LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5562933 3.5562933 3.5562933 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.562933 35.562933 35.562933) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.562933 35.562933 35.562933) create_atoms CPU = 0.008 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44977.2301895718 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_794973922560_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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -59480.805 -59480.805 -59783.908 -59783.908 293.15 293.15 44977.23 44977.23 7198.0813 7198.0813 1000 -59148.098 -59148.098 -59457.05 -59457.05 298.80704 298.80704 45167.816 45167.816 2284.4738 2284.4738 Loop time of 249.205 on 1 procs for 1000 steps with 8000 atoms Performance: 0.347 ns/day, 69.224 hours/ns, 4.013 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 | 247.44 | 247.44 | 247.44 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25118 | 0.25118 | 0.25118 | 0.0 | 0.10 Output | 0.00027495 | 0.00027495 | 0.00027495 | 0.0 | 0.00 Modify | 1.3421 | 1.3421 | 1.3421 | 0.0 | 0.54 Other | | 0.1666 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -59148.098 -59148.098 -59457.05 -59457.05 298.80704 298.80704 45167.816 45167.816 2284.4738 2284.4738 2000 -59179.758 -59179.758 -59484.959 -59484.959 295.17895 295.17895 45184.852 45184.852 -702.17663 -702.17663 Loop time of 275.797 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.610 hours/ns, 3.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.86 | 273.86 | 273.86 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26212 | 0.26212 | 0.26212 | 0.0 | 0.10 Output | 0.00026234 | 0.00026234 | 0.00026234 | 0.0 | 0.00 Modify | 1.4967 | 1.4967 | 1.4967 | 0.0 | 0.54 Other | | 0.1793 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704558.0 ave 704558 max 704558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704558 Ave neighs/atom = 88.069750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -59179.758 -59179.758 -59484.959 -59484.959 295.17895 295.17895 45184.852 45184.852 -702.17663 -702.17663 3000 -59165.904 -59165.904 -59459.507 -59459.507 283.96197 283.96197 45200.662 45200.662 -1272.6216 -1272.6216 Loop time of 272.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.635 hours/ns, 3.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.36 | 270.36 | 270.36 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26011 | 0.26011 | 0.26011 | 0.0 | 0.10 Output | 0.00034129 | 0.00034129 | 0.00034129 | 0.0 | 0.00 Modify | 1.4856 | 1.4856 | 1.4856 | 0.0 | 0.55 Other | | 0.1789 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703230.0 ave 703230 max 703230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703230 Ave neighs/atom = 87.903750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -59165.904 -59165.904 -59459.507 -59459.507 283.96197 283.96197 45200.662 45200.662 -1272.6216 -1272.6216 4000 -59169.547 -59169.547 -59476.493 -59476.493 296.86656 296.86656 45198.19 45198.19 -1709.1562 -1709.1562 Loop time of 273.098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 75.860 hours/ns, 3.662 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 | 271.17 | 271.17 | 271.17 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26111 | 0.26111 | 0.26111 | 0.0 | 0.10 Output | 0.00026788 | 0.00026788 | 0.00026788 | 0.0 | 0.00 Modify | 1.4922 | 1.4922 | 1.4922 | 0.0 | 0.55 Other | | 0.179 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703008.0 ave 703008 max 703008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703008 Ave neighs/atom = 87.876000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -59169.547 -59169.547 -59476.493 -59476.493 296.86656 296.86656 45198.19 45198.19 -1709.1562 -1709.1562 5000 -59173.695 -59173.695 -59468.835 -59468.835 285.44839 285.44839 45182.56 45182.56 127.17184 127.17184 Loop time of 274.536 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.260 hours/ns, 3.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.61 | 272.61 | 272.61 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26025 | 0.26025 | 0.26025 | 0.0 | 0.09 Output | 0.00022517 | 0.00022517 | 0.00022517 | 0.0 | 0.00 Modify | 1.4843 | 1.4843 | 1.4843 | 0.0 | 0.54 Other | | 0.1783 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703296.0 ave 703296 max 703296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703296 Ave neighs/atom = 87.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.653649001106, Press = 959.333157078743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -59173.695 -59173.695 -59468.835 -59468.835 285.44839 285.44839 45182.56 45182.56 127.17184 127.17184 6000 -59164.481 -59164.481 -59471.5 -59471.5 296.93725 296.93725 45146.743 45146.743 3798.5579 3798.5579 Loop time of 275.053 on 1 procs for 1000 steps with 8000 atoms Performance: 0.314 ns/day, 76.404 hours/ns, 3.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.08 | 273.08 | 273.08 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26152 | 0.26152 | 0.26152 | 0.0 | 0.10 Output | 0.00026957 | 0.00026957 | 0.00026957 | 0.0 | 0.00 Modify | 1.5291 | 1.5291 | 1.5291 | 0.0 | 0.56 Other | | 0.1803 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703896.0 ave 703896 max 703896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703896 Ave neighs/atom = 87.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767309166694, Press = 104.603247883494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -59164.481 -59164.481 -59471.5 -59471.5 296.93725 296.93725 45146.743 45146.743 3798.5579 3798.5579 7000 -59175.544 -59175.544 -59479.732 -59479.732 294.19975 294.19975 45148.208 45148.208 3104.4934 3104.4934 Loop time of 278.279 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.300 hours/ns, 3.