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 = 5.4321148 5.4321148 5.4321148 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.321148 54.321148 54.321148) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.321148 54.321148 54.321148) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160290.147365521 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_501246546792_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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36686.521 -36686.521 -37030.982 -37030.982 333.15 333.15 160290.15 160290.15 2295.3711 2295.3711 1000 -36317.081 -36317.081 -36672.445 -36672.445 343.69505 343.69505 161261.52 161261.52 -242.94097 -242.94097 Loop time of 108.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.794 ns/day, 30.211 hours/ns, 9.195 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.35 | 107.35 | 107.35 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096055 | 0.096055 | 0.096055 | 0.0 | 0.09 Output | 0.00055911 | 0.00055911 | 0.00055911 | 0.0 | 0.00 Modify | 1.172 | 1.172 | 1.172 | 0.0 | 1.08 Other | | 0.1372 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36317.081 -36317.081 -36672.445 -36672.445 343.69505 343.69505 161261.52 161261.52 -242.94097 -242.94097 2000 -36348.844 -36348.844 -36695.529 -36695.529 335.30081 335.30081 161249.02 161249.02 -161.42514 -161.42514 Loop time of 108.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.793 ns/day, 30.267 hours/ns, 9.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.56 | 107.56 | 107.56 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095219 | 0.095219 | 0.095219 | 0.0 | 0.09 Output | 0.00026037 | 0.00026037 | 0.00026037 | 0.0 | 0.00 Modify | 1.1706 | 1.1706 | 1.1706 | 0.0 | 1.07 Other | | 0.1346 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223906.0 ave 223906 max 223906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223906 Ave neighs/atom = 27.988250 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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36348.844 -36348.844 -36695.529 -36695.529 335.30081 335.30081 161249.02 161249.02 -161.42514 -161.42514 3000 -36338.719 -36338.719 -36675.977 -36675.977 326.18348 326.18348 161126.29 161126.29 318.53917 318.53917 Loop time of 109.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.792 ns/day, 30.318 hours/ns, 9.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.75 | 107.75 | 107.75 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095891 | 0.095891 | 0.095891 | 0.0 | 0.09 Output | 0.00026277 | 0.00026277 | 0.00026277 | 0.0 | 0.00 Modify | 1.1689 | 1.1689 | 1.1689 | 0.0 | 1.07 Other | | 0.1344 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 27.992750 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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36338.719 -36338.719 -36675.977 -36675.977 326.18348 326.18348 161126.29 161126.29 318.53917 318.53917 4000 -36337.381 -36337.381 -36685.867 -36685.867 337.04314 337.04314 161225.17 161225.17 -115.8645 -115.8645 Loop time of 108.427 on 1 procs for 1000 steps with 8000 atoms Performance: 0.797 ns/day, 30.119 hours/ns, 9.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.02 | 107.02 | 107.02 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095125 | 0.095125 | 0.095125 | 0.0 | 0.09 Output | 0.00025994 | 0.00025994 | 0.00025994 | 0.0 | 0.00 Modify | 1.1753 | 1.1753 | 1.1753 | 0.0 | 1.08 Other | | 0.1338 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223906.0 ave 223906 max 223906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223906 Ave neighs/atom = 27.988250 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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36337.381 -36337.381 -36685.867 -36685.867 337.04314 337.04314 161225.17 161225.17 -115.8645 -115.8645 5000 -36346.825 -36346.825 -36688.984 -36688.984 330.92305 330.92305 161203.88 161203.88 87.848589 87.848589 Loop time of 108.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.795 ns/day, 30.183 hours/ns, 9.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.25 | 107.25 | 107.25 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095103 | 0.095103 | 0.095103 | 0.0 | 0.09 Output | 0.00021316 | 0.00021316 | 0.00021316 | 0.0 | 0.00 Modify | 1.1766 | 1.1766 | 1.1766 | 0.0 | 1.08 Other | | 0.1338 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 27.991750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.500602675262, Press = -143.344941842964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36346.825 -36346.825 -36688.984 -36688.984 330.92305 330.92305 161203.88 161203.88 87.848589 87.848589 6000 -36334.626 -36334.626 -36685.879 -36685.879 339.71811 339.71811 161244.47 161244.47 -166.78636 -166.78636 Loop time of 108.824 on 1 procs for 1000 steps with 8000 atoms Performance: 0.794 ns/day, 30.229 hours/ns, 9.