LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.669669 28.669669 28.669669) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.669669 28.669669 28.669669) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23565.0333387724 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_715003088863_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7943.6608 -7943.6608 -8009.0725 -8009.0725 253.15 253.15 23565.033 23565.033 2964.861 2964.861 1000 -8007.7152 -8007.7152 -8073.4308 -8073.4308 254.32595 254.32595 21497.225 21497.225 270.52976 270.52976 Loop time of 33.0212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.617 ns/day, 9.173 hours/ns, 30.284 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 | 32.298 | 32.298 | 32.298 | 0.0 | 97.81 Neigh | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.44 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.41 Output | 0.00019636 | 0.00019636 | 0.00019636 | 0.0 | 0.00 Modify | 0.37501 | 0.37501 | 0.37501 | 0.0 | 1.14 Other | | 0.06704 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334382.0 ave 334382 max 334382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334382 Ave neighs/atom = 167.19100 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8007.7152 -8007.7152 -8073.4308 -8073.4308 254.32595 254.32595 21497.225 21497.225 270.52976 270.52976 2000 -8046.2485 -8046.2485 -8112.5447 -8112.5447 256.57296 256.57296 21531.36 21531.36 -1884.5518 -1884.5518 Loop time of 31.8406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.845 hours/ns, 31.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.208 | 31.208 | 31.208 | 0.0 | 98.01 Neigh | 0.095373 | 0.095373 | 0.095373 | 0.0 | 0.30 Comm | 0.12477 | 0.12477 | 0.12477 | 0.0 | 0.39 Output | 0.00018466 | 0.00018466 | 0.00018466 | 0.0 | 0.00 Modify | 0.34714 | 0.34714 | 0.34714 | 0.0 | 1.09 Other | | 0.06521 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332800.0 ave 332800 max 332800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332800 Ave neighs/atom = 166.40000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8046.2485 -8046.2485 -8112.5447 -8112.5447 256.57296 256.57296 21531.36 21531.36 -1884.5518 -1884.5518 3000 -8053.2516 -8053.2516 -8120.621 -8120.621 260.72651 260.72651 21476.11 21476.11 920.0419 920.0419 Loop time of 31.9871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.701 ns/day, 8.885 hours/ns, 31.263 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.402 | 31.402 | 31.402 | 0.0 | 98.17 Neigh | 0.047261 | 0.047261 | 0.047261 | 0.0 | 0.15 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 0.39 Output | 0.00019075 | 0.00019075 | 0.00019075 | 0.0 | 0.00 Modify | 0.34788 | 0.34788 | 0.34788 | 0.0 | 1.09 Other | | 0.06549 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333386.0 ave 333386 max 333386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333386 Ave neighs/atom = 166.69300 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8053.2516 -8053.2516 -8120.621 -8120.621 260.72651 260.72651 21476.11 21476.11 920.0419 920.0419 4000 -8054.2531 -8054.2531 -8120.1847 -8120.1847 255.16223 255.16223 21490.755 21490.755 -910.60883 -910.60883 Loop time of 33.6164 on 1 procs for 1000 steps with 2000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.747 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 | 33.057 | 33.057 | 33.057 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.38 Output | 0.00018663 | 0.00018663 | 0.00018663 | 0.0 | 0.00 Modify | 0.3646 | 0.3646 | 0.3646 | 0.0 | 1.08 Other | | 0.06588 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334140.0 ave 334140 max 334140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334140 Ave neighs/atom = 167.07000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8054.2531 -8054.2531 -8120.1847 -8120.1847 255.16223 255.16223 21490.755 21490.755 -910.60883 -910.60883 5000 -8057.092 -8057.092 -8120.9499 -8120.9499 247.13669 247.13669 21465.135 21465.135 881.14167 881.14167 Loop time of 32.5176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.033 hours/ns, 30.753 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.971 | 31.971 | 31.971 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.38 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.35684 | 0.35684 | 0.35684 | 0.0 | 1.10 Other | | 0.06601 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333520.0 ave 333520 max 333520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333520 Ave neighs/atom = 166.76000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 247.655081080626, Press = 99.8610625431478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8057.092 -8057.092 -8120.9499 -8120.9499 247.13669 247.13669 21465.135 21465.135 881.14167 881.14167 6000 -8053.9854 -8053.9854 -8120.162 -8120.162 256.11003 256.11003 21479.134 21479.134 11.938654 11.938654 Loop time of 32.2962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.971 hours/ns, 30.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.73 | 31.73 | 31.73 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 0.39 Output | 0.00015093 | 0.00015093 | 0.00015093 | 0.0 | 0.00 Modify | 0.37415 | 0.37415 | 0.37415 | 0.0 | 1.16 Other | | 0.06624 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333882.0 ave 333882 max 333882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333882 Ave neighs/atom = 166.94100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.266621063778, Press = -4.62929198363887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8053.9854 -8053.9854 -8120.162 -8120.162 256.11003 256.11003 21479.134 21479.134 11.938654 11.938654 7000 -8054.4492 -8054.4492 -8120.0046 -8120.0046 253.70635 253.70635 21508.03 21508.03 -1909.2636 -1909.2636 Loop time of 32.3223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.76 | 31.76 | 31.76 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.39 Output | 0.00015232 | 0.00015232 | 0.00015232 | 0.0 | 0.00 Modify | 0.37045 | 0.37045 | 0.37045 | 0.0 | 1.15 Other | | 0.06565 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333608.0 ave 333608 max 333608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333608 Ave neighs/atom = 166.80400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.849411174779, Press = -4.21399138617542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8054.4492 -8054.4492 -8120.0046 -8120.0046 253.70635 253.70635 21508.03 21508.03 -1909.2636 -1909.2636 8000 -8057.4826 -8057.4826 -8120.952 -8120.952 245.63345 245.63345 21483.9 21483.9 -664.24122 -664.24122 Loop time of 32.7035 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.084 hours/ns, 30.578 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 | 32.136 | 32.136 | 32.136 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.39 Output | 0.00015727 | 0.00015727 | 0.00015727 | 0.0 | 0.00 Modify | 0.37522 | 0.37522 | 0.37522 | 0.0 | 1.15 Other | | 0.06566 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333264.0 ave 333264 max 333264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333264 Ave neighs/atom = 166.63200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.186533872068, Press = -11.3070677256165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8057.4826 -8057.4826 -8120.952 -8120.952 245.63345 245.63345 21483.9 21483.9 -664.24122 -664.24122 9000 -8052.9932 -8052.9932 -8118.9912 -8118.9912 255.41921 255.41921 21508.579 21508.579 -1171.1335 -1171.1335 Loop time of 32.7628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.637 ns/day, 9.101 hours/ns, 30.522 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 | 32.196 | 32.196 | 32.196 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 0.38 Output | 0.00015204 | 0.00015204 | 0.00015204 | 0.0 | 0.00 Modify | 0.3758 | 0.3758 | 0.3758 | 0.0 | 1.15 Other | | 0.06579 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333596.0 ave 333596 max 333596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333596 Ave neighs/atom = 166.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.008778033349, Press = -7.80561034441563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8052.9932 -8052.9932 -8118.9912 -8118.9912 255.41921 255.41921 21508.579 21508.579 -1171.1335 -1171.1335 10000 -8052.2367 -8052.2367 -8118.7633 -8118.7633 257.46462 257.46462 21491.296 21491.296 206.3445 206.3445 Loop time of 33.3986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.277 hours/ns, 29.941 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 | 32.817 | 32.817 | 32.817 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.39 Output | 0.00015085 | 0.00015085 | 0.00015085 | 0.0 | 0.00 Modify | 0.38605 | 0.38605 | 0.38605 | 0.0 | 1.16 Other | | 0.06682 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333248.0 ave 333248 max 333248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333248 Ave neighs/atom = 166.62400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.297424016349, Press = 7.6520007496488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8052.2367 -8052.2367 -8118.7633 -8118.7633 257.46462 257.46462 21491.296 21491.296 206.3445 206.3445 11000 -8052.4632 -8052.4632 -8119.2173 -8119.2173 258.34529 258.34529 21468.622 21468.622 1723.0172 1723.0172 Loop time of 33.101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.610 ns/day, 9.195 hours/ns, 30.211 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 | 32.528 | 32.528 | 32.528 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.38 Output | 0.00019579 | 0.00019579 | 0.00019579 | 0.0 | 0.00 Modify | 0.38009 | 0.38009 | 0.38009 | 0.0 | 1.15 Other | | 0.06611 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333396.0 ave 333396 max 333396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333396 Ave neighs/atom = 166.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814786121746, Press = 10.4882927443941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8052.4632 -8052.4632 -8119.2173 -8119.2173 258.34529 258.34529 21468.622 21468.622 1723.0172 1723.0172 12000 -8056.7191 -8056.7191 -8121.6175 -8121.6175 251.1637 251.1637 21477.034 21477.034 -112.12857 -112.12857 Loop time of 33.2935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.595 ns/day, 9.248 hours/ns, 30.036 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 | 32.717 | 32.717 | 32.717 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 0.38 Output | 0.00015196 | 0.00015196 | 0.00015196 | 0.0 | 0.00 Modify | 0.38257 | 0.38257 | 0.38257 | 0.0 | 1.15 Other | | 0.0664 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333680.0 ave 333680 max 333680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333680 Ave neighs/atom = 166.84000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.791324349338, Press = 6.83778221957685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8056.7191 -8056.7191 -8121.6175 -8121.6175 251.1637 251.1637 21477.034 21477.034 -112.12857 -112.12857 13000 -8052.6462 -8052.6462 -8118.5782 -8118.5782 255.16368 255.16368 21494.157 21494.157 -778.94222 -778.94222 Loop time of 32.7608 on 1 procs for 1000 steps with 2000 atoms Performance: 2.637 ns/day, 9.100 hours/ns, 30.524 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 | 32.193 | 32.193 | 32.193 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 0.38 Output | 0.00019102 | 0.00019102 | 0.00019102 | 0.0 | 0.00 Modify | 0.37574 | 0.37574 | 0.37574 | 0.0 | 1.15 Other | | 0.06579 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333516.0 ave 333516 max 333516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333516 Ave neighs/atom = 166.75800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781988382429, Press = 1.22852705571937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8052.6462 -8052.6462 -8118.5782 -8118.5782 255.16368 255.16368 21494.157 21494.157 -778.94222 -778.94222 14000 -8054.82 -8054.82 -8119.0747 -8119.0747 248.67206 248.67206 21481.431 21481.431 -365.89579 -365.89579 Loop time of 33.333 on 1 procs for 1000 steps with 2000 atoms Performance: 2.592 ns/day, 9.259 hours/ns, 30.000 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.756 | 32.756 | 32.756 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12814 | 0.12814 | 0.12814 | 0.0 | 0.38 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.38242 | 0.38242 | 0.38242 | 0.0 | 1.15 Other | | 0.06619 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333116.0 ave 333116 max 333116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333116 Ave neighs/atom = 166.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.559990704183, Press = 1.20518161900969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8054.82 -8054.82 -8119.0747 -8119.0747 248.67206 248.67206 21481.431 21481.431 -365.89579 -365.89579 15000 -8055.8905 -8055.8905 -8121.0404 -8121.0404 252.1368 252.1368 21497.456 21497.456 -1952.4634 -1952.4634 Loop time of 32.9493 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.350 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 | 32.382 | 32.382 | 32.382 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.38 Output | 0.00019742 | 0.00019742 | 0.00019742 | 0.0 | 0.00 Modify | 0.37575 | 0.37575 | 0.37575 | 0.0 | 1.14 Other | | 0.06544 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333706.0 ave 333706 max 333706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333706 Ave neighs/atom = 166.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.565028522683, Press = 2.90754655910536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8055.8905 -8055.8905 -8121.0404 -8121.0404 252.1368 252.1368 21497.456 21497.456 -1952.4634 -1952.4634 16000 -8053.233 -8053.233 -8117.893 -8117.893 250.24113 250.24113 21533.28 21533.28 -1942.8492 -1942.8492 Loop time of 33.5406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.576 ns/day, 9.317 hours/ns, 29.815 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.959 | 32.959 | 32.959 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 0.38 Output | 0.00019677 | 0.00019677 | 0.00019677 | 0.0 | 0.00 Modify | 0.38635 | 0.38635 | 0.38635 | 0.0 | 1.15 Other | | 0.06608 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333152.0 ave 333152 max 333152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333152 Ave neighs/atom = 166.57600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.442427026964, Press = -0.967792467007492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8053.233 -8053.233 -8117.893 -8117.893 250.24113 250.24113 21533.28 21533.28 -1942.8492 -1942.8492 17000 -8055.3159 -8055.3159 -8118.667 -8118.667 245.17533 245.17533 21494.629 21494.629 -751.30728 -751.30728 Loop time of 32.4761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.021 hours/ns, 30.792 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.915 | 31.915 | 31.915 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.38 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.37052 | 0.37052 | 0.37052 | 0.0 | 1.14 Other | | 0.06611 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332804.0 ave 332804 max 332804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332804 Ave neighs/atom = 166.40200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.487867354651, Press = 0.0121599383775835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8055.3159 -8055.3159 -8118.667 -8118.667 245.17533 245.17533 21494.629 21494.629 -751.30728 -751.30728 18000 -8052.6577 -8052.6577 -8117.267 -8117.267 250.04493 250.04493 21498.873 21498.873 -617.8438 -617.8438 Loop time of 33.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.522 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 | 33.287 | 33.287 | 33.287 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.38 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.39093 | 0.39093 | 0.39093 | 0.0 | 1.15 Other | | 0.06673 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333238.0 ave 333238 max 333238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333238 Ave neighs/atom = 166.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.50083517183, Press = -2.71057790704533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8052.6577 -8052.6577 -8117.267 -8117.267 250.04493 250.04493 21498.873 21498.873 -617.8438 -617.8438 19000 -8054.298 -8054.298 -8119.4063 -8119.4063 251.97574 251.97574 21449.226 21449.226 2506.2869 2506.2869 Loop time of 33.8848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.550 ns/day, 9.412 hours/ns, 29.512 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.3 | 33.3 | 33.3 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.38 Output | 0.00015681 | 0.00015681 | 0.00015681 | 0.0 | 0.00 Modify | 0.38909 | 0.38909 | 0.38909 | 0.0 | 1.15 Other | | 0.06674 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333486.0 ave 333486 max 333486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333486 Ave neighs/atom = 166.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.681019245299, Press = -4.35146752489406 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8054.298 -8054.298 -8119.4063 -8119.4063 251.97574 251.97574 21449.226 21449.226 2506.2869 2506.2869 20000 -8054.2928 -8054.2928 -8120.861 -8120.861 257.62584 257.62584 21488.217 21488.217 -396.38896 -396.38896 Loop time of 33.466 on 1 procs for 1000 steps with 2000 atoms Performance: 2.582 ns/day, 9.296 hours/ns, 29.881 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.888 | 32.888 | 32.888 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.38 Output | 0.00019048 | 0.00019048 | 0.00019048 | 0.0 | 0.00 Modify | 0.38371 | 0.38371 | 0.38371 | 0.0 | 1.15 Other | | 0.06576 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334068.0 ave 334068 max 334068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334068 Ave neighs/atom = 167.03400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752680390575, Press = -0.555897051315226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8054.2928 -8054.2928 -8120.861 -8120.861 257.62584 257.62584 21488.217 21488.217 -396.38896 -396.38896 21000 -8056.2101 -8056.2101 -8120.7427 -8120.7427 249.74775 249.74775 21437.34 21437.34 3184.5801 3184.5801 Loop time of 34.3077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.518 ns/day, 9.530 hours/ns, 29.148 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 | 33.714 | 33.714 | 33.714 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.38 Output | 0.0002008 | 0.0002008 | 0.0002008 | 0.0 | 0.00 Modify | 0.39583 | 0.39583 | 0.39583 | 0.0 | 1.15 Other | | 0.06652 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333288.0 ave 333288 max 333288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333288 Ave neighs/atom = 166.64400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.695563325319, Press = 1.33999130487469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8056.2101 -8056.2101 -8120.7427 -8120.7427 249.74775 249.74775 21437.34 21437.34 3184.5801 3184.5801 22000 -8053.3605 -8053.3605 -8120.5505 -8120.5505 260.03213 260.03213 21512.704 21512.704 -2076.7913 -2076.7913 Loop time of 33.