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.27 | 276.27 | 276.27 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26485 | 0.26485 | 0.26485 | 0.0 | 0.10 Output | 0.00022788 | 0.00022788 | 0.00022788 | 0.0 | 0.00 Modify | 1.5604 | 1.5604 | 1.5604 | 0.0 | 0.56 Other | | 0.1828 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704186.0 ave 704186 max 704186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704186 Ave neighs/atom = 88.023250 Neighbor list builds = 0 Dangerous builds = 0 flag: mp = 312.991077072866, Press = 23.3022131106142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -59133.706 -59133.706 -59447.092 -59447.092 303.09573 303.09573 45234.665 45234.665 -3787.8551 -3787.8551 8000 -59123.29 -59123.29 -59450.737 -59450.737 316.69531 316.69531 45180.587 45180.587 1783.5182 1783.5182 Loop time of 276.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.769 hours/ns, 3.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.36 | 274.36 | 274.36 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26251 | 0.26251 | 0.26251 | 0.0 | 0.09 Output | 0.00022536 | 0.00022536 | 0.00022536 | 0.0 | 0.00 Modify | 1.5603 | 1.5603 | 1.5603 | 0.0 | 0.56 Other | | 0.1792 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702966.0 ave 702966 max 702966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702966 Ave neighs/atom = 87.870750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.100268633308, Press = 8.95590283628452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -59123.29 -59123.29 -59450.737 -59450.737 316.69531 316.69531 45180.587 45180.587 1783.5182 1783.5182 9000 -59130.215 -59130.215 -59457.316 -59457.316 316.35974 316.35974 45204.208 45204.208 -771.6737 -771.6737 Loop time of 277.923 on 1 procs for 1000 steps with 8000 atoms Performance: 0.311 ns/day, 77.201 hours/ns, 3.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.92 | 275.92 | 275.92 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26286 | 0.26286 | 0.26286 | 0.0 | 0.09 Output | 0.00022706 | 0.00022706 | 0.00022706 | 0.0 | 0.00 Modify | 1.5538 | 1.5538 | 1.5538 | 0.0 | 0.56 Other | | 0.181 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704322.0 ave 704322 max 704322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704322 Ave neighs/atom = 88.040250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018278502549, Press = -7.16589862399794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -59130.215 -59130.215 -59457.316 -59457.316 316.35974 316.35974 45204.208 45204.208 -771.6737 -771.6737 10000 -59130.133 -59130.133 -59455.646 -59455.646 314.82382 314.82382 45204.467 45204.467 -494.57355 -494.57355 Loop time of 276.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.677 hours/ns, 3.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.05 | 274.05 | 274.05 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26383 | 0.26383 | 0.26383 | 0.0 | 0.10 Output | 0.00023036 | 0.00023036 | 0.00023036 | 0.0 | 0.00 Modify | 1.5439 | 1.5439 | 1.5439 | 0.0 | 0.56 Other | | 0.1795 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703272.0 ave 703272 max 703272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703272 Ave neighs/atom = 87.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.130599394749, Press = 8.91306092441714 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -59130.133 -59130.133 -59455.646 -59455.646 314.82382 314.82382 45204.467 45204.467 -494.57355 -494.57355 11000 -59121.62 -59121.62 -59450.589 -59450.589 318.16653 318.16653 45171.247 45171.247 2890.6719 2890.6719 Loop time of 277.056 on 1 procs for 1000 steps with 8000 atoms Performance: 0.312 ns/day, 76.960 hours/ns, 3.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.03 | 275.03 | 275.03 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 0.10 Output | 0.00022606 | 0.00022606 | 0.00022606 | 0.0 | 0.00 Modify | 1.5764 | 1.5764 | 1.5764 | 0.0 | 0.57 Other | | 0.1808 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703680.0 ave 703680 max 703680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703680 Ave neighs/atom = 87.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110318634206, Press = -2.77539785278781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -59121.62 -59121.62 -59450.589 -59450.589 318.16653 318.16653 45171.247 45171.247 2890.6719 2890.6719 12000 -59129.933 -59129.933 -59455.144 -59455.144 314.53214 314.53214 45241.719 45241.719 -4321.6039 -4321.6039 Loop time of 272.786 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.774 hours/ns, 3.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.79 | 270.79 | 270.79 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26182 | 0.26182 | 0.26182 | 0.0 | 0.10 Output | 0.00030768 | 0.00030768 | 0.00030768 | 0.0 | 0.00 Modify | 1.5533 | 1.5533 | 1.5533 | 0.0 | 0.57 Other | | 0.1791 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704524.0 ave 704524 max 704524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704524 Ave neighs/atom = 88.065500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263806373106, Press = -7.01724196447708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -59129.933 -59129.933 -59455.144 -59455.144 314.53214 314.53214 45241.719 45241.719 -4321.6039 -4321.6039 13000 -59124.601 -59124.601 -59452.346 -59452.346 316.9832 316.9832 45189.336 45189.336 1000.7885 1000.7885 Loop time of 275.089 on 1 procs for 1000 steps with 8000 atoms Performance: 0.314 ns/day, 76.414 hours/ns, 3.