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.4 | 107.4 | 107.4 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093763 | 0.093763 | 0.093763 | 0.0 | 0.09 Output | 0.00017108 | 0.00017108 | 0.00017108 | 0.0 | 0.00 Modify | 1.1971 | 1.1971 | 1.1971 | 0.0 | 1.10 Other | | 0.1349 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 27.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789403940491, Press = -11.5793946796305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36334.626 -36334.626 -36685.879 -36685.879 339.71811 339.71811 161244.47 161244.47 -166.78636 -166.78636 7000 -36346.207 -36346.207 -36677.524 -36677.524 320.43764 320.43764 161304.44 161304.44 -725.45035 -725.45035 Loop time of 108.856 on 1 procs for 1000 steps with 8000 atoms Performance: 0.794 ns/day, 30.238 hours/ns, 9.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.43 | 107.43 | 107.43 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093548 | 0.093548 | 0.093548 | 0.0 | 0.09 Output | 0.00020544 | 0.00020544 | 0.00020544 | 0.0 | 0.00 Modify | 1.1992 | 1.1992 | 1.1992 | 0.0 | 1.10 Other | | 0.1352 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 27.991750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946311036579, Press = 1.20789922944707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36346.207 -36346.207 -36677.524 -36677.524 320.43764 320.43764 161304.44 161304.44 -725.45035 -725.45035 8000 -36339.266 -36339.266 -36678.624 -36678.624 328.21382 328.21382 161037.17 161037.17 887.5001 887.5001 Loop time of 105.066 on 1 procs for 1000 steps with 8000 atoms Performance: 0.822 ns/day, 29.185 hours/ns, 9.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.7 | 103.7 | 103.7 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091568 | 0.091568 | 0.091568 | 0.0 | 0.09 Output | 0.00020907 | 0.00020907 | 0.00020907 | 0.0 | 0.00 Modify | 1.1467 | 1.1467 | 1.1467 | 0.0 | 1.09 Other | | 0.1287 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223878.0 ave 223878 max 223878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223878 Ave neighs/atom = 27.984750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152352419875, Press = 3.56925537577928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36339.266 -36339.266 -36678.624 -36678.624 328.21382 328.21382 161037.17 161037.17 887.5001 887.5001 9000 -36341.425 -36341.425 -36676.963 -36676.963 324.52035 324.52035 161210.51 161210.51 -176.45891 -176.45891 Loop time of 105.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.823 ns/day, 29.171 hours/ns, 9.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.65 | 103.65 | 103.65 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091119 | 0.091119 | 0.091119 | 0.0 | 0.09 Output | 0.00020906 | 0.00020906 | 0.00020906 | 0.0 | 0.00 Modify | 1.1464 | 1.1464 | 1.1464 | 0.0 | 1.09 Other | | 0.1287 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223908.0 ave 223908 max 223908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223908 Ave neighs/atom = 27.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038485306528, Press = -7.86642230336301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36341.425 -36341.425 -36676.963 -36676.963 324.52035 324.52035 161210.51 161210.51 -176.45891 -176.45891 10000 -36345.388 -36345.388 -36688.984 -36688.984 332.31393 332.31393 161258.88 161258.88 -169.17167 -169.17167 Loop time of 105.052 on 1 procs for 1000 steps with 8000 atoms Performance: 0.822 ns/day, 29.181 hours/ns, 9.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.69 | 103.69 | 103.69 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090697 | 0.090697 | 0.090697 | 0.0 | 0.09 Output | 0.00018023 | 0.00018023 | 0.00018023 | 0.0 | 0.00 Modify | 1.1463 | 1.1463 | 1.1463 | 0.0 | 1.09 Other | | 0.1288 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223886.0 ave 223886 max 223886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223886 Ave neighs/atom = 27.985750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0854734173, Press = -1.35931124547776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36345.388 -36345.388 -36688.984 -36688.984 332.31393 332.31393 161258.88 161258.88 -169.17167 -169.17167 11000 -36333.141 -36333.141 -36683.732 -36683.732 339.07817 339.07817 161195.54 161195.54 257.718 257.718 Loop time of 104.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.824 ns/day, 29.139 hours/ns, 9.