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.374 hours/ns, 29.632 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.17 | 33.17 | 33.17 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.38 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.38348 | 0.38348 | 0.38348 | 0.0 | 1.14 Other | | 0.06523 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334296.0 ave 334296 max 334296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334296 Ave neighs/atom = 167.14800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.700083586289, Press = -2.15893780158178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8053.3605 -8053.3605 -8120.5505 -8120.5505 260.03213 260.03213 21512.704 21512.704 -2076.7913 -2076.7913 23000 -8055.8289 -8055.8289 -8120.8664 -8120.8664 251.70174 251.70174 21466.718 21466.718 1493.2488 1493.2488 Loop time of 33.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.557 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.249 | 33.249 | 33.249 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12847 | 0.12847 | 0.12847 | 0.0 | 0.38 Output | 0.00015244 | 0.00015244 | 0.00015244 | 0.0 | 0.00 Modify | 0.38881 | 0.38881 | 0.38881 | 0.0 | 1.15 Other | | 0.06591 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332990.0 ave 332990 max 332990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332990 Ave neighs/atom = 166.49500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.603855889751, Press = 2.02175528130476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8055.8289 -8055.8289 -8120.8664 -8120.8664 251.70174 251.70174 21466.718 21466.718 1493.2488 1493.2488 24000 -8051.8387 -8051.8387 -8116.652 -8116.652 250.83433 250.83433 21469.04 21469.04 2764.5432 2764.5432 Loop time of 32.691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.081 hours/ns, 30.589 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 | 32.124 | 32.124 | 32.124 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.38 Output | 0.00015447 | 0.00015447 | 0.00015447 | 0.0 | 0.00 Modify | 0.37545 | 0.37545 | 0.37545 | 0.0 | 1.15 Other | | 0.06565 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333898.0 ave 333898 max 333898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333898 Ave neighs/atom = 166.94900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.626914894834, Press = 1.687846162839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8051.8387 -8051.8387 -8116.652 -8116.652 250.83433 250.83433 21469.04 21469.04 2764.5432 2764.5432 25000 -8054.3768 -8054.3768 -8119.9598 -8119.9598 253.81302 253.81302 21466.334 21466.334 2013.5044 2013.5044 Loop time of 32.8727 on 1 procs for 1000 steps with 2000 atoms Performance: 2.628 ns/day, 9.131 hours/ns, 30.420 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 | 32.301 | 32.301 | 32.301 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12711 | 0.12711 | 0.12711 | 0.0 | 0.39 Output | 0.00019737 | 0.00019737 | 0.00019737 | 0.0 | 0.00 Modify | 0.37779 | 0.37779 | 0.37779 | 0.0 | 1.15 Other | | 0.06618 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333868.0 ave 333868 max 333868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333868 Ave neighs/atom = 166.93400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741676635932, Press = 3.05330789455848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8054.3768 -8054.3768 -8119.9598 -8119.9598 253.81302 253.81302 21466.334 21466.334 2013.5044 2013.5044 26000 -8055.842 -8055.842 -8119.4661 -8119.4661 246.23191 246.23191 21496.436 21496.436 -318.93295 -318.93295 Loop time of 33.3012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.595 ns/day, 9.250 hours/ns, 30.029 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.724 | 32.724 | 32.724 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.38 Output | 0.00016606 | 0.00016606 | 0.00016606 | 0.0 | 0.00 Modify | 0.38285 | 0.38285 | 0.38285 | 0.0 | 1.15 Other | | 0.06597 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333636.0 ave 333636 max 333636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333636 Ave neighs/atom = 166.81800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787046834874, Press = 0.980253322536906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8055.842 -8055.842 -8119.4661 -8119.4661 246.23191 246.23191 21496.436 21496.436 -318.93295 -318.93295 27000 -8055.5988 -8055.5988 -8119.884 -8119.884 248.79025 248.79025 21504.838 21504.838 -1694.4539 -1694.4539 Loop time of 32.6177 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.060 hours/ns, 30.658 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 | 32.052 | 32.052 | 32.052 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.39 Output | 0.00015432 | 0.00015432 | 0.00015432 | 0.0 | 0.00 Modify | 0.37339 | 0.37339 | 0.37339 | 0.0 | 1.14 Other | | 0.06621 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333602.0 ave 333602 max 333602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333602 Ave neighs/atom = 166.80100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.661553870111, Press = 0.277191711660489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8055.5988 -8055.5988 -8119.884 -8119.884 248.79025 248.79025 21504.838 21504.838 -1694.4539 -1694.4539 28000 -8053.8461 -8053.8461 -8119.7316 -8119.7316 254.98377 254.98377 21492.568 21492.568 -532.58093 -532.58093 Loop time of 34.0748 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.465 hours/ns, 29.347 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.489 | 33.489 | 33.489 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.38 Output | 0.00015463 | 0.00015463 | 0.00015463 | 0.0 | 0.00 Modify | 0.38887 | 0.38887 | 0.38887 | 0.0 | 1.14 Other | | 0.06653 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333194.0 ave 333194 max 333194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333194 Ave neighs/atom = 166.59700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.675518143522, Press = -0.36805968478098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8053.8461 -8053.8461 -8119.7316 -8119.7316 254.98377 254.98377 21492.568 21492.568 -532.58093 -532.58093 29000 -8053.4105 -8053.4105 -8119.1711 -8119.1711 254.50052 254.50052 21467.39 21467.39 2294.2633 2294.2633 Loop time of 32.6976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.083 hours/ns, 30.583 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.133 | 32.133 | 32.133 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.38 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.37357 | 0.37357 | 0.37357 | 0.0 | 1.14 Other | | 0.06597 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333434.0 ave 333434 max 333434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333434 Ave neighs/atom = 166.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672915804477, Press = -0.374255956909451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8053.4105 -8053.4105 -8119.1711 -8119.1711 254.50052 254.50052 21467.39 21467.39 2294.2633 2294.2633 30000 -8054.466 -8054.466 -8119.0239 -8119.0239 249.84572 249.84572 21484.684 21484.684 601.18971 601.18971 Loop time of 33.1863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.603 ns/day, 9.218 hours/ns, 30.133 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 | 32.613 | 32.613 | 32.613 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.38 Output | 0.00016054 | 0.00016054 | 0.00016054 | 0.0 | 0.00 Modify | 0.38103 | 0.38103 | 0.38103 | 0.0 | 1.15 Other | | 0.06598 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776.0 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.88800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.640594355557, Press = 0.311258605029319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8054.466 -8054.466 -8119.0239 -8119.0239 249.84572 249.84572 21484.684 21484.684 601.18971 601.18971 31000 -8054.5311 -8054.5311 -8119.3612 -8119.3612 250.89932 250.89932 21487.987 21487.987 -57.643301 -57.643301 Loop time of 33.4198 on 1 procs for 1000 steps with 2000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.922 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 | 32.844 | 32.844 | 32.844 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.38 Output | 0.00015282 | 0.00015282 | 0.00015282 | 0.0 | 0.00 Modify | 0.38271 | 0.38271 | 0.38271 | 0.0 | 1.15 Other | | 0.06618 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333496.0 ave 333496 max 333496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333496 Ave neighs/atom = 166.74800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.668749422534, Press = 0.390015457421382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8054.5311 -8054.5311 -8119.3612 -8119.3612 250.89932 250.89932 21487.987 21487.987 -57.643301 -57.643301 32000 -8054.6401 -8054.6401 -8120.4161 -8120.4161 254.55988 254.55988 21479.6 21479.6 -492.45181 -492.45181 Loop time of 33.8555 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.404 hours/ns, 29.537 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 | 33.272 | 33.272 | 33.272 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.38 Output | 0.00017247 | 0.00017247 | 0.00017247 | 0.0 | 0.00 Modify | 0.38861 | 0.38861 | 0.38861 | 0.0 | 1.15 Other | | 0.06659 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333486.0 ave 333486 max 333486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333486 Ave neighs/atom = 166.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734727089784, Press = -1.03650399865854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8054.6401 -8054.6401 -8120.4161 -8120.4161 254.55988 254.55988 21479.6 21479.6 -492.45181 -492.45181 33000 -8054.336 -8054.336 -8118.4675 -8118.4675 248.19557 248.19557 21500.703 21500.703 -797.55021 -797.55021 Loop time of 33.5171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.578 ns/day, 9.310 hours/ns, 29.836 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.935 | 32.935 | 32.935 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.38 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.38757 | 0.38757 | 0.38757 | 0.0 | 1.16 Other | | 0.0664 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333508.0 ave 333508 max 333508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333508 Ave neighs/atom = 166.75400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848019425464, Press = 0.838469021278042 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8054.336 -8054.336 -8118.4675 -8118.4675 248.19557 248.19557 21500.703 21500.703 -797.55021 -797.55021 34000 -8052.973 -8052.973 -8119.1506 -8119.1506 256.11399 256.11399 21513.989 21513.989 -1073.5008 -1073.5008 Loop time of 34.7075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.489 ns/day, 9.641 hours/ns, 28.812 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 | 34.109 | 34.109 | 34.109 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13173 | 0.13173 | 0.13173 | 0.0 | 0.38 Output | 0.00015161 | 0.00015161 | 0.00015161 | 0.0 | 0.00 Modify | 0.39898 | 0.39898 | 0.39898 | 0.0 | 1.15 Other | | 0.06719 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333198.0 ave 333198 max 333198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333198 Ave neighs/atom = 166.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878932331758, Press = 0.0964708683458941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8052.973 -8052.973 -8119.1506 -8119.1506 256.11399 256.11399 21513.989 21513.989 -1073.5008 -1073.5008 35000 -8058.0447 -8058.0447 -8120.5397 -8120.5397 241.86233 241.86233 21485.805 21485.805 -345.69182 -345.69182 Loop time of 32.562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.653 ns/day, 9.045 hours/ns, 30.711 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.996 | 31.996 | 31.996 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12548 | 0.12548 | 0.12548 | 0.0 | 0.39 Output | 0.00015258 | 0.00015258 | 0.00015258 | 0.0 | 0.00 Modify | 0.37535 | 0.37535 | 0.37535 | 0.0 | 1.15 Other | | 0.06532 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333088.0 ave 333088 max 333088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333088 Ave neighs/atom = 166.54400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824523834755, Press = -1.04575568621159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8058.0447 -8058.0447 -8120.5397 -8120.5397 241.86233 241.86233 21485.805 21485.805 -345.69182 -345.69182 36000 -8053.9913 -8053.9913 -8119.5031 -8119.5031 253.53738 253.53738 21521.359 21521.359 -2377.6894 -2377.6894 Loop time of 32.7631 on 1 procs for 1000 steps with 2000 atoms Performance: 2.637 ns/day, 9.101 hours/ns, 30.522 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 | 32.197 | 32.197 | 32.197 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.38 Output | 0.00019421 | 0.00019421 | 0.00019421 | 0.0 | 0.00 Modify | 0.37483 | 0.37483 | 0.37483 | 0.0 | 1.14 Other | | 0.0658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333666.0 ave 333666 max 333666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333666 Ave neighs/atom = 166.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.817230028737, Press = 0.610509807985904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8053.9913 -8053.9913 -8119.5031 -8119.5031 253.53738 253.53738 21521.359 21521.359 -2377.6894 -2377.6894 37000 -8057.1179 -8057.1179 -8121.3295 -8121.3295 248.50557 248.50557 21521.192 21521.192 -2628.4096 -2628.4096 Loop time of 32.3844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.821 | 31.821 | 31.821 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.39 Output | 0.00014951 | 0.00014951 | 0.00014951 | 0.0 | 0.00 Modify | 0.37278 | 0.37278 | 0.37278 | 0.0 | 1.15 Other | | 0.06553 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332634.0 ave 332634 max 332634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332634 Ave neighs/atom = 166.31700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.750482934798, Press = 0.132980606233222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8057.1179 -8057.1179 -8121.3295 -8121.3295 248.50557 248.50557 21521.192 21521.192 -2628.4096 -2628.4096 38000 -8056.6638 -8056.6638 -8121.4049 -8121.4049 250.55504 250.55504 21515.662 21515.662 -3134.0444 -3134.0444 Loop time of 33.1689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.149 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 | 32.595 | 32.595 | 32.595 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.38 Output | 0.00015142 | 0.00015142 | 0.00015142 | 0.0 | 0.00 Modify | 0.38024 | 0.38024 | 0.38024 | 0.0 | 1.15 Other | | 0.06571 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333212.0 ave 333212 max 333212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333212 Ave neighs/atom = 166.60600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.762528127884, Press = -1.62404124458838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8056.6638 -8056.6638 -8121.4049 -8121.4049 250.55504 250.55504 21515.662 21515.662 -3134.0444 -3134.0444 39000 -8055.1595 -8055.1595 -8118.9387 -8118.9387 246.83238 246.83238 21489.047 21489.047 73.896015 73.896015 Loop time of 32.0579 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.501 | 31.501 | 31.501 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.38 Output | 0.00015722 | 0.00015722 | 0.00015722 | 0.0 | 0.00 Modify | 0.36826 | 0.36826 | 0.36826 | 0.0 | 1.15 Other | | 0.06575 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333002.0 ave 333002 max 333002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333002 Ave neighs/atom = 166.50100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78893367879, Press = 0.411036307756034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8055.1595 -8055.1595 -8118.9387 -8118.9387 246.83238 246.83238 21489.047 21489.047 73.896015 73.896015 40000 -8053.525 -8053.525 -8118.1433 -8118.1433 250.07952 250.07952 21493.861 21493.861 553.49056 553.49056 Loop time of 32.9318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.148 hours/ns, 30.366 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 | 32.361 | 32.361 | 32.361 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.38 Output | 0.00015324 | 0.00015324 | 0.00015324 | 0.0 | 0.00 Modify | 0.37862 | 0.37862 | 0.37862 | 0.0 | 1.15 Other | | 0.06593 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333292.0 ave 333292 max 333292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333292 Ave neighs/atom = 166.64600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.866012016949, Press = 0.677037029675775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8053.525 -8053.525 -8118.1433 -8118.1433 250.07952 250.07952 21493.861 21493.861 553.49056 553.49056 41000 -8051.9541 -8051.9541 -8118.7596 -8118.7596 258.5444 258.5444 21500.147 21500.147 164.01572 164.01572 Loop time of 33.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.618 ns/day, 9.167 hours/ns, 30.301 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.43 | 32.43 | 32.43 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.38 Output | 0.00015931 | 0.00015931 | 0.00015931 | 0.0 | 0.00 Modify | 0.3791 | 0.3791 | 0.3791 | 0.0 | 1.15 Other | | 0.06593 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333598.0 ave 333598 max 333598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333598 Ave neighs/atom = 166.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.876923654187, Press = 0.264603744322598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8051.9541 -8051.9541 -8118.7596 -8118.7596 258.5444 258.5444 21500.147 21500.147 164.01572 164.01572 42000 -8056.0168 -8056.0168 -8121.2155 -8121.2155 252.32571 252.32571 21467.737 21467.737 -40.005684 -40.005684 Loop time of 33.439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.905 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.859 | 32.859 | 32.859 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.38 Output | 0.00019286 | 0.00019286 | 0.00019286 | 0.0 | 0.00 Modify | 0.38528 | 0.38528 | 0.38528 | 0.0 | 1.15 Other | | 0.06635 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333334.0 ave 333334 max 333334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333334 Ave neighs/atom = 166.