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.11 | 273.11 | 273.11 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26132 | 0.26132 | 0.26132 | 0.0 | 0.09 Output | 0.00027183 | 0.00027183 | 0.00027183 | 0.0 | 0.00 Modify | 1.5403 | 1.5403 | 1.5403 | 0.0 | 0.56 Other | | 0.179 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702816.0 ave 702816 max 702816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702816 Ave neighs/atom = 87.852000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391060395215, Press = 10.3722533365468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -59124.601 -59124.601 -59452.346 -59452.346 316.9832 316.9832 45189.336 45189.336 1000.7885 1000.7885 14000 -59133.143 -59133.143 -59452.88 -59452.88 309.23777 309.23777 45190.837 45190.837 477.05841 477.05841 Loop time of 275.877 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.633 hours/ns, 3.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.88 | 273.88 | 273.88 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26497 | 0.26497 | 0.26497 | 0.0 | 0.10 Output | 0.00029958 | 0.00029958 | 0.00029958 | 0.0 | 0.00 Modify | 1.5531 | 1.5531 | 1.5531 | 0.0 | 0.56 Other | | 0.1804 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704040.0 ave 704040 max 704040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704040 Ave neighs/atom = 88.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346760858351, Press = -1.62476311445055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -59133.143 -59133.143 -59452.88 -59452.88 309.23777 309.23777 45190.837 45190.837 477.05841 477.05841 15000 -59125.803 -59125.803 -59453.094 -59453.094 316.54348 316.54348 45208.834 45208.834 -1080.9828 -1080.9828 Loop time of 268.741 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.650 hours/ns, 3.721 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 | 266.84 | 266.84 | 266.84 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25496 | 0.25496 | 0.25496 | 0.0 | 0.09 Output | 0.00050491 | 0.00050491 | 0.00050491 | 0.0 | 0.00 Modify | 1.4701 | 1.4701 | 1.4701 | 0.0 | 0.55 Other | | 0.1729 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704070.0 ave 704070 max 704070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704070 Ave neighs/atom = 88.008750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301400239239, Press = 0.802092040375102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -59125.803 -59125.803 -59453.094 -59453.094 316.54348 316.54348 45208.834 45208.834 -1080.9828 -1080.9828 16000 -59130.801 -59130.801 -59453.874 -59453.874 312.4638 312.4638 45185.33 45185.33 1201.3822 1201.3822 Loop time of 273.604 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 76.001 hours/ns, 3.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.64 | 271.64 | 271.64 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26181 | 0.26181 | 0.26181 | 0.0 | 0.10 Output | 0.00022978 | 0.00022978 | 0.00022978 | 0.0 | 0.00 Modify | 1.528 | 1.528 | 1.528 | 0.0 | 0.56 Other | | 0.1786 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703402.0 ave 703402 max 703402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703402 Ave neighs/atom = 87.925250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.134446889845, Press = 2.47694563137634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -59130.801 -59130.801 -59453.874 -59453.874 312.4638 312.4638 45185.33 45185.33 1201.3822 1201.3822 17000 -59128.648 -59128.648 -59455.251 -59455.251 315.87762 315.87762 45201.128 45201.128 -273.85145 -273.85145 Loop time of 273.742 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 76.039 hours/ns, 3.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.78 | 271.78 | 271.78 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26201 | 0.26201 | 0.26201 | 0.0 | 0.10 Output | 0.00022428 | 0.00022428 | 0.00022428 | 0.0 | 0.00 Modify | 1.5218 | 1.5218 | 1.5218 | 0.0 | 0.56 Other | | 0.1788 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703982.0 ave 703982 max 703982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703982 Ave neighs/atom = 87.997750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.140830060741, Press = -5.2295395277129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -59128.648 -59128.648 -59455.251 -59455.251 315.87762 315.87762 45201.128 45201.128 -273.85145 -273.85145 18000 -59132.137 -59132.137 -59454.343 -59454.343 311.6257 311.6257 45223.955 45223.955 -2704.6091 -2704.6091 Loop time of 273.897 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.083 hours/ns, 3.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.94 | 271.94 | 271.94 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26074 | 0.26074 | 0.26074 | 0.0 | 0.10 Output | 0.00022094 | 0.00022094 | 0.00022094 | 0.0 | 0.00 Modify | 1.5151 | 1.5151 | 1.5151 | 0.0 | 0.55 Other | | 0.1782 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703578.0 ave 703578 max 703578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703578 Ave neighs/atom = 87.947250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008572882321, Press = 5.25395709822961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -59132.137 -59132.137 -59454.343 -59454.343 311.6257 311.6257 45223.955 45223.955 -2704.6091 -2704.6091 19000 -59132.628 -59132.628 -59452.876 -59452.876 309.73261 309.73261 45161.49 45161.49 3505.7088 3505.7088 Loop time of 268.889 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.691 hours/ns, 3.