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090685 | 0.090685 | 0.090685 | 0.0 | 0.09 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 1.1445 | 1.1445 | 1.1445 | 0.0 | 1.09 Other | | 0.1281 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223922.0 ave 223922 max 223922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223922 Ave neighs/atom = 27.990250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156408525399, Press = -0.884243159103239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36333.141 -36333.141 -36683.732 -36683.732 339.07817 339.07817 161195.54 161195.54 257.718 257.718 12000 -36342.217 -36342.217 -36677.538 -36677.538 324.31054 324.31054 161090.2 161090.2 708.94635 708.94635 Loop time of 104.913 on 1 procs for 1000 steps with 8000 atoms Performance: 0.824 ns/day, 29.143 hours/ns, 9.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.55 | 103.55 | 103.55 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091057 | 0.091057 | 0.091057 | 0.0 | 0.09 Output | 0.00017965 | 0.00017965 | 0.00017965 | 0.0 | 0.00 Modify | 1.1447 | 1.1447 | 1.1447 | 0.0 | 1.09 Other | | 0.1288 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223912.0 ave 223912 max 223912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223912 Ave neighs/atom = 27.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381083817628, Press = -2.14835607795089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36342.217 -36342.217 -36677.538 -36677.538 324.31054 324.31054 161090.2 161090.2 708.94635 708.94635 13000 -36337.476 -36337.476 -36678.51 -36678.51 329.83537 329.83537 161312.73 161312.73 -703.90496 -703.90496 Loop time of 104.933 on 1 procs for 1000 steps with 8000 atoms Performance: 0.823 ns/day, 29.148 hours/ns, 9.530 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.57 | 103.57 | 103.57 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090833 | 0.090833 | 0.090833 | 0.0 | 0.09 Output | 0.00017824 | 0.00017824 | 0.00017824 | 0.0 | 0.00 Modify | 1.1452 | 1.1452 | 1.1452 | 0.0 | 1.09 Other | | 0.1286 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223912.0 ave 223912 max 223912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223912 Ave neighs/atom = 27.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39662275131, Press = -3.32040419015845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36337.476 -36337.476 -36678.51 -36678.51 329.83537 329.83537 161312.73 161312.73 -703.90496 -703.90496 14000 -36342.366 -36342.366 -36681.935 -36681.935 328.41888 328.41888 161237.08 161237.08 -111.36331 -111.36331 Loop time of 104.947 on 1 procs for 1000 steps with 8000 atoms Performance: 0.823 ns/day, 29.152 hours/ns, 9.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.58 | 103.58 | 103.58 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090786 | 0.090786 | 0.090786 | 0.0 | 0.09 Output | 0.00017608 | 0.00017608 | 0.00017608 | 0.0 | 0.00 Modify | 1.1447 | 1.1447 | 1.1447 | 0.0 | 1.09 Other | | 0.1284 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223904.0 ave 223904 max 223904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223904 Ave neighs/atom = 27.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420253655405, Press = 1.03512137220119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36342.366 -36342.366 -36681.935 -36681.935 328.41888 328.41888 161237.08 161237.08 -111.36331 -111.36331 15000 -36339.033 -36339.033 -36678.362 -36678.362 328.18637 328.18637 161101.6 161101.6 748.30343 748.30343 Loop time of 92.2096 on 1 procs for 1000 steps with 8000 atoms Performance: 0.937 ns/day, 25.614 hours/ns, 10.845 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 | 91.01 | 91.01 | 91.01 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080143 | 0.080143 | 0.080143 | 0.0 | 0.09 Output | 9.7643e-05 | 9.7643e-05 | 9.7643e-05 | 0.0 | 0.00 Modify | 1.006 | 1.006 | 1.006 | 0.0 | 1.09 Other | | 0.1132 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223908.0 ave 223908 max 223908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223908 Ave neighs/atom = 27.