 29.843 hours/ns, 9.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.63 | 106.63 | 106.63 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082356 | 0.082356 | 0.082356 | 0.0 | 0.08 Output | 0.0001426 | 0.0001426 | 0.0001426 | 0.0 | 0.00 Modify | 0.62414 | 0.62414 | 0.62414 | 0.0 | 0.58 Other | | 0.09498 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884.00 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922408.0 ave 922408 max 922408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922408 Ave neighs/atom = 115.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177009993195, Press = 0.669319581894208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -57930.313 -57930.313 -58255.866 -58255.866 314.86252 314.86252 45204.523 45204.523 791.84265 791.84265 83000 -57940.645 -57940.645 -58261.791 -58261.791 310.60061 310.60061 45222.624 45222.624 -1404.7252 -1404.7252 Loop time of 104.654 on 1 procs for 1000 steps with 8000 atoms Performance: 0.826 ns/day, 29.070 hours/ns, 9.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.88 | 103.88 | 103.88 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080625 | 0.080625 | 0.080625 | 0.0 | 0.08 Output | 0.00016348 | 0.00016348 | 0.00016348 | 0.0 | 0.00 Modify | 0.60645 | 0.60645 | 0.60645 | 0.0 | 0.58 Other | | 0.0874 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8843.00 ave 8843 max 8843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921562.0 ave 921562 max 921562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921562 Ave neighs/atom = 115.19525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.161104352732, Press = -0.414606030480032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -57940.645 -57940.645 -58261.791 -58261.791 310.60061 310.60061 45222.624 45222.624 -1404.7252 -1404.7252 84000 -57927.927 -57927.927 -58252.639 -58252.639 314.04907 314.04907 45244.979 45244.979 -3143.4376 -3143.4376 Loop time of 110.047 on 1 procs for 1000 steps with 8000 atoms Performance: 0.785 ns/day, 30.569 hours/ns, 9.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.22 | 109.22 | 109.22 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083679 | 0.083679 | 0.083679 | 0.0 | 0.08 Output | 0.00025094 | 0.00025094 | 0.00025094 | 0.0 | 0.00 Modify | 0.64319 | 0.64319 | 0.64319 | 0.0 | 0.58 Other | | 0.09887 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8788.00 ave 8788 max 8788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921736.0 ave 921736 max 921736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921736 Ave neighs/atom = 115.21700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153299135995, Press = 0.516244461042585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -57927.927 -57927.927 -58252.639 -58252.639 314.04907 314.04907 45244.979 45244.979 -3143.4376 -3143.4376 85000 -57929.377 -57929.377 -58257.426 -58257.426 317.27748 317.27748 45236.77 45236.77 -2348.6216 -2348.6216 Loop time of 109.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.786 ns/day, 30.519 hours/ns, 9.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.04 | 109.04 | 109.04 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085365 | 0.085365 | 0.085365 | 0.0 | 0.08 Output | 0.00013201 | 0.00013201 | 0.00013201 | 0.0 | 0.00 Modify | 0.6425 | 0.6425 | 0.6425 | 0.0 | 0.58 Other | | 0.09875 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835.00 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920296.0 ave 920296 max 920296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920296 Ave neighs/atom = 115.03700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159992072538, Press = 1.36550045547441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -57929.377 -57929.377 -58257.426 -58257.426 317.27748 317.27748 45236.77 45236.77 -2348.6216 -2348.6216 86000 -57924.11 -57924.11 -58250.504 -58250.504 315.67594 315.67594 45230.858 45230.858 -1599.8284 -1599.8284 Loop time of 109.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.790 ns/day, 30.383 hours/ns, 9.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.56 | 108.56 | 108.56 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084365 | 0.084365 | 0.084365 | 0.0 | 0.08 Output | 0.00021489 | 0.00021489 | 0.00021489 | 0.0 | 0.00 Modify | 0.63914 | 0.63914 | 0.63914 | 0.0 | 0.58 Other | | 0.0979 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8836.00 ave 8836 max 8836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921118.0 ave 921118 max 921118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921118 Ave neighs/atom = 115.13975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.16153502897, Press = 1.73176941676532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -57924.11 -57924.11 -58250.504 -58250.504 315.67594 315.67594 45230.858 45230.858 -1599.8284 -1599.8284 87000 -57934.238 -57934.238 -58255.503 -58255.503 310.71484 310.71484 45219.301 45219.301 -715.05385 -715.05385 Loop time of 111.118 on 1 procs for 1000 steps with 8000 atoms Performance: 0.778 ns/day, 30.866 hours/ns, 8.