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.96 | 266.96 | 266.96 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2585 | 0.2585 | 0.2585 | 0.0 | 0.10 Output | 0.00022893 | 0.00022893 | 0.00022893 | 0.0 | 0.00 Modify | 1.4935 | 1.4935 | 1.4935 | 0.0 | 0.56 Other | | 0.1758 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702882.0 ave 702882 max 702882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702882 Ave neighs/atom = 87.860250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009163306546, Press = 1.13853412891464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -59132.628 -59132.628 -59452.876 -59452.876 309.73261 309.73261 45161.49 45161.49 3505.7088 3505.7088 20000 -59130.303 -59130.303 -59453.911 -59453.911 312.98223 312.98223 45211.653 45211.653 -1404.5293 -1404.5293 Loop time of 275.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.313 ns/day, 76.558 hours/ns, 3.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.62 | 273.62 | 273.62 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26696 | 0.26696 | 0.26696 | 0.0 | 0.10 Output | 0.00022761 | 0.00022761 | 0.00022761 | 0.0 | 0.00 Modify | 1.542 | 1.542 | 1.542 | 0.0 | 0.56 Other | | 0.1792 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704702.0 ave 704702 max 704702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704702 Ave neighs/atom = 88.087750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.002787384452, Press = -1.94053198442661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -59130.303 -59130.303 -59453.911 -59453.911 312.98223 312.98223 45211.653 45211.653 -1404.5293 -1404.5293 21000 -59129.733 -59129.733 -59450.461 -59450.461 310.19594 310.19594 45198.654 45198.654 -128.86804 -128.86804 Loop time of 267.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.322 ns/day, 74.425 hours/ns, 3.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.02 | 266.02 | 266.02 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25661 | 0.25661 | 0.25661 | 0.0 | 0.10 Output | 0.00027326 | 0.00027326 | 0.00027326 | 0.0 | 0.00 Modify | 1.4768 | 1.4768 | 1.4768 | 0.0 | 0.55 Other | | 0.1734 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703474.0 ave 703474 max 703474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703474 Ave neighs/atom = 87.934250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079030600869, Press = 1.53228279066735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -59129.733 -59129.733 -59450.461 -59450.461 310.19594 310.19594 45198.654 45198.654 -128.86804 -128.86804 22000 -59127.732 -59127.732 -59449.74 -59449.74 311.43356 311.43356 45191.864 45191.864 646.73711 646.73711 Loop time of 261.736 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.704 hours/ns, 3.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.86 | 259.86 | 259.86 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25581 | 0.25581 | 0.25581 | 0.0 | 0.10 Output | 0.00023994 | 0.00023994 | 0.00023994 | 0.0 | 0.00 Modify | 1.4499 | 1.4499 | 1.4499 | 0.0 | 0.55 Other | | 0.1725 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703568.0 ave 703568 max 703568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703568 Ave neighs/atom = 87.946000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90826758768, Press = 1.62370552880374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -59175.03 -59175.03 -59475.767 -59475.767 290.86119 290.86119 45166.276 45166.276 1581.0287 1581.0287 23000 -59168.982 -59168.982 -59470.769 -59470.769 291.87672 291.87672 45172.405 45172.405 1189.4382 1189.4382 Loop time of 262.977 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 73.049 hours/ns, 3.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.09 | 261.09 | 261.09 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25586 | 0.25586 | 0.25586 | 0.0 | 0.10 Output | 0.00022216 | 0.00022216 | 0.00022216 | 0.0 | 0.00 Modify | 1.4568 | 1.4568 | 1.4568 | 0.0 | 0.55 Other | | 0.1752 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703510.0 ave 703510 max 703510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703510 Ave neighs/atom = 87.938750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845891080429, Press = -0.770577461704103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -59168.982 -59168.982 -59470.769 -59470.769 291.87672 291.87672 45172.405 45172.405 1189.4382 1189.4382 24000 -59175.836 -59175.836 -59478.042 -59478.042 292.28243 292.28243 45193.178 45193.178 -1113.7812 -1113.7812 Loop time of 260.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.429 hours/ns, 3.835 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 | 258.89 | 258.89 | 258.89 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25183 | 0.25183 | 0.25183 | 0.0 | 0.10 Output | 0.0002213 | 0.0002213 | 0.0002213 | 0.0 | 0.00 Modify | 1.4319 | 1.4319 | 1.4319 | 0.0 | 0.55 Other | | 0.1737 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703698.0 ave 703698 max 703698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703698 Ave neighs/atom = 87.962250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834284459877, Press = -2.17312692890833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -59175.836 -59175.836 -59478.042 -59478.042 292.28243 292.28243 45193.178 45193.178 -1113.7812 -1113.7812 25000 -59170.025 -59170.025 -59475.139 -59475.139 295.09529 295.09529 45217.349 45217.349 -3300.6653 -3300.6653 Loop time of 266.002 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.890 hours/ns, 3.759 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 | 264.09 | 264.09 | 264.09 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25824 | 0.25824 | 0.25824 | 0.0 | 0.10 Output | 0.00038554 | 0.00038554 | 0.00038554 | 0.0 | 0.00 Modify | 1.4743 | 1.4743 | 1.4743 | 0.0 | 0.55 Other | | 0.1759 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702964.0 ave 702964 max 702964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702964 Ave neighs/atom = 87.870500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89092790755, Press = 0.0326228515982889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -59170.025 -59170.025 -59475.139 -59475.139 295.09529 295.09529 45217.349 45217.349 -3300.6653 -3300.6653 26000 -59162.886 -59162.886 -59469.926 -59469.926 296.95796 296.95796 45208.106 45208.106 -2058.9914 -2058.9914 Loop time of 270.395 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.110 hours/ns, 3.