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898209516999, Press = -0.221336167829723 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8056.0168 -8056.0168 -8121.2155 -8121.2155 252.32571 252.32571 21467.737 21467.737 -40.005684 -40.005684 43000 -8053.8791 -8053.8791 -8120.3671 -8120.3671 257.31549 257.31549 21482.534 21482.534 988.41139 988.41139 Loop time of 32.1307 on 1 procs for 1000 steps with 2000 atoms Performance: 2.689 ns/day, 8.925 hours/ns, 31.123 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.571 | 31.571 | 31.571 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.39 Output | 0.00015665 | 0.00015665 | 0.00015665 | 0.0 | 0.00 Modify | 0.37019 | 0.37019 | 0.37019 | 0.0 | 1.15 Other | | 0.06525 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333994.0 ave 333994 max 333994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333994 Ave neighs/atom = 166.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906775537922, Press = -0.490502121486076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8053.8791 -8053.8791 -8120.3671 -8120.3671 257.31549 257.31549 21482.534 21482.534 988.41139 988.41139 44000 -8053.9629 -8053.9629 -8119.4804 -8119.4804 253.55941 253.55941 21437.431 21437.431 3234.8769 3234.8769 Loop time of 33.1353 on 1 procs for 1000 steps with 2000 atoms Performance: 2.607 ns/day, 9.204 hours/ns, 30.179 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 | 32.557 | 32.557 | 32.557 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12862 | 0.12862 | 0.12862 | 0.0 | 0.39 Output | 0.00014879 | 0.00014879 | 0.00014879 | 0.0 | 0.00 Modify | 0.38251 | 0.38251 | 0.38251 | 0.0 | 1.15 Other | | 0.06716 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333556.0 ave 333556 max 333556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333556 Ave neighs/atom = 166.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902409569027, Press = 0.662297413668589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : me: metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8037.5763 -8037.5763 -8108.5918 -8108.5918 274.83738 274.83738 21496.948 21496.948 3727.1902 3727.1902 45000 -8035.7721 -8035.7721 -8106.516 -8106.516 273.78658 273.78658 21572.412 21572.412 -583.11887 -583.11887 Loop time of 32.3528 on 1 procs for 1000 steps with 2000 atoms Performance: 2.671 ns/day, 8.987 hours/ns, 30.909 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.789 | 31.789 | 31.789 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12589 | 0.12589 | 0.12589 | 0.0 | 0.39 Output | 0.00015001 | 0.00015001 | 0.00015001 | 0.0 | 0.00 Modify | 0.37355 | 0.37355 | 0.37355 | 0.0 | 1.15 Other | | 0.06431 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333810.0 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.553331894363, Press = -3.90806366515027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8035.7721 -8035.7721 -8106.516 -8106.516 273.78658 273.78658 21572.412 21572.412 -583.11887 -583.11887 46000 -8031.7483 -8031.7483 -8104.4142 -8104.4142 281.22453 281.22453 21577.861 21577.861 -168.49563 -168.49563 Loop time of 33.2837 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.245 hours/ns, 30.045 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.699 | 32.699 | 32.699 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12925 | 0.12925 | 0.12925 | 0.0 | 0.39 Output | 0.00014981 | 0.00014981 | 0.00014981 | 0.0 | 0.00 Modify | 0.38964 | 0.38964 | 0.38964 | 0.0 | 1.17 Other | | 0.06575 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332638.0 ave 332638 max 332638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332638 Ave neighs/atom = 166.31900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563420891181, Press = -2.7738088226501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8031.7483 -8031.7483 -8104.4142 -8104.4142 281.22453 281.22453 21577.861 21577.861 -168.49563 -168.49563 47000 -8037.7584 -8037.7584 -8108.7054 -8108.7054 274.57222 274.57222 21552.425 21552.425 234.12063 234.12063 Loop time of 33.3091 on 1 procs for 1000 steps with 2000 atoms Performance: 2.594 ns/day, 9.253 hours/ns, 30.022 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 | 32.726 | 32.726 | 32.726 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.39 Output | 0.00015181 | 0.00015181 | 0.00015181 | 0.0 | 0.00 Modify | 0.38858 | 0.38858 | 0.38858 | 0.0 | 1.17 Other | | 0.06544 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332606.0 ave 332606 max 332606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332606 Ave neighs/atom = 166.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572995419597, Press = -0.878606744410569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8037.7584 -8037.7584 -8108.7054 -8108.7054 274.57222 274.57222 21552.425 21552.425 234.12063 234.12063 48000 -8035.157 -8035.157 -8105.7244 -8105.7244 273.10318 273.10318 21568.334 21568.334 181.90244 181.90244 Loop time of 32.6253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.651 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 | 32.054 | 32.054 | 32.054 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.39 Output | 0.00020284 | 0.00020284 | 0.00020284 | 0.0 | 0.00 Modify | 0.37885 | 0.37885 | 0.37885 | 0.0 | 1.16 Other | | 0.06471 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333106.0 ave 333106 max 333106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333106 Ave neighs/atom = 166.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505146534609, Press = -2.29470056470099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8035.157 -8035.157 -8105.7244 -8105.7244 273.10318 273.10318 21568.334 21568.334 181.90244 181.90244 49000 -8039.0481 -8039.0481 -8108.3376 -8108.3376 268.15763 268.15763 21525.145 21525.145 528.06231 528.06231 Loop time of 32.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.154 hours/ns, 30.346 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.381 | 32.381 | 32.381 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.39 Output | 0.00015623 | 0.00015623 | 0.00015623 | 0.0 | 0.00 Modify | 0.38011 | 0.38011 | 0.38011 | 0.0 | 1.15 Other | | 0.06429 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332752.0 ave 332752 max 332752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332752 Ave neighs/atom = 166.37600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467922392309, Press = -2.41713508888213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8039.0481 -8039.0481 -8108.3376 -8108.3376 268.15763 268.15763 21525.145 21525.145 528.06231 528.06231 50000 -8035.3022 -8035.3022 -8106.0581 -8106.0581 273.83284 273.83284 21572.689 21572.689 -1219.2493 -1219.2493 Loop time of 33.7899 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.595 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 | 33.202 | 33.202 | 33.202 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.39 Output | 0.00015528 | 0.00015528 | 0.00015528 | 0.0 | 0.00 Modify | 0.3923 | 0.3923 | 0.3923 | 0.0 | 1.16 Other | | 0.06527 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333160.0 ave 333160 max 333160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333160 Ave neighs/atom = 166.58000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41038374971, Press = -1.19545890615042 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8035.3022 -8035.3022 -8106.0581 -8106.0581 273.83284 273.83284 21572.689 21572.689 -1219.2493 -1219.2493 51000 -8037.8452 -8037.8452 -8106.6203 -8106.6203 266.16664 266.16664 21537.204 21537.204 715.37378 715.37378 Loop time of 32.5867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.651 ns/day, 9.052 hours/ns, 30.687 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 | 32.016 | 32.016 | 32.016 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.39 Output | 0.00019377 | 0.00019377 | 0.00019377 | 0.0 | 0.00 Modify | 0.37827 | 0.37827 | 0.37827 | 0.0 | 1.16 Other | | 0.06514 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332572.0 ave 332572 max 332572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332572 Ave neighs/atom = 166.28600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386458583423, Press = -3.11772200296375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8037.8452 -8037.8452 -8106.6203 -8106.6203 266.16664 266.16664 21537.204 21537.204 715.37378 715.37378 52000 -8034.1453 -8034.1453 -8105.9197 -8105.9197 277.77462 277.77462 21577.408 21577.408 -712.93404 -712.93404 Loop time of 33.4041 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.279 hours/ns, 29.936 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.821 | 32.821 | 32.821 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12927 | 0.12927 | 0.12927 | 0.0 | 0.39 Output | 0.0001497 | 0.0001497 | 0.0001497 | 0.0 | 0.00 Modify | 0.38784 | 0.38784 | 0.38784 | 0.0 | 1.16 Other | | 0.06575 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333154.0 ave 333154 max 333154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333154 Ave neighs/atom = 166.57700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342463482874, Press = -2.67210246986524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8034.1453 -8034.1453 -8105.9197 -8105.9197 277.77462 277.77462 21577.408 21577.408 -712.93404 -712.93404 53000 -8035.626 -8035.626 -8106.4149 -8106.4149 273.96026 273.96026 21596.518 21596.518 -1930.7354 -1930.7354 Loop time of 32.8557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.127 hours/ns, 30.436 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.28 | 32.28 | 32.28 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.39 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.38272 | 0.38272 | 0.38272 | 0.0 | 1.16 Other | | 0.06524 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332674.0 ave 332674 max 332674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332674 Ave neighs/atom = 166.33700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.30999308554, Press = -1.59188581237814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8035.626 -8035.626 -8106.4149 -8106.4149 273.96026 273.96026 21596.518 21596.518 -1930.7354 -1930.7354 54000 -8033.2769 -8033.2769 -8104.603 -8104.603 276.03934 276.03934 21561.552 21561.552 400.54077 400.54077 Loop time of 32.1855 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.940 hours/ns, 31.070 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.623 | 31.623 | 31.623 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.39 Output | 0.00015293 | 0.00015293 | 0.00015293 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 1.15 Other | | 0.06477 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332482.0 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 166.24100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316235730707, Press = -2.62704725456594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8033.2769 -8033.2769 -8104.603 -8104.603 276.03934 276.03934 21561.552 21561.552 400.54077 400.54077 55000 -8032.7122 -8032.7122 -8104.7001 -8104.7001 278.60036 278.60036 21591.298 21591.298 -780.14063 -780.14063 Loop time of 32.5772 on 1 procs for 1000 steps with 2000 atoms Performance: 2.652 ns/day, 9.049 hours/ns, 30.696 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 | 32.004 | 32.004 | 32.004 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12936 | 0.12936 | 0.12936 | 0.0 | 0.40 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.3785 | 0.3785 | 0.3785 | 0.0 | 1.16 Other | | 0.06541 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332854.0 ave 332854 max 332854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332854 Ave neighs/atom = 166.42700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306386295484, Press = -1.06626129516424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8032.7122 -8032.7122 -8104.7001 -8104.7001 278.60036 278.60036 21591.298 21591.298 -780.14063 -780.14063 56000 -8035.6743 -8035.6743 -8106.7157 -8106.7157 274.93766 274.93766 21548.708 21548.708 984.06513 984.06513 Loop time of 31.8092 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.836 hours/ns, 31.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.251 | 31.251 | 31.251 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.39 Output | 0.00015339 | 0.00015339 | 0.00015339 | 0.0 | 0.00 Modify | 0.36858 | 0.36858 | 0.36858 | 0.0 | 1.16 Other | | 0.06455 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423.00 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332288.0 ave 332288 max 332288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332288 Ave neighs/atom = 166.14400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.280476979331, Press = -1.01506637670995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8035.6743 -8035.6743 -8106.7157 -8106.7157 274.93766 274.93766 21548.708 21548.708 984.06513 984.06513 57000 -8033.0205 -8033.0205 -8105.0894 -8105.0894 278.91399 278.91399 21553.322 21553.322 865.5668 865.5668 Loop time of 31.8315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.273 | 31.273 | 31.273 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.39 Output | 0.00015774 | 0.00015774 | 0.00015774 | 0.0 | 0.00 Modify | 0.36912 | 0.36912 | 0.36912 | 0.0 | 1.16 Other | | 0.06474 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333294.0 ave 333294 max 333294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333294 Ave neighs/atom = 166.64700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260363878297, Press = -2.29672582973773 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8033.0205 -8033.0205 -8105.0894 -8105.0894 278.91399 278.91399 21553.322 21553.322 865.5668 865.5668 58000 -8036.3684 -8036.3684 -8104.1233 -8104.1233 262.21825 262.21825 21554.4 21554.4 957.98297 957.98297 Loop time of 32.8921 on 1 procs for 1000 steps with 2000 atoms Performance: 2.627 ns/day, 9.137 hours/ns, 30.402 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 | 32.318 | 32.318 | 32.318 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.39 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.38099 | 0.38099 | 0.38099 | 0.0 | 1.16 Other | | 0.0655 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333094.0 ave 333094 max 333094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333094 Ave neighs/atom = 166.54700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26329068815, Press = -1.78717121880946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8036.3684 -8036.3684 -8104.1233 -8104.1233 262.21825 262.21825 21554.4 21554.4 957.98297 957.98297 59000 -8035.1333 -8035.1333 -8106.0057 -8106.0057 274.28344 274.28344 21568.562 21568.562 200.87386 200.87386 Loop time of 34.2866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.520 ns/day, 9.524 hours/ns, 29.166 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.695 | 33.695 | 33.695 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.38 Output | 0.00019858 | 0.00019858 | 0.00019858 | 0.0 | 0.00 Modify | 0.39452 | 0.39452 | 0.39452 | 0.0 | 1.15 Other | | 0.06629 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332654.0 ave 332654 max 332654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332654 Ave neighs/atom = 166.32700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256903016333, Press = -2.09226892961079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8035.1333 -8035.1333 -8106.0057 -8106.0057 274.28344 274.28344 21568.562 21568.562 200.87386 200.87386 60000 -8035.2772 -8035.2772 -8106.912 -8106.912 277.23391 277.23391 21577.129 21577.129 -977.99416 -977.99416 Loop time of 32.908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.626 ns/day, 9.141 hours/ns, 30.388 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 | 32.333 | 32.333 | 32.333 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.39 Output | 0.00015298 | 0.00015298 | 0.00015298 | 0.0 | 0.00 Modify | 0.3825 | 0.3825 | 0.3825 | 0.0 | 1.16 Other | | 0.0646 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332820.0 ave 332820 max 332820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332820 Ave neighs/atom = 166.41000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218522100211, Press = -1.66970819528757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8035.2772 -8035.2772 -8106.912 -8106.912 277.23391 277.23391 21577.129 21577.129 -977.99416 -977.99416 61000 -8031.2261 -8031.2261 -8103.6417 -8103.6417 280.25612 280.25612 21560.956 21560.956 662.19794 662.19794 Loop time of 32.3773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.994 hours/ns, 30.886 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.811 | 31.811 | 31.811 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.39 Output | 0.00014986 | 0.00014986 | 0.00014986 | 0.0 | 0.00 Modify | 0.37557 | 0.37557 | 0.37557 | 0.0 | 1.16 Other | | 0.06437 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408.00 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332266.0 ave 332266 max 332266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332266 Ave neighs/atom = 166.13300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260758476626, Press = -0.852676544179462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8031.2261 -8031.2261 -8103.6417 -8103.6417 280.25612 280.25612 21560.956 21560.956 662.19794 662.19794 62000 -8037.2199 -8037.2199 -8107.0978 -8107.0978 270.43473 270.43473 21565.087 21565.087 -794.97917 -794.97917 Loop time of 31.7805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.466 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.222 | 31.222 | 31.222 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.39 Output | 0.00015481 | 0.00015481 | 0.00015481 | 0.0 | 0.00 Modify | 0.36999 | 0.36999 | 0.36999 | 0.0 | 1.16 Other | | 0.06424 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332826.0 ave 332826 max 332826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332826 Ave neighs/atom = 166.41300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.264966225041, Press = -2.70966300011941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8037.2199 -8037.2199 -8107.0978 -8107.0978 270.43473 270.43473 21565.087 21565.087 -794.97917 -794.97917 63000 -8031.909 -8031.909 -8102.212 -8102.212 272.08006 272.08006 21608.373 21608.373 -2419.6903 -2419.6903 Loop time of 32.7521 on 1 procs for 1000 steps with 2000 atoms Performance: 2.638 ns/day, 9.098 hours/ns, 30.532 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 | 32.181 | 32.181 | 32.181 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.39 Output | 0.00015175 | 0.00015175 | 0.00015175 | 0.0 | 0.00 Modify | 0.37794 | 0.37794 | 0.37794 | 0.0 | 1.15 Other | | 0.06484 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331984.0 ave 331984 max 331984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331984 Ave neighs/atom = 165.