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.28 | 110.28 | 110.28 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086148 | 0.086148 | 0.086148 | 0.0 | 0.08 Output | 0.00014515 | 0.00014515 | 0.00014515 | 0.0 | 0.00 Modify | 0.64974 | 0.64974 | 0.64974 | 0.0 | 0.58 Other | | 0.1004 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8844.00 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921134.0 ave 921134 max 921134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921134 Ave neighs/atom = 115.14175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177372779024, Press = 2.03171957193628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -57934.238 -57934.238 -58255.503 -58255.503 310.71484 310.71484 45219.301 45219.301 -715.05385 -715.05385 88000 -57929.592 -57929.592 -58256.283 -58256.283 315.96384 315.96384 45195.005 45195.005 1640.6027 1640.6027 Loop time of 110.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.826 hours/ns, 9.011 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 | 110.14 | 110.14 | 110.14 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085711 | 0.085711 | 0.085711 | 0.0 | 0.08 Output | 0.00013164 | 0.00013164 | 0.00013164 | 0.0 | 0.00 Modify | 0.64764 | 0.64764 | 0.64764 | 0.0 | 0.58 Other | | 0.09965 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8827.00 ave 8827 max 8827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921622.0 ave 921622 max 921622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921622 Ave neighs/atom = 115.20275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176941783364, Press = 2.93264110104185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -57929.592 -57929.592 -58256.283 -58256.283 315.96384 315.96384 45195.005 45195.005 1640.6027 1640.6027 89000 -57933.993 -57933.993 -58255.335 -58255.335 310.79008 310.79008 45171.82 45171.82 3949.6676 3949.6676 Loop time of 111.077 on 1 procs for 1000 steps with 8000 atoms Performance: 0.778 ns/day, 30.855 hours/ns, 9.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.24 | 110.24 | 110.24 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084659 | 0.084659 | 0.084659 | 0.0 | 0.08 Output | 0.00014534 | 0.00014534 | 0.00014534 | 0.0 | 0.00 Modify | 0.64864 | 0.64864 | 0.64864 | 0.0 | 0.58 Other | | 0.0991 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8822.00 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922538.0 ave 922538 max 922538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922538 Ave neighs/atom = 115.31725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159499575397, Press = 2.16828373442868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -57933.993 -57933.993 -58255.335 -58255.335 310.79008 310.79008 45171.82 45171.82 3949.6676 3949.6676 90000 -57931.575 -57931.575 -58254.328 -58254.328 312.15499 312.15499 45189.785 45189.785 2353.0929 2353.0929 Loop time of 111.692 on 1 procs for 1000 steps with 8000 atoms Performance: 0.774 ns/day, 31.026 hours/ns, 8.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.85 | 110.85 | 110.85 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0875 | 0.0875 | 0.0875 | 0.0 | 0.08 Output | 0.00027809 | 0.00027809 | 0.00027809 | 0.0 | 0.00 Modify | 0.65536 | 0.65536 | 0.65536 | 0.0 | 0.59 Other | | 0.1037 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894.00 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923380.0 ave 923380 max 923380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923380 Ave neighs/atom = 115.42250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163020030115, Press = 1.25053978730019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -57931.575 -57931.575 -58254.328 -58254.328 312.15499 312.15499 45189.785 45189.785 2353.0929 2353.0929 91000 -57936.217 -57936.217 -58256.18 -58256.18 309.45612 309.45612 45202.028 45202.028 836.65143 836.65143 Loop time of 108.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.795 ns/day, 30.175 hours/ns, 9.