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.45 | 268.45 | 268.45 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2595 | 0.2595 | 0.2595 | 0.0 | 0.10 Output | 0.0002258 | 0.0002258 | 0.0002258 | 0.0 | 0.00 Modify | 1.5082 | 1.5082 | 1.5082 | 0.0 | 0.56 Other | | 0.1783 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702618.0 ave 702618 max 702618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702618 Ave neighs/atom = 87.827250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929857285598, Press = 3.13665703949061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -59162.886 -59162.886 -59469.926 -59469.926 296.95796 296.95796 45208.106 45208.106 -2058.9914 -2058.9914 27000 -59171.58 -59171.58 -59472.667 -59472.667 291.19962 291.19962 45180.892 45180.892 385.7741 385.7741 Loop time of 263.123 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.090 hours/ns, 3.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.23 | 261.23 | 261.23 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25328 | 0.25328 | 0.25328 | 0.0 | 0.10 Output | 0.00022204 | 0.00022204 | 0.00022204 | 0.0 | 0.00 Modify | 1.4637 | 1.4637 | 1.4637 | 0.0 | 0.56 Other | | 0.1762 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702516.0 ave 702516 max 702516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702516 Ave neighs/atom = 87.814500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991904532475, Press = 2.74084009868315 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -59171.58 -59171.58 -59472.667 -59472.667 291.19962 291.19962 45180.892 45180.892 385.7741 385.7741 28000 -59172.267 -59172.267 -59474.042 -59474.042 291.86617 291.86617 45176.478 45176.478 737.53707 737.53707 Loop time of 270.614 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.170 hours/ns, 3.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.66 | 268.66 | 268.66 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26018 | 0.26018 | 0.26018 | 0.0 | 0.10 Output | 0.00030814 | 0.00030814 | 0.00030814 | 0.0 | 0.00 Modify | 1.5114 | 1.5114 | 1.5114 | 0.0 | 0.56 Other | | 0.1786 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703380.0 ave 703380 max 703380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703380 Ave neighs/atom = 87.922500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.034149831734, Press = 1.44668918936267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -59172.267 -59172.267 -59474.042 -59474.042 291.86617 291.86617 45176.478 45176.478 737.53707 737.53707 29000 -59169.166 -59169.166 -59468.062 -59468.062 289.08036 289.08036 45176.997 45176.997 729.08067 729.08067 Loop time of 265.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.837 hours/ns, 3.762 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 | 263.91 | 263.91 | 263.91 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25651 | 0.25651 | 0.25651 | 0.0 | 0.10 Output | 0.00027412 | 0.00027412 | 0.00027412 | 0.0 | 0.00 Modify | 1.468 | 1.468 | 1.468 | 0.0 | 0.55 Other | | 0.1742 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703334.0 ave 703334 max 703334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703334 Ave neighs/atom = 87.916750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009981355252, Press = 0.683609037129792 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -59169.166 -59169.166 -59468.062 -59468.062 289.08036 289.08036 45176.997 45176.997 729.08067 729.08067 30000 -59178.426 -59178.426 -59478.816 -59478.816 290.52662 290.52662 45178.689 45178.689 190.9598 190.9598 Loop time of 263.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.306 hours/ns, 3.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.03 | 262.03 | 262.03 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25255 | 0.25255 | 0.25255 | 0.0 | 0.10 Output | 0.00022563 | 0.00022563 | 0.00022563 | 0.0 | 0.00 Modify | 1.4468 | 1.4468 | 1.4468 | 0.0 | 0.55 Other | | 0.1736 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703682.0 ave 703682 max 703682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703682 Ave neighs/atom = 87.960250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970704828509, Press = -0.759514856094262 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -59178.426 -59178.426 -59478.816 -59478.816 290.52662 290.52662 45178.689 45178.689 190.9598 190.9598 31000 -59167.69 -59167.69 -59472.251 -59472.251 294.56052 294.56052 45213.264 45213.264 -2942.3986 -2942.3986 Loop time of 259.617 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.116 hours/ns, 3.