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.79379390728, Press = -0.125325512314086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8014.0238 -8014.0238 -8094.9957 -8094.9957 313.36957 313.36957 21589.281 21589.281 930.57821 930.57821 64000 -8018.0383 -8018.0383 -8097.8959 -8097.8959 309.05692 309.05692 21595.754 21595.754 389.58863 389.58863 Loop time of 32.1546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.687 ns/day, 8.932 hours/ns, 31.100 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.594 | 31.594 | 31.594 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.39 Output | 0.00019216 | 0.00019216 | 0.00019216 | 0.0 | 0.00 Modify | 0.36937 | 0.36937 | 0.36937 | 0.0 | 1.15 Other | | 0.0652 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332052.0 ave 332052 max 332052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332052 Ave neighs/atom = 166.02600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.74506534285, Press = 0.738042740603197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8018.0383 -8018.0383 -8097.8959 -8097.8959 309.05692 309.05692 21595.754 21595.754 389.58863 389.58863 65000 -8015.3759 -8015.3759 -8095.0758 -8095.0758 308.44695 308.44695 21579.033 21579.033 989.45648 989.45648 Loop time of 31.7868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.23 | 31.23 | 31.23 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.39 Output | 0.00019281 | 0.00019281 | 0.00019281 | 0.0 | 0.00 Modify | 0.36721 | 0.36721 | 0.36721 | 0.0 | 1.16 Other | | 0.06494 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331860.0 ave 331860 max 331860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331860 Ave neighs/atom = 165.93000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.718468167485, Press = -1.1420794572583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8015.3759 -8015.3759 -8095.0758 -8095.0758 308.44695 308.44695 21579.033 21579.033 989.45648 989.45648 66000 -8013.3398 -8013.3398 -8096.4858 -8096.4858 321.78352 321.78352 21577.458 21577.458 1789.1871 1789.1871 Loop time of 31.7896 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.457 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.232 | 31.232 | 31.232 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12451 | 0.12451 | 0.12451 | 0.0 | 0.39 Output | 0.00014947 | 0.00014947 | 0.00014947 | 0.0 | 0.00 Modify | 0.36776 | 0.36776 | 0.36776 | 0.0 | 1.16 Other | | 0.06545 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332340.0 ave 332340 max 332340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332340 Ave neighs/atom = 166.17000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.667668221624, Press = -1.17546109249102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8013.3398 -8013.3398 -8096.4858 -8096.4858 321.78352 321.78352 21577.458 21577.458 1789.1871 1789.1871 67000 -8017.7361 -8017.7361 -8097.6137 -8097.6137 309.13459 309.13459 21581.884 21581.884 1820.5501 1820.5501 Loop time of 31.774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.213 | 31.213 | 31.213 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 0.39 Output | 0.00015938 | 0.00015938 | 0.00015938 | 0.0 | 0.00 Modify | 0.36996 | 0.36996 | 0.36996 | 0.0 | 1.16 Other | | 0.06543 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332382.0 ave 332382 max 332382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332382 Ave neighs/atom = 166.19100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.641603602808, Press = 0.358098663030236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8017.7361 -8017.7361 -8097.6137 -8097.6137 309.13459 309.13459 21581.884 21581.884 1820.5501 1820.5501 68000 -8014.1585 -8014.1585 -8095.4767 -8095.4767 314.7097 314.7097 21591.135 21591.135 1134.8119 1134.8119 Loop time of 32.3034 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.973 hours/ns, 30.956 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.739 | 31.739 | 31.739 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12622 | 0.12622 | 0.12622 | 0.0 | 0.39 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.37271 | 0.37271 | 0.37271 | 0.0 | 1.15 Other | | 0.0653 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332350.0 ave 332350 max 332350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332350 Ave neighs/atom = 166.17500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.623837131116, Press = 1.10136664111561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8014.1585 -8014.1585 -8095.4767 -8095.4767 314.7097 314.7097 21591.135 21591.135 1134.8119 1134.8119 69000 -8019.3367 -8019.3367 -8097.5163 -8097.5163 302.56328 302.56328 21610.535 21610.535 -1625.475 -1625.475 Loop time of 31.7836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.829 hours/ns, 31.463 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.224 | 31.224 | 31.224 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.39 Output | 0.00015797 | 0.00015797 | 0.00015797 | 0.0 | 0.00 Modify | 0.36874 | 0.36874 | 0.36874 | 0.0 | 1.16 Other | | 0.0653 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331698.0 ave 331698 max 331698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331698 Ave neighs/atom = 165.84900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.583065739147, Press = -0.194410859279769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8019.3367 -8019.3367 -8097.5163 -8097.5163 302.56328 302.56328 21610.535 21610.535 -1625.475 -1625.475 70000 -8014.7657 -8014.7657 -8097.7572 -8097.7572 321.18576 321.18576 21605.69 21605.69 -1639.0151 -1639.0151 Loop time of 31.9336 on 1 procs for 1000 steps with 2000 atoms Performance: 2.706 ns/day, 8.870 hours/ns, 31.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.371 | 31.371 | 31.371 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.39 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.37155 | 0.37155 | 0.37155 | 0.0 | 1.16 Other | | 0.06518 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331882.0 ave 331882 max 331882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331882 Ave neighs/atom = 165.94100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.571902084568, Press = 1.5004770473731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8014.7657 -8014.7657 -8097.7572 -8097.7572 321.18576 321.18576 21605.69 21605.69 -1639.0151 -1639.0151 71000 -8013.325 -8013.325 -8095.8703 -8095.8703 319.45913 319.45913 21658.37 21658.37 -3537.6897 -3537.6897 Loop time of 31.5318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.714 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.977 | 30.977 | 30.977 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.39 Output | 0.0001565 | 0.0001565 | 0.0001565 | 0.0 | 0.00 Modify | 0.36465 | 0.36465 | 0.36465 | 0.0 | 1.16 Other | | 0.06549 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331912.0 ave 331912 max 331912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331912 Ave neighs/atom = 165.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529782381004, Press = -0.88048451818037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8013.325 -8013.325 -8095.8703 -8095.8703 319.45913 319.45913 21658.37 21658.37 -3537.6897 -3537.6897 72000 -8019.2521 -8019.2521 -8098.2346 -8098.2346 305.67053 305.67053 21576.693 21576.693 -792.67781 -792.67781 Loop time of 31.6347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.611 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.076 | 31.076 | 31.076 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.39 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.36839 | 0.36839 | 0.36839 | 0.0 | 1.16 Other | | 0.06483 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330794.0 ave 330794 max 330794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330794 Ave neighs/atom = 165.39700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493365077983, Press = -1.8714969909652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8019.2521 -8019.2521 -8098.2346 -8098.2346 305.67053 305.67053 21576.693 21576.693 -792.67781 -792.67781 73000 -8012.2605 -8012.2605 -8093.7175 -8093.7175 315.2468 315.2468 21647.268 21647.268 -1177.2489 -1177.2489 Loop time of 31.8075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.835 hours/ns, 31.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.248 | 31.248 | 31.248 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.39 Output | 0.00015541 | 0.00015541 | 0.00015541 | 0.0 | 0.00 Modify | 0.36911 | 0.36911 | 0.36911 | 0.0 | 1.16 Other | | 0.06562 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332298.0 ave 332298 max 332298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332298 Ave neighs/atom = 166.14900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462342699899, Press = 0.597878919865181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8012.2605 -8012.2605 -8093.7175 -8093.7175 315.2468 315.2468 21647.268 21647.268 -1177.2489 -1177.2489 74000 -8014.127 -8014.127 -8094.1239 -8094.1239 309.59619 309.59619 21617.354 21617.354 -559.08626 -559.08626 Loop time of 32.4538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.662 ns/day, 9.015 hours/ns, 30.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.886 | 31.886 | 31.886 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.39 Output | 0.0001613 | 0.0001613 | 0.0001613 | 0.0 | 0.00 Modify | 0.37524 | 0.37524 | 0.37524 | 0.0 | 1.16 Other | | 0.0655 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418.00 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331106.0 ave 331106 max 331106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331106 Ave neighs/atom = 165.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452964494515, Press = -0.166099098508059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8014.127 -8014.127 -8094.1239 -8094.1239 309.59619 309.59619 21617.354 21617.354 -559.08626 -559.08626 75000 -8016.5334 -8016.5334 -8095.2423 -8095.2423 304.61175 304.61175 21601.576 21601.576 -38.970374 -38.970374 Loop time of 32.5226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.034 hours/ns, 30.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.955 | 31.955 | 31.955 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.39 Output | 0.0001572 | 0.0001572 | 0.0001572 | 0.0 | 0.00 Modify | 0.37509 | 0.37509 | 0.37509 | 0.0 | 1.15 Other | | 0.06598 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331626.0 ave 331626 max 331626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331626 Ave neighs/atom = 165.81300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49423112327, Press = -0.385859906701932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8016.5334 -8016.5334 -8095.2423 -8095.2423 304.61175 304.61175 21601.576 21601.576 -38.970374 -38.970374 76000 -8008.9861 -8008.9861 -8092.1259 -8092.1259 321.75955 321.75955 21624.746 21624.746 843.53731 843.53731 Loop time of 32.3842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.816 | 31.816 | 31.816 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.39 Output | 0.00016573 | 0.00016573 | 0.00016573 | 0.0 | 0.00 Modify | 0.37574 | 0.37574 | 0.37574 | 0.0 | 1.16 Other | | 0.06549 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331950.0 ave 331950 max 331950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331950 Ave neighs/atom = 165.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50310187744, Press = -1.50919762945815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8008.9861 -8008.9861 -8092.1259 -8092.1259 321.75955 321.75955 21624.746 21624.746 843.53731 843.53731 77000 -8011.8198 -8011.8198 -8093.8904 -8093.8904 317.62186 317.62186 21611.54 21611.54 473.45502 473.45502 Loop time of 32.7841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.107 hours/ns, 30.503 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 | 32.208 | 32.208 | 32.208 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.39 Output | 0.00015505 | 0.00015505 | 0.00015505 | 0.0 | 0.00 Modify | 0.38138 | 0.38138 | 0.38138 | 0.0 | 1.16 Other | | 0.06638 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331330.0 ave 331330 max 331330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331330 Ave neighs/atom = 165.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.514111377812, Press = -0.469284787607025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8011.8198 -8011.8198 -8093.8904 -8093.8904 317.62186 317.62186 21611.54 21611.54 473.45502 473.45502 78000 -8015.5139 -8015.5139 -8095.7622 -8095.7622 310.56906 310.56906 21540.591 21540.591 4102.9143 4102.9143 Loop time of 32.6991 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.083 hours/ns, 30.582 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.128 | 32.128 | 32.128 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12633 | 0.12633 | 0.12633 | 0.0 | 0.39 Output | 0.00024658 | 0.00024658 | 0.00024658 | 0.0 | 0.00 Modify | 0.37888 | 0.37888 | 0.37888 | 0.0 | 1.16 Other | | 0.06573 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331626.0 ave 331626 max 331626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331626 Ave neighs/atom = 165.81300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503437589385, Press = 0.395964431601458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8015.5139 -8015.5139 -8095.7622 -8095.7622 310.56906 310.56906 21540.591 21540.591 4102.9143 4102.9143 79000 -8015.3771 -8015.3771 -8095.8012 -8095.8012 311.24982 311.24982 21640.814 21640.814 -2685.2602 -2685.2602 Loop time of 32.9564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.343 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 | 32.38 | 32.38 | 32.38 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.39 Output | 0.00019396 | 0.00019396 | 0.00019396 | 0.0 | 0.00 Modify | 0.38165 | 0.38165 | 0.38165 | 0.0 | 1.16 Other | | 0.06675 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332762.0 ave 332762 max 332762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332762 Ave neighs/atom = 166.38100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489037141418, Press = 0.496495392939558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8015.3771 -8015.3771 -8095.8012 -8095.8012 311.24982 311.24982 21640.814 21640.814 -2685.2602 -2685.2602 80000 -8011.3141 -8011.3141 -8096.1434 -8096.1434 328.29811 328.29811 21575.43 21575.43 875.00855 875.00855 Loop time of 32.0467 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.204 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.484 | 31.484 | 31.484 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12487 | 0.12487 | 0.12487 | 0.0 | 0.39 Output | 0.00015397 | 0.00015397 | 0.00015397 | 0.0 | 0.00 Modify | 0.37209 | 0.37209 | 0.37209 | 0.0 | 1.16 Other | | 0.06595 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331380.0 ave 331380 max 331380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331380 Ave neighs/atom = 165.69000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478922686962, Press = 0.61851342060737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8011.3141 -8011.3141 -8096.1434 -8096.1434 328.29811 328.29811 21575.43 21575.43 875.00855 875.00855 81000 -8014.6728 -8014.6728 -8094.5771 -8094.5771 309.23784 309.23784 21586.312 21586.312 1840.1592 1840.1592 Loop time of 31.6316 on 1 procs for 1000 steps with 2000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.07 | 31.07 | 31.07 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 0.40 Output | 0.00015282 | 0.00015282 | 0.00015282 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 1.17 Other | | 0.06618 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332372.0 ave 332372 max 332372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332372 Ave neighs/atom = 166.18600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484839516115, Press = -0.171209192666314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8014.6728 -8014.6728 -8094.5771 -8094.5771 309.23784 309.23784 21586.312 21586.312 1840.1592 1840.1592 82000 -8016.3705 -8016.3705 -8096.4577 -8096.4577 309.94556 309.94556 21616.739 21616.739 -1348.0373 -1348.0373 Loop time of 31.8973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.709 ns/day, 8.860 hours/ns, 31.351 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.336 | 31.336 | 31.336 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12538 | 0.12538 | 0.12538 | 0.0 | 0.39 Output | 0.0004557 | 0.0004557 | 0.0004557 | 0.0 | 0.00 Modify | 0.37042 | 0.37042 | 0.37042 | 0.0 | 1.16 Other | | 0.06522 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332310.0 ave 332310 max 332310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332310 Ave neighs/atom = 166.15500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518632090513, Press = 1.00777889003016 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8016.3705 -8016.3705 -8096.4577 -8096.4577 309.94556 309.94556 21616.739 21616.739 -1348.0373 -1348.0373 83000 -8013.853 -8013.853 -8096.7666 -8096.7666 320.88441 320.88441 21593.5 21593.5 -265.435 -265.435 Loop time of 31.4704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.742 hours/ns, 31.776 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.916 | 30.916 | 30.916 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.40 Output | 0.00015787 | 0.00015787 | 0.00015787 | 0.0 | 0.00 Modify | 0.36501 | 0.36501 | 0.36501 | 0.0 | 1.16 Other | | 0.0653 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331504.0 ave 331504 max 331504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331504 Ave neighs/atom = 165.75200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.511905329756, Press = -1.03809424330523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8013.853 -8013.853 -8096.7666 -8096.7666 320.88441 320.88441 21593.5 21593.5 -265.435 -265.435 84000 -8013.7501 -8013.7501 -8095.9524 -8095.9524 318.13155 318.13155 21599.951 21599.951 374.36793 374.36793 Loop time of 32.4654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.018 hours/ns, 30.802 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.898 | 31.898 | 31.898 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 0.39 Output | 0.00023776 | 0.00023776 | 0.00023776 | 0.0 | 0.00 Modify | 0.37564 | 0.37564 | 0.37564 | 0.0 | 1.16 Other | | 0.06533 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331876.0 ave 331876 max 331876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331876 Ave neighs/atom = 165.