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.82 | 107.82 | 107.82 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084562 | 0.084562 | 0.084562 | 0.0 | 0.08 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.00 Modify | 0.63256 | 0.63256 | 0.63256 | 0.0 | 0.58 Other | | 0.09642 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8872.00 ave 8872 max 8872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922774.0 ave 922774 max 922774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922774 Ave neighs/atom = 115.34675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165628264895, Press = 0.911800025528868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -57936.217 -57936.217 -58256.18 -58256.18 309.45612 309.45612 45202.028 45202.028 836.65143 836.65143 92000 -57926.414 -57926.414 -58254.609 -58254.609 317.41799 317.41799 45217.938 45217.938 -688.15704 -688.15704 Loop time of 106.817 on 1 procs for 1000 steps with 8000 atoms Performance: 0.809 ns/day, 29.671 hours/ns, 9.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.03 | 106.03 | 106.03 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081624 | 0.081624 | 0.081624 | 0.0 | 0.08 Output | 0.00025718 | 0.00025718 | 0.00025718 | 0.0 | 0.00 Modify | 0.61678 | 0.61678 | 0.61678 | 0.0 | 0.58 Other | | 0.09049 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8800.00 ave 8800 max 8800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921914.0 ave 921914 max 921914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921914 Ave neighs/atom = 115.23925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174541923219, Press = 0.690071739982515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -57926.414 -57926.414 -58254.609 -58254.609 317.41799 317.41799 45217.938 45217.938 -688.15704 -688.15704 93000 -57937.04 -57937.04 -58257.652 -58257.652 310.08362 310.08362 45240.004 45240.004 -3236.7586 -3236.7586 Loop time of 108.808 on 1 procs for 1000 steps with 8000 atoms Performance: 0.794 ns/day, 30.224 hours/ns, 9.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108 | 108 | 108 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083957 | 0.083957 | 0.083957 | 0.0 | 0.08 Output | 0.0001546 | 0.0001546 | 0.0001546 | 0.0 | 0.00 Modify | 0.63182 | 0.63182 | 0.63182 | 0.0 | 0.58 Other | | 0.09472 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876.00 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920972.0 ave 920972 max 920972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920972 Ave neighs/atom = 115.12150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.18176942892, Press = 0.526248098870879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -57937.04 -57937.04 -58257.652 -58257.652 310.08362 310.08362 45240.004 45240.004 -3236.7586 -3236.7586 94000 -57926.452 -57926.452 -58252.402 -58252.402 315.24625 315.24625 45252.905 45252.905 -4307.9936 -4307.9936 Loop time of 109.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.789 ns/day, 30.433 hours/ns, 9.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.74 | 108.74 | 108.74 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084462 | 0.084462 | 0.084462 | 0.0 | 0.08 Output | 0.0001429 | 0.0001429 | 0.0001429 | 0.0 | 0.00 Modify | 0.63572 | 0.63572 | 0.63572 | 0.0 | 0.58 Other | | 0.09657 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8909.00 ave 8909 max 8909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920214.0 ave 920214 max 920214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920214 Ave neighs/atom = 115.02675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181896004613, Press = 1.29750830916754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -57926.452 -57926.452 -58252.402 -58252.402 315.24625 315.24625 45252.905 45252.905 -4307.9936 -4307.9936 95000 -57935.941 -57935.941 -58258.413 -58258.413 311.88261 311.88261 45228.736 45228.736 -2009.8837 -2009.8837 Loop time of 108.437 on 1 procs for 1000 steps with 8000 atoms Performance: 0.797 ns/day, 30.121 hours/ns, 9.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.63 | 107.63 | 107.63 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082071 | 0.082071 | 0.082071 | 0.0 | 0.08 Output | 0.00013129 | 0.00013129 | 0.00013129 | 0.0 | 0.00 Modify | 0.62846 | 0.62846 | 0.62846 | 0.0 | 0.58 Other | | 0.09322 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8794.00 ave 8794 max 8794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919522.0 ave 919522 max 919522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919522 Ave neighs/atom = 114.94025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189375566567, Press = 1.84878423831173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -57935.941 -57935.941 -58258.413 -58258.413 311.88261 311.88261 45228.736 45228.736 -2009.8837 -2009.8837 96000 -57928.68 -57928.68 -58255.847 -58255.847 316.42369 316.42369 45212.689 45212.689 -283.98595 -283.98595 Loop time of 110.042 on 1 procs for 1000 steps with 8000 atoms Performance: 0.785 ns/day, 30.567 hours/ns, 9.