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.78 | 257.78 | 257.78 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24975 | 0.24975 | 0.24975 | 0.0 | 0.10 Output | 0.0002207 | 0.0002207 | 0.0002207 | 0.0 | 0.00 Modify | 1.4206 | 1.4206 | 1.4206 | 0.0 | 0.55 Other | | 0.1709 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703178.0 ave 703178 max 703178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703178 Ave neighs/atom = 87.897250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960144800427, Press = -1.53194207708066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -59167.69 -59167.69 -59472.251 -59472.251 294.56052 294.56052 45213.264 45213.264 -2942.3986 -2942.3986 32000 -59177.329 -59177.329 -59472.757 -59472.757 285.72701 285.72701 45217.346 45217.346 -3466.2296 -3466.2296 Loop time of 253.092 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.303 hours/ns, 3.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.29 | 251.29 | 251.29 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24635 | 0.24635 | 0.24635 | 0.0 | 0.10 Output | 0.00022063 | 0.00022063 | 0.00022063 | 0.0 | 0.00 Modify | 1.3839 | 1.3839 | 1.3839 | 0.0 | 0.55 Other | | 0.1696 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702898.0 ave 702898 max 702898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702898 Ave neighs/atom = 87.862250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929223506921, Press = 1.28215879395653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -59177.329 -59177.329 -59472.757 -59472.757 285.72701 285.72701 45217.346 45217.346 -3466.2296 -3466.2296 33000 -59172.154 -59172.154 -59476.471 -59476.471 294.32506 294.32506 45194.285 45194.285 -1185.2851 -1185.2851 Loop time of 274.077 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.132 hours/ns, 3.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.1 | 272.1 | 272.1 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2605 | 0.2605 | 0.2605 | 0.0 | 0.10 Output | 0.00022329 | 0.00022329 | 0.00022329 | 0.0 | 0.00 Modify | 1.5315 | 1.5315 | 1.5315 | 0.0 | 0.56 Other | | 0.18 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702960.0 ave 702960 max 702960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702960 Ave neighs/atom = 87.870000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941925838304, Press = 2.75216247306414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -59172.154 -59172.154 -59476.471 -59476.471 294.32506 294.32506 45194.285 45194.285 -1185.2851 -1185.2851 34000 -59169.004 -59169.004 -59472.09 -59472.09 293.13356 293.13356 45177.036 45177.036 663.14055 663.14055 Loop time of 268.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.321 ns/day, 74.664 hours/ns, 3.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.85 | 266.85 | 266.85 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25712 | 0.25712 | 0.25712 | 0.0 | 0.10 Output | 0.00022992 | 0.00022992 | 0.00022992 | 0.0 | 0.00 Modify | 1.5013 | 1.5013 | 1.5013 | 0.0 | 0.56 Other | | 0.1774 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703042.0 ave 703042 max 703042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703042 Ave neighs/atom = 87.880250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952240386814, Press = 1.96203218386414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -59169.004 -59169.004 -59472.09 -59472.09 293.13356 293.13356 45177.036 45177.036 663.14055 663.14055 35000 -59171.425 -59171.425 -59471.398 -59471.398 290.12217 290.12217 45177.932 45177.932 602.25808 602.25808 Loop time of 263.127 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.091 hours/ns, 3.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.25 | 261.25 | 261.25 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25232 | 0.25232 | 0.25232 | 0.0 | 0.10 Output | 0.00023467 | 0.00023467 | 0.00023467 | 0.0 | 0.00 Modify | 1.4544 | 1.4544 | 1.4544 | 0.0 | 0.55 Other | | 0.1736 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703876.0 ave 703876 max 703876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703876 Ave neighs/atom = 87.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999422633814, Press = 0.877362835092849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -59171.425 -59171.425 -59471.398 -59471.398 290.12217 290.12217 45177.932 45177.932 602.25808 602.25808 36000 -59165.465 -59165.465 -59473.613 -59473.613 298.02898 298.02898 45183.928 45183.928 48.382515 48.382515 Loop time of 267.386 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.274 hours/ns, 3.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.44 | 265.44 | 265.44 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26085 | 0.26085 | 0.26085 | 0.0 | 0.10 Output | 0.00022263 | 0.00022263 | 0.00022263 | 0.0 | 0.00 Modify | 1.511 | 1.511 | 1.511 | 0.0 | 0.57 Other | | 0.1782 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703790.0 ave 703790 max 703790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703790 Ave neighs/atom = 87.973750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031060775224, Press = 0.665975375487018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -59165.465 -59165.465 -59473.613 -59473.613 298.02898 298.02898 45183.928 45183.928 48.382515 48.382515 37000 -59174.62 -59174.62 -59475.108 -59475.108 290.62067 290.62067 45182.856 45182.856 -78.639633 -78.639633 Loop time of 261.638 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.677 hours/ns, 3.822 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 | 259.76 | 259.76 | 259.76 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25397 | 0.25397 | 0.25397 | 0.0 | 0.10 Output | 0.00027885 | 0.00027885 | 0.00027885 | 0.0 | 0.00 Modify | 1.4494 | 1.4494 | 1.4494 | 0.0 | 0.55 Other | | 0.174 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703466.0 ave 703466 max 703466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703466 Ave neighs/atom = 87.933250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.043475705838, Press = 0.639133923417204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -59174.62 -59174.62 -59475.108 -59475.108 290.62067 290.62067 45182.856 45182.856 -78.639633 -78.639633 38000 -59165.384 -59165.384 -59471.553 -59471.553 296.11504 296.11504 45187.138 45187.138 -193.45098 -193.45098 Loop time of 266.