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.521257703913, Press = -0.0085148446231387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8013.7501 -8013.7501 -8095.9524 -8095.9524 318.13155 318.13155 21599.951 21599.951 374.36793 374.36793 85000 -8016.1983 -8016.1983 -8095.7212 -8095.7212 307.76182 307.76182 21633.128 21633.128 -1084.4537 -1084.4537 Loop time of 32.1907 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.942 hours/ns, 31.065 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.625 | 31.625 | 31.625 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.40 Output | 0.00015713 | 0.00015713 | 0.00015713 | 0.0 | 0.00 Modify | 0.37318 | 0.37318 | 0.37318 | 0.0 | 1.16 Other | | 0.0654 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331830.0 ave 331830 max 331830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331830 Ave neighs/atom = 165.91500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.534135155913, Press = 0.0887266504718699 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8016.1983 -8016.1983 -8095.7212 -8095.7212 307.76182 307.76182 21633.128 21633.128 -1084.4537 -1084.4537 86000 -8012.0195 -8012.0195 -8096.3136 -8096.3136 326.22707 326.22707 21608.149 21608.149 192.70779 192.70779 Loop time of 32.6507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.070 hours/ns, 30.627 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 | 32.076 | 32.076 | 32.076 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.39 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.38001 | 0.38001 | 0.38001 | 0.0 | 1.16 Other | | 0.06595 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331198.0 ave 331198 max 331198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331198 Ave neighs/atom = 165.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.537700680387, Press = -0.432039612973922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8012.0195 -8012.0195 -8096.3136 -8096.3136 326.22707 326.22707 21608.149 21608.149 192.70779 192.70779 87000 -8010.5649 -8010.5649 -8093.3746 -8093.3746 320.48193 320.48193 21621.474 21621.474 -266.40375 -266.40375 Loop time of 32.1397 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.114 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.573 | 31.573 | 31.573 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.39 Output | 0.00018754 | 0.00018754 | 0.00018754 | 0.0 | 0.00 Modify | 0.37382 | 0.37382 | 0.37382 | 0.0 | 1.16 Other | | 0.0661 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331692.0 ave 331692 max 331692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331692 Ave neighs/atom = 165.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.537851404442, Press = 1.06246872491178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8010.5649 -8010.5649 -8093.3746 -8093.3746 320.48193 320.48193 21621.474 21621.474 -266.40375 -266.40375 88000 -8015.2718 -8015.2718 -8095.6301 -8095.6301 310.99517 310.99517 21609.947 21609.947 -1565.116 -1565.116 Loop time of 31.3044 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.696 hours/ns, 31.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.75 | 30.75 | 30.75 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.39 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.36496 | 0.36496 | 0.36496 | 0.0 | 1.17 Other | | 0.0661 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331800.0 ave 331800 max 331800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331800 Ave neighs/atom = 165.90000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568325433097, Press = 0.707660293572036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8015.2718 -8015.2718 -8095.6301 -8095.6301 310.99517 310.99517 21609.947 21609.947 -1565.116 -1565.116 89000 -8013.8792 -8013.8792 -8094.2756 -8094.2756 311.14225 311.14225 21608.935 21608.935 -48.249087 -48.249087 Loop time of 31.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.850 hours/ns, 31.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.298 | 31.298 | 31.298 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.39 Output | 0.00015381 | 0.00015381 | 0.00015381 | 0.0 | 0.00 Modify | 0.37134 | 0.37134 | 0.37134 | 0.0 | 1.17 Other | | 0.06558 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331710.0 ave 331710 max 331710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331710 Ave neighs/atom = 165.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.565824291467, Press = -1.13116304374076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8013.8792 -8013.8792 -8094.2756 -8094.2756 311.14225 311.14225 21608.935 21608.935 -48.249087 -48.249087 90000 -8014.9577 -8014.9577 -8096.0984 -8096.0984 314.02302 314.02302 21596.956 21596.956 327.24779 327.24779 Loop time of 32.2862 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.973 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.718 | 31.718 | 31.718 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.39 Output | 0.00015132 | 0.00015132 | 0.00015132 | 0.0 | 0.00 Modify | 0.37581 | 0.37581 | 0.37581 | 0.0 | 1.16 Other | | 0.0654 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331710.0 ave 331710 max 331710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331710 Ave neighs/atom = 165.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.531011766011, Press = -0.302258814318872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8014.9577 -8014.9577 -8096.0984 -8096.0984 314.02302 314.02302 21596.956 21596.956 327.24779 327.24779 91000 -8013.4736 -8013.4736 -8092.5934 -8092.5934 306.20166 306.20166 21571.298 21571.298 2970.5495 2970.5495 Loop time of 31.6007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.043 | 31.043 | 31.043 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12436 | 0.12436 | 0.12436 | 0.0 | 0.39 Output | 0.00019879 | 0.00019879 | 0.00019879 | 0.0 | 0.00 Modify | 0.36747 | 0.36747 | 0.36747 | 0.0 | 1.16 Other | | 0.06587 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332268.0 ave 332268 max 332268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332268 Ave neighs/atom = 166.13400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52946111317, Press = -0.271909801780981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8013.4736 -8013.4736 -8092.5934 -8092.5934 306.20166 306.20166 21571.298 21571.298 2970.5495 2970.5495 92000 -8014.3187 -8014.3187 -8094.1018 -8094.1018 308.76876 308.76876 21593.672 21593.672 1613.1531 1613.1531 Loop time of 31.3012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.695 hours/ns, 31.948 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.749 | 30.749 | 30.749 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.39 Output | 0.00015278 | 0.00015278 | 0.00015278 | 0.0 | 0.00 Modify | 0.36373 | 0.36373 | 0.36373 | 0.0 | 1.16 Other | | 0.06531 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332386.0 ave 332386 max 332386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332386 Ave neighs/atom = 166.19300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504729536798, Press = 0.0368969048074594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8014.3187 -8014.3187 -8094.1018 -8094.1018 308.76876 308.76876 21593.672 21593.672 1613.1531 1613.1531 93000 -8014.5581 -8014.5581 -8093.4391 -8093.4391 305.27762 305.27762 21657.907 21657.907 -2739.3928 -2739.3928 Loop time of 31.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.857 hours/ns, 31.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.323 | 31.323 | 31.323 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 0.40 Output | 0.00015542 | 0.00015542 | 0.00015542 | 0.0 | 0.00 Modify | 0.36936 | 0.36936 | 0.36936 | 0.0 | 1.16 Other | | 0.06525 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331926.0 ave 331926 max 331926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331926 Ave neighs/atom = 165.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.496164534515, Press = 1.1575718849961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8014.5581 -8014.5581 -8093.4391 -8093.4391 305.27762 305.27762 21657.907 21657.907 -2739.3928 -2739.3928 94000 -8014.0129 -8014.0129 -8094.2745 -8094.2745 310.62053 310.62053 21610.577 21610.577 174.8023 174.8023 Loop time of 31.244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.006 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.691 | 30.691 | 30.691 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 0.40 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.36234 | 0.36234 | 0.36234 | 0.0 | 1.16 Other | | 0.06513 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331200.0 ave 331200 max 331200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331200 Ave neighs/atom = 165.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.513766875727, Press = 0.103668845578962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8014.0129 -8014.0129 -8094.2745 -8094.2745 310.62053 310.62053 21610.577 21610.577 174.8023 174.8023 95000 -8011.9922 -8011.9922 -8095.3651 -8095.3651 322.66171 322.66171 21592.95 21592.95 775.30839 775.30839 Loop time of 32.5839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.652 ns/day, 9.051 hours/ns, 30.690 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 | 32.011 | 32.011 | 32.011 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.39 Output | 0.0002003 | 0.0002003 | 0.0002003 | 0.0 | 0.00 Modify | 0.37958 | 0.37958 | 0.37958 | 0.0 | 1.16 Other | | 0.0661 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331890.0 ave 331890 max 331890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331890 Ave neighs/atom = 165.94500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.514245127614, Press = 0.777862420587424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8011.9922 -8011.9922 -8095.3651 -8095.3651 322.66171 322.66171 21592.95 21592.95 775.30839 775.30839 96000 -8017.2712 -8017.2712 -8095.7083 -8095.7083 303.5596 303.5596 21579.681 21579.681 1462.3048 1462.3048 Loop time of 31.7165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.810 hours/ns, 31.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.156 | 31.156 | 31.156 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12569 | 0.12569 | 0.12569 | 0.0 | 0.40 Output | 0.00015555 | 0.00015555 | 0.00015555 | 0.0 | 0.00 Modify | 0.36907 | 0.36907 | 0.36907 | 0.0 | 1.16 Other | | 0.06605 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331928.0 ave 331928 max 331928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331928 Ave neighs/atom = 165.96400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.495519465189, Press = -0.251956170729599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8017.2712 -8017.2712 -8095.7083 -8095.7083 303.5596 303.5596 21579.681 21579.681 1462.3048 1462.3048 97000 -8014.3755 -8014.3755 -8095.5717 -8095.5717 314.23796 314.23796 21591.438 21591.438 1063.0922 1063.0922 Loop time of 31.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.706 ns/day, 8.870 hours/ns, 31.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.366 | 31.366 | 31.366 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.40 Output | 0.00019311 | 0.00019311 | 0.00019311 | 0.0 | 0.00 Modify | 0.37297 | 0.37297 | 0.37297 | 0.0 | 1.17 Other | | 0.06625 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332394.0 ave 332394 max 332394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332394 Ave neighs/atom = 166.19700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490962016782, Press = 0.413938716787382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8014.3755 -8014.3755 -8095.5717 -8095.5717 314.23796 314.23796 21591.438 21591.438 1063.0922 1063.0922 98000 -8015.0428 -8015.0428 -8095.6779 -8095.6779 312.06599 312.06599 21627.782 21627.782 -1844.0067 -1844.0067 Loop time of 31.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.281 | 31.281 | 31.281 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.40 Output | 0.00015326 | 0.00015326 | 0.00015326 | 0.0 | 0.00 Modify | 0.36919 | 0.36919 | 0.36919 | 0.0 | 1.16 Other | | 0.06643 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331972.0 ave 331972 max 331972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331972 Ave neighs/atom = 165.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506465914327, Press = 0.565863602852194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8015.0428 -8015.0428 -8095.6779 -8095.6779 312.06599 312.06599 21627.782 21627.782 -1844.0067 -1844.0067 99000 -8015.637 -8015.637 -8095.9471 -8095.9471 310.80821 310.80821 21562.332 21562.332 2719.5428 2719.5428 Loop time of 30.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.287 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.423 | 30.423 | 30.423 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.39 Output | 0.00015894 | 0.00015894 | 0.00015894 | 0.0 | 0.00 Modify | 0.36125 | 0.36125 | 0.36125 | 0.0 | 1.17 Other | | 0.06573 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331336.0 ave 331336 max 331336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331336 Ave neighs/atom = 165.66800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.525982288388, Press = 0.836220775737011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8015.637 -8015.637 -8095.9471 -8095.9471 310.80821 310.80821 21562.332 21562.332 2719.5428 2719.5428 100000 -8011.6276 -8011.6276 -8094.9158 -8094.9158 322.33396 322.33396 21631.838 21631.838 -999.1261 -999.1261 Loop time of 31.7133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.809 hours/ns, 31.532 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.153 | 31.153 | 31.153 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.39 Output | 0.00020369 | 0.00020369 | 0.00020369 | 0.0 | 0.00 Modify | 0.36918 | 0.36918 | 0.36918 | 0.0 | 1.16 Other | | 0.0656 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332328.0 ave 332328 max 332328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332328 Ave neighs/atom = 166.16400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539809771462, Press = 0.206108149296011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8011.6276 -8011.6276 -8094.9158 -8094.9158 322.33396 322.33396 21631.838 21631.838 -999.1261 -999.1261 101000 -8015.7934 -8015.7934 -8097.2054 -8097.2054 315.07259 315.07259 21555.334 21555.334 2199.6344 2199.6344 Loop time of 32.7406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.639 ns/day, 9.095 hours/ns, 30.543 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 | 32.167 | 32.167 | 32.167 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.39 Output | 0.00015642 | 0.00015642 | 0.00015642 | 0.0 | 0.00 Modify | 0.38104 | 0.38104 | 0.38104 | 0.0 | 1.16 Other | | 0.06554 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331502.0 ave 331502 max 331502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331502 Ave neighs/atom = 165.75100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55667755641, Press = -0.36981489449871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8015.7934 -8015.7934 -8097.2054 -8097.2054 315.07259 315.07259 21555.334 21555.334 2199.6344 2199.6344 102000 -8016.8649 -8016.8649 -8096.282 -8096.282 307.35224 307.35224 21616.369 21616.369 -646.48133 -646.48133 Loop time of 32.684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.079 hours/ns, 30.596 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 | 32.113 | 32.113 | 32.113 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.39 Output | 0.00020221 | 0.00020221 | 0.00020221 | 0.0 | 0.00 Modify | 0.37808 | 0.37808 | 0.37808 | 0.0 | 1.16 Other | | 0.06583 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332474.0 ave 332474 max 332474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332474 Ave neighs/atom = 166.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.551572848155, Press = 0.337704171663274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8016.8649 -8016.8649 -8096.282 -8096.282 307.35224 307.35224 21616.369 21616.369 -646.48133 -646.48133 103000 -8013.7956 -8013.7956 -8096.7275 -8096.7275 320.95487 320.95487 21582.673 21582.673 1431.5025 1431.5025 Loop time of 31.721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.16 | 31.16 | 31.16 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.39 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.37047 | 0.37047 | 0.37047 | 0.0 | 1.17 Other | | 0.06545 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423.00 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331746.0 ave 331746 max 331746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331746 Ave neighs/atom = 165.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.54315535897, Press = -0.161483662290782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8013.7956 -8013.7956 -8096.7275 -8096.7275 320.95487 320.95487 21582.673 21582.673 1431.5025 1431.5025 104000 -8015.9703 -8015.9703 -8095.0468 -8095.0468 306.03402 306.03402 21618.439 21618.439 143.68599 143.68599 Loop time of 31.8005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.833 hours/ns, 31.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.241 | 31.241 | 31.241 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.40 Output | 0.00019505 | 0.00019505 | 0.00019505 | 0.0 | 0.00 Modify | 0.36844 | 0.36844 | 0.36844 | 0.0 | 1.16 Other | | 0.06503 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332048.0 ave 332048 max 332048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332048 Ave neighs/atom = 166.02400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.542145110928, Press = -0.131516260556517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8015.9703 -8015.9703 -8095.0468 -8095.0468 306.03402 306.03402 21618.439 21618.439 143.68599 143.68599 105000 -8013.3379 -8013.3379 -8093.014 -8093.014 308.35472 308.35472 21602.762 21602.762 261.26521 261.26521 Loop time of 31.6056 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.640 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.048 | 31.048 | 31.048 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12559 | 0.12559 | 0.12559 | 0.0 | 0.40 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.36637 | 0.36637 | 0.36637 | 0.0 | 1.16 Other | | 0.06596 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331440.0 ave 331440 max 331440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331440 Ave neighs/atom = 165.72000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.547617903278, Press = -0.843304717634318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8013.3379 -8013.3379 -8093.014 -8093.014 308.35472 308.35472 21602.762 21602.762 261.26521 261.26521 106000 -8013.606 -8013.606 -8095.5922 -8095.5922 317.29508 317.29508 21603.851 21603.851 1225.7752 1225.7752 Loop time of 32.7764 on 1 procs for 1000 steps with 2000 atoms Performance: 2.636 ns/day, 9.105 hours/ns, 30.510 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 | 32.2 | 32.2 | 32.2 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.39 Output | 0.00015476 | 0.00015476 | 0.00015476 | 0.0 | 0.00 Modify | 0.38176 | 0.38176 | 0.38176 | 0.0 | 1.16 Other | | 0.06582 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331960.0 ave 331960 max 331960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331960 Ave neighs/atom = 165.