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.22 | 109.22 | 109.22 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084347 | 0.084347 | 0.084347 | 0.0 | 0.08 Output | 0.00014776 | 0.00014776 | 0.00014776 | 0.0 | 0.00 Modify | 0.63997 | 0.63997 | 0.63997 | 0.0 | 0.58 Other | | 0.09602 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8826.00 ave 8826 max 8826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921190.0 ave 921190 max 921190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921190 Ave neighs/atom = 115.14875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192831269769, Press = 1.99699804408212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -57928.68 -57928.68 -58255.847 -58255.847 316.42369 316.42369 45212.689 45212.689 -283.98595 -283.98595 97000 -57938.853 -57938.853 -58260.598 -58260.598 311.17902 311.17902 45192.91 45192.91 1576.7271 1576.7271 Loop time of 109.754 on 1 procs for 1000 steps with 8000 atoms Performance: 0.787 ns/day, 30.487 hours/ns, 9.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.93 | 108.93 | 108.93 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08553 | 0.08553 | 0.08553 | 0.0 | 0.08 Output | 0.00013176 | 0.00013176 | 0.00013176 | 0.0 | 0.00 Modify | 0.63753 | 0.63753 | 0.63753 | 0.0 | 0.58 Other | | 0.09694 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8914.00 ave 8914 max 8914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921576.0 ave 921576 max 921576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921576 Ave neighs/atom = 115.19700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185451076691, Press = 1.85387852614935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -57938.853 -57938.853 -58260.598 -58260.598 311.17902 311.17902 45192.91 45192.91 1576.7271 1576.7271 98000 -57930.075 -57930.075 -58254.516 -58254.516 313.78755 313.78755 45187.225 45187.225 2452.8588 2452.8588 Loop time of 110.666 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.741 hours/ns, 9.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.84 | 109.84 | 109.84 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084489 | 0.084489 | 0.084489 | 0.0 | 0.08 Output | 0.00015061 | 0.00015061 | 0.00015061 | 0.0 | 0.00 Modify | 0.64281 | 0.64281 | 0.64281 | 0.0 | 0.58 Other | | 0.09763 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8823.00 ave 8823 max 8823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922392.0 ave 922392 max 922392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922392 Ave neighs/atom = 115.29900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176833957805, Press = 1.4476865641303 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -57930.075 -57930.075 -58254.516 -58254.516 313.78755 313.78755 45187.225 45187.225 2452.8588 2452.8588 99000 -57933.759 -57933.759 -58258.341 -58258.341 313.92393 313.92393 45180.031 45180.031 3254.4249 3254.4249 Loop time of 108.417 on 1 procs for 1000 steps with 8000 atoms Performance: 0.797 ns/day, 30.116 hours/ns, 9.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.61 | 107.61 | 107.61 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08309 | 0.08309 | 0.08309 | 0.0 | 0.08 Output | 0.00026429 | 0.00026429 | 0.00026429 | 0.0 | 0.00 Modify | 0.62651 | 0.62651 | 0.62651 | 0.0 | 0.58 Other | | 0.09377 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8867.00 ave 8867 max 8867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922662.0 ave 922662 max 922662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922662 Ave neighs/atom = 115.33275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175545793553, Press = 0.767972932319307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -57933.759 -57933.759 -58258.341 -58258.341 313.92393 313.92393 45180.031 45180.031 3254.4249 3254.4249 100000 -57922.824 -57922.824 -58250.482 -58250.482 316.89847 316.89847 45197.172 45197.172 1646.8416 1646.8416 Loop time of 100.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.858 ns/day, 27.967 hours/ns, 9.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.937 | 99.937 | 99.937 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.08 Output | 0.0001314 | 0.0001314 | 0.0001314 | 0.0 | 0.00 Modify | 0.58054 | 0.58054 | 0.58054 | 0.0 | 0.58 Other | | 0.08423 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894.00 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 923132.0 ave 923132 max 923132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923132 Ave neighs/atom = 115.39150 Neighbor list builds = 0 Dangerous builds = 0 45210.7556434365 LAMMPS calculation completed