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.072 hours/ns, 3.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.75 | 264.75 | 264.75 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25587 | 0.25587 | 0.25587 | 0.0 | 0.10 Output | 0.00022485 | 0.00022485 | 0.00022485 | 0.0 | 0.00 Modify | 1.4795 | 1.4795 | 1.4795 | 0.0 | 0.55 Other | | 0.1775 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703430.0 ave 703430 max 703430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703430 Ave neighs/atom = 87.928750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065748109518, Press = 0.585254796006033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -59165.384 -59165.384 -59471.553 -59471.553 296.11504 296.11504 45187.138 45187.138 -193.45098 -193.45098 39000 -59169.417 -59169.417 -59473.587 -59473.587 294.18165 294.18165 45184.373 45184.373 -10.32976 -10.32976 Loop time of 263.033 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.065 hours/ns, 3.802 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.14 | 261.14 | 261.14 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25476 | 0.25476 | 0.25476 | 0.0 | 0.10 Output | 0.00022624 | 0.00022624 | 0.00022624 | 0.0 | 0.00 Modify | 1.4655 | 1.4655 | 1.4655 | 0.0 | 0.56 Other | | 0.175 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703418.0 ave 703418 max 703418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703418 Ave neighs/atom = 87.927250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066957348154, Press = 0.874708787970544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -59169.417 -59169.417 -59473.587 -59473.587 294.18165 294.18165 45184.373 45184.373 -10.32976 -10.32976 40000 -59167.853 -59167.853 -59472.374 -59472.374 294.52135 294.52135 45178.953 45178.953 645.48158 645.48158 Loop time of 263.863 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.295 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.97 | 261.97 | 261.97 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25434 | 0.25434 | 0.25434 | 0.0 | 0.10 Output | 0.00022629 | 0.00022629 | 0.00022629 | 0.0 | 0.00 Modify | 1.4587 | 1.4587 | 1.4587 | 0.0 | 0.55 Other | | 0.175 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703426.0 ave 703426 max 703426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703426 Ave neighs/atom = 87.928250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111833099245, Press = 0.802507381275166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -59167.853 -59167.853 -59472.374 -59472.374 294.52135 294.52135 45178.953 45178.953 645.48158 645.48158 41000 -59167.793 -59167.793 -59476.891 -59476.891 298.94809 298.94809 45174.051 45174.051 858.32698 858.32698 Loop time of 268.129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.322 ns/day, 74.480 hours/ns, 3.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.19 | 266.19 | 266.19 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26203 | 0.26203 | 0.26203 | 0.0 | 0.10 Output | 0.00028304 | 0.00028304 | 0.00028304 | 0.0 | 0.00 Modify | 1.5005 | 1.5005 | 1.5005 | 0.0 | 0.56 Other | | 0.1775 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703728.0 ave 703728 max 703728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703728 Ave neighs/atom = 87.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116557092761, Press = 0.261064325224492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -59167.793 -59167.793 -59476.891 -59476.891 298.94809 298.94809 45174.051 45174.051 858.32698 858.32698 42000 -59169.881 -59169.881 -59473.098 -59473.098 293.26 293.26 45183.631 45183.631 -42.827138 -42.827138 Loop time of 261.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.508 hours/ns, 3.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.15 | 259.15 | 259.15 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25422 | 0.25422 | 0.25422 | 0.0 | 0.10 Output | 0.0002777 | 0.0002777 | 0.0002777 | 0.0 | 0.00 Modify | 1.4496 | 1.4496 | 1.4496 | 0.0 | 0.56 Other | | 0.1741 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703692.0 ave 703692 max 703692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703692 Ave neighs/atom = 87.961500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157066125503, Press = -0.777080895158333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -59169.881 -59169.881 -59473.098 -59473.098 293.26 293.26 45183.631 45183.631 -42.827138 -42.827138 43000 -59165.346 -59165.346 -59471.078 -59471.078 295.69322 295.69322 45209.556 45209.556 -2297.9238 -2297.9238 Loop time of 259.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.086 hours/ns, 3.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.66 | 257.66 | 257.66 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25235 | 0.25235 | 0.25235 | 0.0 | 0.10 Output | 0.00022825 | 0.00022825 | 0.00022825 | 0.0 | 0.00 Modify | 1.4271 | 1.4271 | 1.4271 | 0.0 | 0.55 Other | | 0.1724 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703342.0 ave 703342 max 703342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703342 Ave neighs/atom = 87.917750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157569105892, Press = -0.833776880333602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -59165.346 -59165.346 -59471.078 -59471.078 295.69322 295.69322 45209.556 45209.556 -2297.9238 -2297.9238 44000 -59171.741 -59171.741 -59474.709 -59474.709 293.01951 293.01951 45219.042 45219.042 -3484.5173 -3484.5173 Loop time of 263.