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539051226114, Press = 0.113579330702831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8013.606 -8013.606 -8095.5922 -8095.5922 317.29508 317.29508 21603.851 21603.851 1225.7752 1225.7752 107000 -8013.6348 -8013.6348 -8095.4942 -8095.4942 316.8045 316.8045 21582.456 21582.456 1531.6631 1531.6631 Loop time of 31.8462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.846 hours/ns, 31.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.282 | 31.282 | 31.282 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.40 Output | 0.00020612 | 0.00020612 | 0.00020612 | 0.0 | 0.00 Modify | 0.3724 | 0.3724 | 0.3724 | 0.0 | 1.17 Other | | 0.06572 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331714.0 ave 331714 max 331714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331714 Ave neighs/atom = 165.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.563358926053, Press = 0.439407099291207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8013.6348 -8013.6348 -8095.4942 -8095.4942 316.8045 316.8045 21582.456 21582.456 1531.6631 1531.6631 108000 -8013.0411 -8013.0411 -8094.1422 -8094.1422 313.86944 313.86944 21635.304 21635.304 -2277.7279 -2277.7279 Loop time of 31.8647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.851 hours/ns, 31.383 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.308 | 31.308 | 31.308 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 0.39 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.36675 | 0.36675 | 0.36675 | 0.0 | 1.15 Other | | 0.06555 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331930.0 ave 331930 max 331930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331930 Ave neighs/atom = 165.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.567738910691, Press = -0.314250585806182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8013.0411 -8013.0411 -8094.1422 -8094.1422 313.86944 313.86944 21635.304 21635.304 -2277.7279 -2277.7279 109000 -8017.6218 -8017.6218 -8099.1261 -8099.1261 315.43027 315.43027 21594.33 21594.33 344.32664 344.32664 Loop time of 32.0972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.916 hours/ns, 31.155 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.534 | 31.534 | 31.534 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.39 Output | 0.00015773 | 0.00015773 | 0.00015773 | 0.0 | 0.00 Modify | 0.37217 | 0.37217 | 0.37217 | 0.0 | 1.16 Other | | 0.06517 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331268.0 ave 331268 max 331268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331268 Ave neighs/atom = 165.63400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.561451910823, Press = -0.184452233222054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8017.6218 -8017.6218 -8099.1261 -8099.1261 315.43027 315.43027 21594.33 21594.33 344.32664 344.32664 110000 -8014.8089 -8014.8089 -8097.7607 -8097.7607 321.03215 321.03215 21608.406 21608.406 -630.59532 -630.59532 Loop time of 32.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.636 ns/day, 9.105 hours/ns, 30.508 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 | 32.205 | 32.205 | 32.205 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.39 Output | 0.00015574 | 0.00015574 | 0.00015574 | 0.0 | 0.00 Modify | 0.38083 | 0.38083 | 0.38083 | 0.0 | 1.16 Other | | 0.06603 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331990.0 ave 331990 max 331990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331990 Ave neighs/atom = 165.99500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530079792163, Press = 0.255131581630158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8014.8089 -8014.8089 -8097.7607 -8097.7607 321.03215 321.03215 21608.406 21608.406 -630.59532 -630.59532 111000 -8013.6518 -8013.6518 -8096.0405 -8096.0405 318.85266 318.85266 21690.862 21690.862 -4952.1522 -4952.1522 Loop time of 32.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.631 ns/day, 9.121 hours/ns, 30.454 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 | 32.261 | 32.261 | 32.261 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.39 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 1.16 Other | | 0.06642 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331548.0 ave 331548 max 331548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331548 Ave neighs/atom = 165.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524718984896, Press = -0.41206365632128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8013.6518 -8013.6518 -8096.0405 -8096.0405 318.85266 318.85266 21690.862 21690.862 -4952.1522 -4952.1522 112000 -8012.2183 -8012.2183 -8093.8923 -8093.8923 316.08706 316.08706 21589.931 21589.931 81.414561 81.414561 Loop time of 32.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.644 ns/day, 9.078 hours/ns, 30.599 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 | 32.106 | 32.106 | 32.106 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.39 Output | 0.00015123 | 0.00015123 | 0.00015123 | 0.0 | 0.00 Modify | 0.38032 | 0.38032 | 0.38032 | 0.0 | 1.16 Other | | 0.06586 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330416.0 ave 330416 max 330416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330416 Ave neighs/atom = 165.20800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524296342525, Press = -0.390145624603181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8012.2183 -8012.2183 -8093.8923 -8093.8923 316.08706 316.08706 21589.931 21589.931 81.414561 81.414561 113000 -8012.8699 -8012.8699 -8095.105 -8095.105 318.25813 318.25813 21647.702 21647.702 -1632.2429 -1632.2429 Loop time of 32.9737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.159 hours/ns, 30.327 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 | 32.401 | 32.401 | 32.401 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12752 | 0.12752 | 0.12752 | 0.0 | 0.39 Output | 0.00019304 | 0.00019304 | 0.00019304 | 0.0 | 0.00 Modify | 0.37951 | 0.37951 | 0.37951 | 0.0 | 1.15 Other | | 0.06525 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331768.0 ave 331768 max 331768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331768 Ave neighs/atom = 165.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.513984816692, Press = -0.177689028921413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8012.8699 -8012.8699 -8095.105 -8095.105 318.25813 318.25813 21647.702 21647.702 -1632.2429 -1632.2429 114000 -8016.9186 -8016.9186 -8095.6445 -8095.6445 304.67707 304.67707 21613.159 21613.159 -157.01633 -157.01633 Loop time of 33.043 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.179 hours/ns, 30.264 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 | 32.462 | 32.462 | 32.462 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.39 Output | 0.00015379 | 0.00015379 | 0.00015379 | 0.0 | 0.00 Modify | 0.38528 | 0.38528 | 0.38528 | 0.0 | 1.17 Other | | 0.06616 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331050.0 ave 331050 max 331050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331050 Ave neighs/atom = 165.52500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.495897478843, Press = 0.261104743648456 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8016.9186 -8016.9186 -8095.6445 -8095.6445 304.67707 304.67707 21613.159 21613.159 -157.01633 -157.01633 115000 -8013.3852 -8013.3852 -8093.0011 -8093.0011 308.12177 308.12177 21609.818 21609.818 731.8245 731.8245 Loop time of 32.2592 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.961 hours/ns, 30.999 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.691 | 31.691 | 31.691 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12626 | 0.12626 | 0.12626 | 0.0 | 0.39 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.37528 | 0.37528 | 0.37528 | 0.0 | 1.16 Other | | 0.06631 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331616.0 ave 331616 max 331616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331616 Ave neighs/atom = 165.80800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465493728135, Press = -1.43940507532671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8013.3852 -8013.3852 -8093.0011 -8093.0011 308.12177 308.12177 21609.818 21609.818 731.8245 731.8245 116000 -8017.1771 -8017.1771 -8097.5438 -8097.5438 311.02729 311.02729 21592.526 21592.526 796.60954 796.60954 Loop time of 32.5205 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.033 hours/ns, 30.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.952 | 31.952 | 31.952 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 0.39 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.37471 | 0.37471 | 0.37471 | 0.0 | 1.15 Other | | 0.06631 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331950.0 ave 331950 max 331950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331950 Ave neighs/atom = 165.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450021698894, Press = -0.27043401143667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8017.1771 -8017.1771 -8097.5438 -8097.5438 311.02729 311.02729 21592.526 21592.526 796.60954 796.60954 117000 -8013.7094 -8013.7094 -8091.617 -8091.617 301.51069 301.51069 21615.694 21615.694 448.77383 448.77383 Loop time of 32.2019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.054 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.633 | 31.633 | 31.633 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.39 Output | 0.0002029 | 0.0002029 | 0.0002029 | 0.0 | 0.00 Modify | 0.37622 | 0.37622 | 0.37622 | 0.0 | 1.17 Other | | 0.06581 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332240.0 ave 332240 max 332240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332240 Ave neighs/atom = 166.12000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453689746248, Press = 0.0670637703482529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8013.7094 -8013.7094 -8091.617 -8091.617 301.51069 301.51069 21615.694 21615.694 448.77383 448.77383 118000 -8016.0395 -8016.0395 -8096.7954 -8096.7954 312.53379 312.53379 21620.968 21620.968 401.63911 401.63911 Loop time of 33.2163 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.227 hours/ns, 30.106 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 | 32.637 | 32.637 | 32.637 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12794 | 0.12794 | 0.12794 | 0.0 | 0.39 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.38469 | 0.38469 | 0.38469 | 0.0 | 1.16 Other | | 0.06601 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331578.0 ave 331578 max 331578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331578 Ave neighs/atom = 165.78900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45107841804, Press = 0.331701611891219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8016.0395 -8016.0395 -8096.7954 -8096.7954 312.53379 312.53379 21620.968 21620.968 401.63911 401.63911 119000 -8010.6661 -8010.6661 -8094.0259 -8094.0259 322.611 322.611 21589.066 21589.066 904.5533 904.5533 Loop time of 31.8617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.850 hours/ns, 31.386 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.301 | 31.301 | 31.301 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.39 Output | 0.00015619 | 0.00015619 | 0.00015619 | 0.0 | 0.00 Modify | 0.37097 | 0.37097 | 0.37097 | 0.0 | 1.16 Other | | 0.06547 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331650.0 ave 331650 max 331650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331650 Ave neighs/atom = 165.82500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.46698026157, Press = -0.179520406935201 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8010.6661 -8010.6661 -8094.0259 -8094.0259 322.611 322.611 21589.066 21589.066 904.5533 904.5533 120000 -8013.5478 -8013.5478 -8093.4562 -8093.4562 309.25376 309.25376 21623.153 21623.153 -230.70981 -230.70981 Loop time of 32.1045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.691 ns/day, 8.918 hours/ns, 31.148 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.537 | 31.537 | 31.537 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.39 Output | 0.0001585 | 0.0001585 | 0.0001585 | 0.0 | 0.00 Modify | 0.37482 | 0.37482 | 0.37482 | 0.0 | 1.17 Other | | 0.06609 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331932.0 ave 331932 max 331932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331932 Ave neighs/atom = 165.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.463914908674, Press = -0.49064531745733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8013.5478 -8013.5478 -8093.4562 -8093.4562 309.25376 309.25376 21623.153 21623.153 -230.70981 -230.70981 121000 -8013.4746 -8013.4746 -8095.4856 -8095.4856 317.39138 317.39138 21577.602 21577.602 1765.4038 1765.4038 Loop time of 32.6933 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.081 hours/ns, 30.587 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.107 | 32.107 | 32.107 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 0.39 Output | 0.00015142 | 0.00015142 | 0.00015142 | 0.0 | 0.00 Modify | 0.38987 | 0.38987 | 0.38987 | 0.0 | 1.19 Other | | 0.06682 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331312.0 ave 331312 max 331312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331312 Ave neighs/atom = 165.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460625357349, Press = -0.0727949759962726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8013.4746 -8013.4746 -8095.4856 -8095.4856 317.39138 317.39138 21577.602 21577.602 1765.4038 1765.4038 122000 -8015.9402 -8015.9402 -8095.9965 -8095.9965 309.82625 309.82625 21636.526 21636.526 -1822.1874 -1822.1874 Loop time of 32.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.071 hours/ns, 30.624 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 | 32.08 | 32.08 | 32.08 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.39 Output | 0.00015746 | 0.00015746 | 0.00015746 | 0.0 | 0.00 Modify | 0.38015 | 0.38015 | 0.38015 | 0.0 | 1.16 Other | | 0.0667 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332096.0 ave 332096 max 332096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332096 Ave neighs/atom = 166.04800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462447182382, Press = 0.636375271454108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8015.9402 -8015.9402 -8095.9965 -8095.9965 309.82625 309.82625 21636.526 21636.526 -1822.1874 -1822.1874 123000 -8009.5553 -8009.5553 -8092.1657 -8092.1657 319.71087 319.71087 21627.479 21627.479 -555.36844 -555.36844 Loop time of 32.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.715 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.983 | 31.983 | 31.983 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 0.39 Output | 0.00018662 | 0.00018662 | 0.00018662 | 0.0 | 0.00 Modify | 0.38128 | 0.38128 | 0.38128 | 0.0 | 1.17 Other | | 0.06587 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331492.0 ave 331492 max 331492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331492 Ave neighs/atom = 165.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480794978472, Press = -0.0460541247462962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8009.5553 -8009.5553 -8092.1657 -8092.1657 319.71087 319.71087 21627.479 21627.479 -555.36844 -555.36844 124000 -8013.9991 -8013.9991 -8096.4333 -8096.4333 319.0287 319.0287 21681.609 21681.609 -3901.1585 -3901.1585 Loop time of 32.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.942 hours/ns, 31.064 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.625 | 31.625 | 31.625 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.39 Output | 0.0001571 | 0.0001571 | 0.0001571 | 0.0 | 0.00 Modify | 0.37304 | 0.37304 | 0.37304 | 0.0 | 1.16 Other | | 0.06608 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331392.0 ave 331392 max 331392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331392 Ave neighs/atom = 165.69600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468729721586, Press = -0.433652557795827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8013.9991 -8013.9991 -8096.4333 -8096.4333 319.0287 319.0287 21681.609 21681.609 -3901.1585 -3901.1585 125000 -8018.6206 -8018.6206 -8097.2445 -8097.2445 304.28264 304.28264 21599.167 21599.167 -20.27977 -20.27977 Loop time of 32.7185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.641 ns/day, 9.088 hours/ns, 30.564 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 | 32.148 | 32.148 | 32.148 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.39 Output | 0.00015607 | 0.00015607 | 0.00015607 | 0.0 | 0.00 Modify | 0.3784 | 0.3784 | 0.3784 | 0.0 | 1.16 Other | | 0.06567 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330602.0 ave 330602 max 330602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330602 Ave neighs/atom = 165.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459935005757, Press = -0.715718236126824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8018.6206 -8018.6206 -8097.2445 -8097.2445 304.28264 304.28264 21599.167 21599.167 -20.27977 -20.27977 126000 -8013.5904 -8013.5904 -8095.6566 -8095.6566 317.60484 317.60484 21567.569 21567.569 3570.157 3570.157 Loop time of 31.9525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.296 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.388 | 31.388 | 31.388 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.40 Output | 0.00015408 | 0.00015408 | 0.00015408 | 0.0 | 0.00 Modify | 0.37169 | 0.37169 | 0.37169 | 0.0 | 1.16 Other | | 0.06631 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332178.0 ave 332178 max 332178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332178 Ave neighs/atom = 166.08900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.431021708775, Press = -0.118875455605105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8013.5904 -8013.5904 -8095.6566 -8095.6566 317.60484 317.60484 21567.569 21567.569 3570.157 3570.157 127000 -8012.2866 -8012.2866 -8094.4148 -8094.4148 317.84447 317.84447 21613.966 21613.966 147.60315 147.60315 Loop time of 32.2379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.955 hours/ns, 31.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.67 | 31.67 | 31.67 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.39 Output | 0.00020454 | 0.00020454 | 0.00020454 | 0.0 | 0.00 Modify | 0.37645 | 0.37645 | 0.37645 | 0.0 | 1.17 Other | | 0.06532 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332028.0 ave 332028 max 332028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332028 Ave neighs/atom = 166.01400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402962364828, Press = 0.23366562785288 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8012.2866 -8012.2866 -8094.4148 -8094.4148 317.84447 317.84447 21613.966 21613.966 147.60315 147.60315 128000 -8013.5896 -8013.5896 -8095.9708 -8095.9708 318.82397 318.82397 21605.212 21605.212 -883.96723 -883.96723 Loop time of 33.6586 on 1 procs for 1000 steps with 2000 atoms Performance: 2.567 ns/day, 9.350 hours/ns, 29.710 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 | 33.071 | 33.071 | 33.071 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.39 Output | 0.00019757 | 0.00019757 | 0.00019757 | 0.0 | 0.00 Modify | 0.38997 | 0.38997 | 0.38997 | 0.0 | 1.16 Other | | 0.06627 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331478.0 ave 331478 max 331478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331478 Ave neighs/atom = 165.73900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391373066546, Press = -0.0690733516319919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8013.5896 -8013.5896 -8095.9708 -8095.9708 318.82397 318.82397 21605.212 21605.212 -883.96723 -883.96723 129000 -8009.0618 -8009.0618 -8092.758 -8092.758 323.91271 323.91271 21633.603 21633.603 -1056.4169 -1056.4169 Loop time of 33.3134 on 1 procs for 1000 steps with 2000 atoms Performance: 2.594 ns/day, 9.254 hours/ns, 30.018 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 | 32.735 | 32.735 | 32.735 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12769 | 0.12769 | 0.12769 | 0.0 | 0.38 Output | 0.00015279 | 0.00015279 | 0.00015279 | 0.0 | 0.00 Modify | 0.38494 | 0.38494 | 0.38494 | 0.0 | 1.16 Other | | 0.06598 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331752.0 ave 331752 max 331752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331752 Ave neighs/atom = 165.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398215411273, Press = -0.176771611740716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8009.0618 -8009.0618 -8092.758 -8092.758 323.91271 323.91271 21633.603 21633.603 -1056.4169 -1056.4169 130000 -8017.2333 -8017.2333 -8096.2056 -8096.2056 305.63081 305.63081 21649.221 21649.221 -3359.8068 -3359.8068 Loop time of 33.7344 on 1 procs for 1000 steps with 2000 atoms Performance: 2.561 ns/day, 9.371 hours/ns, 29.643 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 | 33.146 | 33.146 | 33.146 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.38 Output | 0.00019179 | 0.00019179 | 0.00019179 | 0.0 | 0.00 Modify | 0.39186 | 0.39186 | 0.39186 | 0.0 | 1.16 Other | | 0.06633 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331226.0 ave 331226 max 331226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331226 Ave neighs/atom = 165.61300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415580488782, Press = 0.243859151634961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8017.2333 -8017.2333 -8096.2056 -8096.2056 305.63081 305.63081 21649.221 21649.221 -3359.8068 -3359.8068 131000 -8015.1878 -8015.1878 -8095.8251 -8095.8251 312.07467 312.07467 21611.646 21611.646 -649.67509 -649.67509 Loop time of 32.0077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.699 ns/day, 8.891 hours/ns, 31.243 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.445 | 31.445 | 31.445 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.39 Output | 0.00020105 | 0.00020105 | 0.00020105 | 0.0 | 0.00 Modify | 0.37132 | 0.37132 | 0.37132 | 0.0 | 1.16 Other | | 0.06511 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331104.0 ave 331104 max 331104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331104 Ave neighs/atom = 165.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409332543614, Press = -0.516046976102901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8015.1878 -8015.1878 -8095.8251 -8095.8251 312.07467 312.07467 21611.646 21611.646 -649.67509 -649.67509 132000 -8012.8806 -8012.8806 -8094.5484 -8094.5484 316.06278 316.06278 21602.875 21602.875 453.63704 453.63704 Loop time of 33.2125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.226 hours/ns, 30.109 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 | 32.628 | 32.628 | 32.628 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.39 Output | 0.0002478 | 0.0002478 | 0.0002478 | 0.0 | 0.00 Modify | 0.38936 | 0.38936 | 0.38936 | 0.0 | 1.17 Other | | 0.06637 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331902.0 ave 331902 max 331902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331902 Ave neighs/atom = 165.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396496318835, Press = -0.458036031734724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8012.8806 -8012.8806 -8094.5484 -8094.5484 316.06278 316.06278 21602.875 21602.875 453.63704 453.63704 133000 -8013.739 -8013.739 -8096.23 -8096.23 319.24866 319.24866 21620.279 21620.279 -846.45295 -846.45295 Loop time of 31.4448 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.735 hours/ns, 31.802 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.889 | 30.889 | 30.889 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 0.39 Output | 0.00020127 | 0.00020127 | 0.00020127 | 0.0 | 0.00 Modify | 0.36639 | 0.36639 | 0.36639 | 0.0 | 1.17 Other | | 0.06528 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331638.0 ave 331638 max 331638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331638 Ave neighs/atom = 165.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398808266708, Press = -0.613677713845232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8013.739 -8013.739 -8096.23 -8096.23 319.24866 319.24866 21620.279 21620.279 -846.45295 -846.45295 134000 -8016.2493 -8016.2493 -8096.7984 -8096.7984 311.73329 311.73329 21603.705 21603.705 -558.09515 -558.09515 Loop time of 31.745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.183 | 31.183 | 31.183 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12451 | 0.12451 | 0.12451 | 0.0 | 0.39 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.00 Modify | 0.3713 | 0.3713 | 0.3713 | 0.0 | 1.17 Other | | 0.06633 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418.00 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331406.0 ave 331406 max 331406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331406 Ave neighs/atom = 165.70300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383500420123, Press = -0.388119457688477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8016.2493 -8016.2493 -8096.7984 -8096.7984 311.73329 311.73329 21603.705 21603.705 -558.09515 -558.09515 135000 -8010.5287 -8010.5287 -8091.7957 -8091.7957 314.51192 314.51192 21626.736 21626.736 -84.093635 -84.093635 Loop time of 31.6499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.596 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.091 | 31.091 | 31.091 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12458 | 0.12458 | 0.12458 | 0.0 | 0.39 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.36843 | 0.36843 | 0.36843 | 0.0 | 1.16 Other | | 0.06584 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332174.0 ave 332174 max 332174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332174 Ave neighs/atom = 166.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389421789624, Press = -0.161349297976511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8010.5287 -8010.5287 -8091.7957 -8091.7957 314.51192 314.51192 21626.736 21626.736 -84.093635 -84.093635 136000 -8012.7896 -8012.7896 -8093.5129 -8093.5129 312.40726 312.40726 21607.468 21607.468 926.6545 926.6545 Loop time of 32.6953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.082 hours/ns, 30.585 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 | 32.119 | 32.119 | 32.119 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.39 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.38241 | 0.38241 | 0.38241 | 0.0 | 1.17 Other | | 0.06622 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331028.0 ave 331028 max 331028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331028 Ave neighs/atom = 165.51400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381541308109, Press = -0.0624944287592938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8012.7896 -8012.7896 -8093.5129 -8093.5129 312.40726 312.40726 21607.468 21607.468 926.6545 926.6545 137000 -8018.9518 -8018.9518 -8098.5693 -8098.5693 308.12772 308.12772 21602.081 21602.081 -2274.2764 -2274.2764 Loop time of 31.784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.829 hours/ns, 31.462 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.225 | 31.225 | 31.225 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.39 Output | 0.00015728 | 0.00015728 | 0.00015728 | 0.0 | 0.00 Modify | 0.36928 | 0.36928 | 0.36928 | 0.0 | 1.16 Other | | 0.06523 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331696.0 ave 331696 max 331696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331696 Ave neighs/atom = 165.84800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37054924664, Press = 0.279077513411452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8018.9518 -8018.9518 -8098.5693 -8098.5693 308.12772 308.12772 21602.081 21602.081 -2274.2764 -2274.2764 138000 -8013.5144 -8013.5144 -8094.6449 -8094.6449 313.98355 313.98355 21620.419 21620.419 211.42014 211.42014 Loop time of 32.8741 on 1 procs for 1000 steps with 2000 atoms Performance: 2.628 ns/day, 9.132 hours/ns, 30.419 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 | 32.299 | 32.299 | 32.299 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.39 Output | 0.00015721 | 0.00015721 | 0.00015721 | 0.0 | 0.00 Modify | 0.38057 | 0.38057 | 0.38057 | 0.0 | 1.16 Other | | 0.06588 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331638.0 ave 331638 max 331638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331638 Ave neighs/atom = 165.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359900773609, Press = 0.222167573141851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8013.5144 -8013.5144 -8094.6449 -8094.6449 313.98355 313.98355 21620.419 21620.419 211.42014 211.42014 139000 -8016.1111 -8016.1111 -8094.6997 -8094.6997 304.146 304.146 21630.705 21630.705 -2271.5537 -2271.5537 Loop time of 31.855 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.392 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.294 | 31.294 | 31.294 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.39 Output | 0.00015596 | 0.00015596 | 0.00015596 | 0.0 | 0.00 Modify | 0.3716 | 0.3716 | 0.3716 | 0.0 | 1.17 Other | | 0.06555 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331456.0 ave 331456 max 331456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331456 Ave neighs/atom = 165.72800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362116065032, Press = -0.219641483153787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8016.1111 -8016.1111 -8094.6997 -8094.6997 304.146 304.146 21630.705 21630.705 -2271.5537 -2271.5537 140000 -8010.1759 -8010.1759 -8092.9669 -8092.9669 320.40958 320.40958 21624.402 21624.402 833.90978 833.90978 Loop time of 32.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.966 hours/ns, 30.980 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.711 | 31.711 | 31.711 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.39 Output | 0.00015498 | 0.00015498 | 0.00015498 | 0.0 | 0.00 Modify | 0.37583 | 0.37583 | 0.37583 | 0.0 | 1.16 Other | | 0.06593 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331344.0 ave 331344 max 331344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331344 Ave neighs/atom = 165.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378899107378, Press = -0.957359349036717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8010.1759 -8010.1759 -8092.9669 -8092.9669 320.40958 320.40958 21624.402 21624.402 833.90978 833.90978 141000 -8012.9886 -8012.9886 -8095.2707 -8095.2707 318.44022 318.44022 21613.09 21613.09 -1570.3784 -1570.3784 Loop time of 33.6637 on 1 procs for 1000 steps with 2000 atoms Performance: 2.567 ns/day, 9.351 hours/ns, 29.706 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 | 33.079 | 33.079 | 33.079 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.39 Output | 0.00015373 | 0.00015373 | 0.00015373 | 0.0 | 0.00 Modify | 0.38862 | 0.38862 | 0.38862 | 0.0 | 1.15 Other | | 0.0659 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331652.0 ave 331652 max 331652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331652 Ave neighs/atom = 165.82600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378511882385, Press = -0.143126215781563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8012.9886 -8012.9886 -8095.2707 -8095.2707 318.44022 318.44022 21613.09 21613.09 -1570.3784 -1570.3784 142000 -8014.724 -8014.724 -8096.6204 -8096.6204 316.94748 316.94748 21554.594 21554.594 4050.2224 4050.2224 Loop time of 31.8008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.834 hours/ns, 31.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.243 | 31.243 | 31.243 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.40 Output | 0.00014968 | 0.00014968 | 0.00014968 | 0.0 | 0.00 Modify | 0.36654 | 0.36654 | 0.36654 | 0.0 | 1.15 Other | | 0.06546 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331876.0 ave 331876 max 331876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331876 Ave neighs/atom = 165.93800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377569367747, Press = -0.788955992596931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8014.724 -8014.724 -8096.6204 -8096.6204 316.94748 316.94748 21554.594 21554.594 4050.2224 4050.2224 143000 -8016.0517 -8016.0517 -8095.3071 -8095.3071 306.72679 306.72679 21591.785 21591.785 564.84845 564.84845 Loop time of 31.9567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.877 hours/ns, 31.292 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.389 | 31.389 | 31.389 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.40 Output | 0.00015424 | 0.00015424 | 0.00015424 | 0.0 | 0.00 Modify | 0.374 | 0.374 | 0.374 | 0.0 | 1.17 Other | | 0.06542 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332708.0 ave 332708 max 332708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332708 Ave neighs/atom = 166.35400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376783602098, Press = 0.422851421014469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8016.0517 -8016.0517 -8095.3071 -8095.3071 306.72679 306.72679 21591.785 21591.785 564.84845 564.84845 144000 -8014.2207 -8014.2207 -8095.9404 -8095.9404 316.26357 316.26357 21592.64 21592.64 1214.3962 1214.3962 Loop time of 31.8761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.854 hours/ns, 31.371 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.315 | 31.315 | 31.315 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.40 Output | 0.00015315 | 0.00015315 | 0.00015315 | 0.0 | 0.00 Modify | 0.36826 | 0.36826 | 0.36826 | 0.0 | 1.16 Other | | 0.06576 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332062.0 ave 332062 max 332062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332062 Ave neighs/atom = 166.03100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38403764192, Press = 0.256186468937195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8014.2207 -8014.2207 -8095.9404 -8095.9404 316.26357 316.26357 21592.64 21592.64 1214.3962 1214.3962 145000 -8013.8482 -8013.8482 -8091.8367 -8091.8367 301.82358 301.82358 21619.432 21619.432 -131.15097 -131.15097 Loop time of 31.8317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.271 | 31.271 | 31.271 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.40 Output | 0.00019448 | 0.00019448 | 0.00019448 | 0.0 | 0.00 Modify | 0.36817 | 0.36817 | 0.36817 | 0.0 | 1.16 Other | | 0.0659 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331958.0 ave 331958 max 331958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331958 Ave neighs/atom = 165.97900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375760398959, Press = -0.257946223566293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8013.8482 -8013.8482 -8091.8367 -8091.8367 301.82358 301.82358 21619.432 21619.432 -131.15097 -131.15097 146000 -8013.0118 -8013.0118 -8094.136 -8094.136 313.95878 313.95878 21611.473 21611.473 383.62188 383.62188 Loop time of 31.9522 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.392 | 31.392 | 31.392 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12469 | 0.12469 | 0.12469 | 0.0 | 0.39 Output | 0.00015458 | 0.00015458 | 0.00015458 | 0.0 | 0.00 Modify | 0.37003 | 0.37003 | 0.37003 | 0.0 | 1.16 Other | | 0.06548 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437.00 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331716.0 ave 331716 max 331716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331716 Ave neighs/atom = 165.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397368450414, Press = 0.526532294196722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8013.0118 -8013.0118 -8094.136 -8094.136 313.95878 313.95878 21611.473 21611.473 383.62188 383.62188 147000 -8013.5016 -8013.5016 -8094.7697 -8094.7697 314.51618 314.51618 21616.178 21616.178 -938.01964 -938.01964 Loop time of 32.1635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.598 | 31.598 | 31.598 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.39 Output | 0.00019212 | 0.00019212 | 0.00019212 | 0.0 | 0.00 Modify | 0.37371 | 0.37371 | 0.37371 | 0.0 | 1.16 Other | | 0.06545 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331614.0 ave 331614 max 331614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331614 Ave neighs/atom = 165.80700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403650621478, Press = 0.0363998575364899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8013.5016 -8013.5016 -8094.7697 -8094.7697 314.51618 314.51618 21616.178 21616.178 -938.01964 -938.01964 148000 -8014.1703 -8014.1703 -8095.0164 -8095.0164 312.88279 312.88279 21592.323 21592.323 113.53547 113.53547 Loop time of 32.9351 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.363 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 | 32.363 | 32.363 | 32.363 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12798 | 0.12798 | 0.12798 | 0.0 | 0.39 Output | 0.00015549 | 0.00015549 | 0.00015549 | 0.0 | 0.00 Modify | 0.37873 | 0.37873 | 0.37873 | 0.0 | 1.15 Other | | 0.06557 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331678.0 ave 331678 max 331678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331678 Ave neighs/atom = 165.83900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408871853492, Press = -0.192264830905719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8014.1703 -8014.1703 -8095.0164 -8095.0164 312.88279 312.88279 21592.323 21592.323 113.53547 113.53547 149000 -8011.8725 -8011.8725 -8094.7613 -8094.7613 320.78823 320.78823 21575.624 21575.624 2238.4098 2238.4098 Loop time of 32.0731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.909 hours/ns, 31.