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.115 hours/ns, 3.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.34 | 261.34 | 261.34 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25602 | 0.25602 | 0.25602 | 0.0 | 0.10 Output | 0.00027807 | 0.00027807 | 0.00027807 | 0.0 | 0.00 Modify | 1.4424 | 1.4424 | 1.4424 | 0.0 | 0.55 Other | | 0.1731 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702976.0 ave 702976 max 702976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702976 Ave neighs/atom = 87.872000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167387215105, Press = 0.660298220923798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -59171.741 -59171.741 -59474.709 -59474.709 293.01951 293.01951 45219.042 45219.042 -3484.5173 -3484.5173 45000 -59163.825 -59163.825 -59471.294 -59471.294 297.37266 297.37266 45200.837 45200.837 -1532.6203 -1532.6203 Loop time of 270.434 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.121 hours/ns, 3.698 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 | 268.49 | 268.49 | 268.49 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26366 | 0.26366 | 0.26366 | 0.0 | 0.10 Output | 0.00022794 | 0.00022794 | 0.00022794 | 0.0 | 0.00 Modify | 1.5037 | 1.5037 | 1.5037 | 0.0 | 0.56 Other | | 0.1786 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 702606.0 ave 702606 max 702606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702606 Ave neighs/atom = 87.825750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.196166931581, Press = 2.11413373352595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -59163.825 -59163.825 -59471.294 -59471.294 297.37266 297.37266 45200.837 45200.837 -1532.6203 -1532.6203 46000 -59172.222 -59172.222 -59476.303 -59476.303 294.09618 294.09618 45174.83 45174.83 689.06578 689.06578 Loop time of 258.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.849 hours/ns, 3.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.8 | 256.8 | 256.8 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25113 | 0.25113 | 0.25113 | 0.0 | 0.10 Output | 0.00027172 | 0.00027172 | 0.00027172 | 0.0 | 0.00 Modify | 1.4269 | 1.4269 | 1.4269 | 0.0 | 0.55 Other | | 0.1729 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703264.0 ave 703264 max 703264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703264 Ave neighs/atom = 87.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225167520117, Press = 1.28702087585777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -59172.222 -59172.222 -59476.303 -59476.303 294.09618 294.09618 45174.83 45174.83 689.06578 689.06578 47000 -59168.797 -59168.797 -59471.485 -59471.485 292.74892 292.74892 45178.824 45178.824 516.83811 516.83811 Loop time of 268.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.322 ns/day, 74.450 hours/ns, 3.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.09 | 266.09 | 266.09 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25932 | 0.25932 | 0.25932 | 0.0 | 0.10 Output | 0.00027769 | 0.00027769 | 0.00027769 | 0.0 | 0.00 Modify | 1.4901 | 1.4901 | 1.4901 | 0.0 | 0.56 Other | | 0.1751 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703542.0 ave 703542 max 703542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703542 Ave neighs/atom = 87.942750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.237516228342, Press = 0.458428960752845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -59168.797 -59168.797 -59471.485 -59471.485 292.74892 292.74892 45178.824 45178.824 516.83811 516.83811 48000 -59165.41 -59165.41 -59470.191 -59470.191 294.77264 294.77264 45181.907 45181.907 379.72819 379.72819 Loop time of 256.699 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.305 hours/ns, 3.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.88 | 254.88 | 254.88 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2496 | 0.2496 | 0.2496 | 0.0 | 0.10 Output | 0.00027111 | 0.00027111 | 0.00027111 | 0.0 | 0.00 Modify | 1.3957 | 1.3957 | 1.3957 | 0.0 | 0.54 Other | | 0.1702 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703924.0 ave 703924 max 703924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703924 Ave neighs/atom = 87.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.233670269364, Press = 0.271234131319709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -59165.41 -59165.41 -59470.191 -59470.191 294.77264 294.77264 45181.907 45181.907 379.72819 379.72819 49000 -59172.935 -59172.935 -59474.338 -59474.338 291.50558 291.50558 45180.614 45180.614 211.02049 211.02049 Loop time of 262.397 on 1 procs for 1000 steps with 8000 atoms Performance: 0.329 ns/day, 72.888 hours/ns, 3.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.51 | 260.51 | 260.51 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25456 | 0.25456 | 0.25456 | 0.0 | 0.10 Output | 0.00022206 | 0.00022206 | 0.00022206 | 0.0 | 0.00 Modify | 1.4563 | 1.4563 | 1.4563 | 0.0 | 0.56 Other | | 0.1749 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 703610.0 ave 703610 max 703610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703610 Ave neighs/atom = 87.951250 Neighbor list builds = 0 Dangerous builds = 0 45184.0216242042 LAMMPS calculation completed