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.511 | 31.511 | 31.511 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12469 | 0.12469 | 0.12469 | 0.0 | 0.39 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.37185 | 0.37185 | 0.37185 | 0.0 | 1.16 Other | | 0.06558 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331806.0 ave 331806 max 331806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331806 Ave neighs/atom = 165.90300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417425639139, Press = -0.857087728003628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8011.8725 -8011.8725 -8094.7613 -8094.7613 320.78823 320.78823 21575.624 21575.624 2238.4098 2238.4098 150000 -8017.6578 -8017.6578 -8096.244 -8096.244 304.13639 304.13639 21584.499 21584.499 705.18798 705.18798 Loop time of 31.5373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.760 hours/ns, 31.708 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.983 | 30.983 | 30.983 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.39 Output | 0.00019554 | 0.00019554 | 0.00019554 | 0.0 | 0.00 Modify | 0.36512 | 0.36512 | 0.36512 | 0.0 | 1.16 Other | | 0.06564 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332228.0 ave 332228 max 332228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332228 Ave neighs/atom = 166.11400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41561180125, Press = 0.0554911334452986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8017.6578 -8017.6578 -8096.244 -8096.244 304.13639 304.13639 21584.499 21584.499 705.18798 705.18798 151000 -8016.2277 -8016.2277 -8095.5845 -8095.5845 307.11912 307.11912 21623.433 21623.433 -828.85169 -828.85169 Loop time of 32.1636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.595 | 31.595 | 31.595 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.39 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.3765 | 0.3765 | 0.3765 | 0.0 | 1.17 Other | | 0.06598 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332334.0 ave 332334 max 332334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332334 Ave neighs/atom = 166.16700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414850508814, Press = 0.554397658567896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8016.2277 -8016.2277 -8095.5845 -8095.5845 307.11912 307.11912 21623.433 21623.433 -828.85169 -828.85169 152000 -8011.2199 -8011.2199 -8094.6437 -8094.6437 322.85856 322.85856 21628.022 21628.022 -1235.0068 -1235.0068 Loop time of 31.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.231 | 31.231 | 31.231 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.39 Output | 0.0001531 | 0.0001531 | 0.0001531 | 0.0 | 0.00 Modify | 0.36961 | 0.36961 | 0.36961 | 0.0 | 1.16 Other | | 0.06584 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331328.0 ave 331328 max 331328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331328 Ave neighs/atom = 165.66400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.431116764618, Press = -0.592940392567245 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8011.2199 -8011.2199 -8094.6437 -8094.6437 322.85856 322.85856 21628.022 21628.022 -1235.0068 -1235.0068 153000 -8017.3937 -8017.3937 -8097.3935 -8097.3935 309.60778 309.60778 21582.403 21582.403 397.74017 397.74017 Loop time of 31.9217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.358 | 31.358 | 31.358 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.39 Output | 0.00015785 | 0.00015785 | 0.00015785 | 0.0 | 0.00 Modify | 0.37195 | 0.37195 | 0.37195 | 0.0 | 1.17 Other | | 0.06529 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331244.0 ave 331244 max 331244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331244 Ave neighs/atom = 165.62200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41747873586, Press = -0.294733889359674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8017.3937 -8017.3937 -8097.3935 -8097.3935 309.60778 309.60778 21582.403 21582.403 397.74017 397.74017 154000 -8013.2642 -8013.2642 -8093.6061 -8093.6061 310.9317 310.9317 21592.532 21592.532 1430.8549 1430.8549 Loop time of 32.484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.023 hours/ns, 30.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.915 | 31.915 | 31.915 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.39 Output | 0.00020401 | 0.00020401 | 0.00020401 | 0.0 | 0.00 Modify | 0.37688 | 0.37688 | 0.37688 | 0.0 | 1.16 Other | | 0.06584 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332302.0 ave 332302 max 332302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332302 Ave neighs/atom = 166.15100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417858710515, Press = 0.0804595839594903 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8013.2642 -8013.2642 -8093.6061 -8093.6061 310.9317 310.9317 21592.532 21592.532 1430.8549 1430.8549 155000 -8012.7269 -8012.7269 -8094.9636 -8094.9636 318.26482 318.26482 21604.948 21604.948 779.1911 779.1911 Loop time of 32.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.157 hours/ns, 30.335 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 | 32.389 | 32.389 | 32.389 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.39 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.38116 | 0.38116 | 0.38116 | 0.0 | 1.16 Other | | 0.06559 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332118.0 ave 332118 max 332118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332118 Ave neighs/atom = 166.05900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406855122068, Press = 0.356107796788032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8012.7269 -8012.7269 -8094.9636 -8094.9636 318.26482 318.26482 21604.948 21604.948 779.1911 779.1911 156000 -8013.5838 -8013.5838 -8096.3487 -8096.3487 320.30897 320.30897 21639.642 21639.642 -1596.5819 -1596.5819 Loop time of 31.3912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.720 hours/ns, 31.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.836 | 30.836 | 30.836 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.40 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.36457 | 0.36457 | 0.36457 | 0.0 | 1.16 Other | | 0.06581 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331972.0 ave 331972 max 331972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331972 Ave neighs/atom = 165.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397257172319, Press = 0.471407779970915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8013.5838 -8013.5838 -8096.3487 -8096.3487 320.30897 320.30897 21639.642 21639.642 -1596.5819 -1596.5819 157000 -8012.4959 -8012.4959 -8094.2358 -8094.2358 316.34192 316.34192 21613.585 21613.585 493.78632 493.78632 Loop time of 32.2141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.042 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.645 | 31.645 | 31.645 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.40 Output | 0.00015563 | 0.00015563 | 0.00015563 | 0.0 | 0.00 Modify | 0.37591 | 0.37591 | 0.37591 | 0.0 | 1.17 Other | | 0.06583 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331144.0 ave 331144 max 331144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331144 Ave neighs/atom = 165.57200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386818561991, Press = -0.106843125554128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8012.4959 -8012.4959 -8094.2358 -8094.2358 316.34192 316.34192 21613.585 21613.585 493.78632 493.78632 158000 -8019.9715 -8019.9715 -8097.896 -8097.896 301.57609 301.57609 21592.141 21592.141 711.85065 711.85065 Loop time of 33.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.173 hours/ns, 30.283 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 | 32.442 | 32.442 | 32.442 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.39 Output | 0.00015367 | 0.00015367 | 0.00015367 | 0.0 | 0.00 Modify | 0.385 | 0.385 | 0.385 | 0.0 | 1.17 Other | | 0.06635 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331646.0 ave 331646 max 331646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331646 Ave neighs/atom = 165.82300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372236744368, Press = 0.137091399404748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8019.9715 -8019.9715 -8097.896 -8097.896 301.57609 301.57609 21592.141 21592.141 711.85065 711.85065 159000 -8011.9517 -8011.9517 -8095.4376 -8095.4376 323.09925 323.09925 21635.006 21635.006 -1139.0139 -1139.0139 Loop time of 32.1127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.691 ns/day, 8.920 hours/ns, 31.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.547 | 31.547 | 31.547 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.39 Output | 0.00024306 | 0.00024306 | 0.00024306 | 0.0 | 0.00 Modify | 0.37307 | 0.37307 | 0.37307 | 0.0 | 1.16 Other | | 0.06529 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332142.0 ave 332142 max 332142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332142 Ave neighs/atom = 166.07100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363439367622, Press = -0.611226174532897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8011.9517 -8011.9517 -8095.4376 -8095.4376 323.09925 323.09925 21635.006 21635.006 -1139.0139 -1139.0139 160000 -8011.9444 -8011.9444 -8096.3313 -8096.3313 326.58574 326.58574 21571.338 21571.338 2345.9894 2345.9894 Loop time of 31.6749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.799 hours/ns, 31.571 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.117 | 31.117 | 31.117 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.40 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.36724 | 0.36724 | 0.36724 | 0.0 | 1.16 Other | | 0.06569 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331460.0 ave 331460 max 331460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331460 Ave neighs/atom = 165.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.345280627465, Press = -0.215158633443403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8011.9444 -8011.9444 -8096.3313 -8096.3313 326.58574 326.58574 21571.338 21571.338 2345.9894 2345.9894 161000 -8011.7349 -8011.7349 -8094.2796 -8094.2796 319.45653 319.45653 21612.363 21612.363 475.38531 475.38531 Loop time of 32.7379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.639 ns/day, 9.094 hours/ns, 30.546 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 | 32.165 | 32.165 | 32.165 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.39 Output | 0.00015612 | 0.00015612 | 0.00015612 | 0.0 | 0.00 Modify | 0.37869 | 0.37869 | 0.37869 | 0.0 | 1.16 Other | | 0.06587 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332442.0 ave 332442 max 332442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332442 Ave neighs/atom = 166.22100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.345438818878, Press = -0.22053079140235 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8011.7349 -8011.7349 -8094.2796 -8094.2796 319.45653 319.45653 21612.363 21612.363 475.38531 475.38531 162000 -8016.8877 -8016.8877 -8095.134 -8095.134 302.82151 302.82151 21617.45 21617.45 -852.83198 -852.83198 Loop time of 31.5085 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.737 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.95 | 30.95 | 30.95 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.40 Output | 0.00019151 | 0.00019151 | 0.00019151 | 0.0 | 0.00 Modify | 0.36725 | 0.36725 | 0.36725 | 0.0 | 1.17 Other | | 0.0657 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331624.0 ave 331624 max 331624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331624 Ave neighs/atom = 165.81200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360541500415, Press = 0.441076089649399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8016.8877 -8016.8877 -8095.134 -8095.134 302.82151 302.82151 21617.45 21617.45 -852.83198 -852.83198 163000 -8013.2552 -8013.2552 -8094.6987 -8094.6987 315.19461 315.19461 21597.404 21597.404 1110.6842 1110.6842 Loop time of 32.3508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.671 ns/day, 8.986 hours/ns, 30.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.784 | 31.784 | 31.784 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.39 Output | 0.00015738 | 0.00015738 | 0.00015738 | 0.0 | 0.00 Modify | 0.37569 | 0.37569 | 0.37569 | 0.0 | 1.16 Other | | 0.06575 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331774.0 ave 331774 max 331774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331774 Ave neighs/atom = 165.88700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360862222367, Press = 0.12845557876325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8013.2552 -8013.2552 -8094.6987 -8094.6987 315.19461 315.19461 21597.404 21597.404 1110.6842 1110.6842 164000 -8010.4926 -8010.4926 -8092.0059 -8092.0059 315.46495 315.46495 21618.239 21618.239 1098.1399 1098.1399 Loop time of 32.0542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.904 hours/ns, 31.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.489 | 31.489 | 31.489 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.39 Output | 0.00015029 | 0.00015029 | 0.00015029 | 0.0 | 0.00 Modify | 0.37299 | 0.37299 | 0.37299 | 0.0 | 1.16 Other | | 0.06593 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331684.0 ave 331684 max 331684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331684 Ave neighs/atom = 165.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357620184617, Press = 0.0416024398773218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8010.4926 -8010.4926 -8092.0059 -8092.0059 315.46495 315.46495 21618.239 21618.239 1098.1399 1098.1399 165000 -8015.3024 -8015.3024 -8095.399 -8095.399 309.98221 309.98221 21593.691 21593.691 527.65496 527.65496 Loop time of 31.6602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.795 hours/ns, 31.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.099 | 31.099 | 31.099 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.39 Output | 0.00015337 | 0.00015337 | 0.00015337 | 0.0 | 0.00 Modify | 0.37072 | 0.37072 | 0.37072 | 0.0 | 1.17 Other | | 0.06608 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331748.0 ave 331748 max 331748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331748 Ave neighs/atom = 165.87400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370022890198, Press = 0.451423346078616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8015.3024 -8015.3024 -8095.399 -8095.399 309.98221 309.98221 21593.691 21593.691 527.65496 527.65496 166000 -8012.6284 -8012.6284 -8094.0775 -8094.0775 315.21674 315.21674 21627.058 21627.058 -177.07108 -177.07108 Loop time of 31.6259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.069 | 31.069 | 31.069 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.39 Output | 0.00019233 | 0.00019233 | 0.00019233 | 0.0 | 0.00 Modify | 0.36715 | 0.36715 | 0.36715 | 0.0 | 1.16 Other | | 0.06495 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332146.0 ave 332146 max 332146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332146 Ave neighs/atom = 166.07300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377548692768, Press = -0.371460634854338 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8012.6284 -8012.6284 -8094.0775 -8094.0775 315.21674 315.21674 21627.058 21627.058 -177.07108 -177.07108 167000 -8011.8301 -8011.8301 -8094.1145 -8094.1145 318.44916 318.44916 21661.695 21661.695 -2960.4729 -2960.4729 Loop time of 32.5684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.653 ns/day, 9.047 hours/ns, 30.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.996 | 31.996 | 31.996 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 0.39 Output | 0.0001558 | 0.0001558 | 0.0001558 | 0.0 | 0.00 Modify | 0.38004 | 0.38004 | 0.38004 | 0.0 | 1.17 Other | | 0.06558 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331382.0 ave 331382 max 331382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331382 Ave neighs/atom = 165.69100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372514979303, Press = 0.226803711703148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8011.8301 -8011.8301 -8094.1145 -8094.1145 318.44916 318.44916 21661.695 21661.695 -2960.4729 -2960.4729 168000 -8013.332 -8013.332 -8093.5733 -8093.5733 310.54244 310.54244 21644.666 21644.666 -2660.5637 -2660.5637 Loop time of 32 on 1 procs for 1000 steps with 2000 atoms Performance: 2.700 ns/day, 8.889 hours/ns, 31.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.429 | 31.429 | 31.429 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12711 | 0.12711 | 0.12711 | 0.0 | 0.40 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.37739 | 0.37739 | 0.37739 | 0.0 | 1.18 Other | | 0.06637 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331096.0 ave 331096 max 331096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331096 Ave neighs/atom = 165.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366574500712, Press = 0.00684046613998398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8013.332 -8013.332 -8093.5733 -8093.5733 310.54244 310.54244 21644.666 21644.666 -2660.5637 -2660.5637 169000 -8012.975 -8012.975 -8094.0356 -8094.0356 313.71267 313.71267 21633.358 21633.358 -951.86394 -951.86394 Loop time of 31.9861 on 1 procs for 1000 steps with 2000 atoms Performance: 2.701 ns/day, 8.885 hours/ns, 31.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.424 | 31.424 | 31.424 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 0.39 Output | 0.00015293 | 0.00015293 | 0.00015293 | 0.0 | 0.00 Modify | 0.37167 | 0.37167 | 0.37167 | 0.0 | 1.16 Other | | 0.06557 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423.00 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331258.0 ave 331258 max 331258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331258 Ave neighs/atom = 165.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35923046627, Press = -0.0641114316731183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8012.975 -8012.975 -8094.0356 -8094.0356 313.71267 313.71267 21633.358 21633.358 -951.86394 -951.86394 170000 -8016.3322 -8016.3322 -8096.3945 -8096.3945 309.8494 309.8494 21617.855 21617.855 -1297.7087 -1297.7087 Loop time of 31.4296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.749 ns/day, 8.730 hours/ns, 31.817 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.871 | 30.871 | 30.871 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.40 Output | 0.00015031 | 0.00015031 | 0.00015031 | 0.0 | 0.00 Modify | 0.36706 | 0.36706 | 0.36706 | 0.0 | 1.17 Other | | 0.06605 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331144.0 ave 331144 max 331144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331144 Ave neighs/atom = 165.57200 Neighbor list builds = 0 Dangerous builds = 0 21609.0629268659 LAMMPS calculation completed