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4199094942, Press = -0.442439322744419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36339.033 -36339.033 -36678.362 -36678.362 328.18637 328.18637 161101.6 161101.6 748.30343 748.30343 16000 -36340.784 -36340.784 -36682.399 -36682.399 330.39773 330.39773 161243.22 161243.22 -176.31911 -176.31911 Loop time of 50.4765 on 1 procs for 1000 steps with 8000 atoms Performance: 1.712 ns/day, 14.021 hours/ns, 19.811 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 | 49.819 | 49.819 | 49.819 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.09 Output | 0.00011627 | 0.00011627 | 0.00011627 | 0.0 | 0.00 Modify | 0.55116 | 0.55116 | 0.55116 | 0.0 | 1.09 Other | | 0.06228 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223910.0 ave 223910 max 223910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223910 Ave neighs/atom = 27.988750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.348835350781, Press = -3.54826989018501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36340.784 -36340.784 -36682.399 -36682.399 330.39773 330.39773 161243.22 161243.22 -176.31911 -176.31911 17000 -36348.954 -36348.954 -36687.354 -36687.354 327.28787 327.28787 161267.17 161267.17 -421.22993 -421.22993 Loop time of 50.4924 on 1 procs for 1000 steps with 8000 atoms Performance: 1.711 ns/day, 14.026 hours/ns, 19.805 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 | 49.835 | 49.835 | 49.835 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043851 | 0.043851 | 0.043851 | 0.0 | 0.09 Output | 8.5318e-05 | 8.5318e-05 | 8.5318e-05 | 0.0 | 0.00 Modify | 0.551 | 0.551 | 0.551 | 0.0 | 1.09 Other | | 0.06199 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223882.0 ave 223882 max 223882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223882 Ave neighs/atom = 27.985250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.266129966817, Press = -0.432006402095882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36348.954 -36348.954 -36687.354 -36687.354 327.28787 327.28787 161267.17 161267.17 -421.22993 -421.22993 18000 -36340.135 -36340.135 -36683.776 -36683.776 332.35665 332.35665 161177.28 161177.28 274.35807 274.35807 Loop time of 50.6939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.704 ns/day, 14.082 hours/ns, 19.726 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 | 50.027 | 50.027 | 50.027 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044056 | 0.044056 | 0.044056 | 0.0 | 0.09 Output | 0.00020297 | 0.00020297 | 0.00020297 | 0.0 | 0.00 Modify | 0.55726 | 0.55726 | 0.55726 | 0.0 | 1.10 Other | | 0.06556 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223908.0 ave 223908 max 223908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223908 Ave neighs/atom = 27.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181818871331, Press = -0.954926778658918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36340.135 -36340.135 -36683.776 -36683.776 332.35665 332.35665 161177.28 161177.28 274.35807 274.35807 19000 -36350.644 -36350.644 -36693.218 -36693.218 331.32481 331.32481 161190.12 161190.12 106.82867 106.82867 Loop time of 91.6254 on 1 procs for 1000 steps with 8000 atoms Performance: 0.943 ns/day, 25.451 hours/ns, 10.914 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 | 90.427 | 90.427 | 90.427 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079274 | 0.079274 | 0.079274 | 0.0 | 0.09 Output | 0.00022085 | 0.00022085 | 0.00022085 | 0.0 | 0.00 Modify | 1.0039 | 1.0039 | 1.0039 | 0.0 | 1.10 Other | | 0.1151 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 27.991250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.089195950305, Press = -0.873443901447539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36350.644 -36350.644 -36693.218 -36693.218 331.32481 331.32481 161190.12 161190.12 106.82867 106.82867 20000 -36343.223 -36343.223 -36684.341 -36684.341 329.91604 329.91604 161299.74 161299.74 -652.64957 -652.64957 Loop time of 105.475 on 1 procs for 1000 steps with 8000 atoms Performance: 0.819 ns/day, 29.299 hours/ns, 9.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.1 | 104.1 | 104.1 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090643 | 0.090643 | 0.090643 | 0.0 | 0.09 Output | 0.00029814 | 0.00029814 | 0.00029814 | 0.0 | 0.00 Modify | 1.153 | 1.153 | 1.153 | 0.0 | 1.09 Other | | 0.1288 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 27.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073529774796, Press = -0.846878778654491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36343.223 -36343.223 -36684.341 -36684.341 329.91604 329.91604 161299.74 161299.74 -652.64957 -652.64957 21000 -36343.675 -36343.675 -36681.21 -36681.21 326.45083 326.45083 161204.24 161204.24 -20.947701 -20.947701 Loop time of 105.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.822 ns/day, 29.207 hours/ns, 9.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.78 | 103.78 | 103.78 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091167 | 0.091167 | 0.091167 | 0.0 | 0.09 Output | 0.00020787 | 0.00020787 | 0.00020787 | 0.0 | 0.00 Modify | 1.1485 | 1.1485 | 1.1485 | 0.0 | 1.09 Other | | 0.1275 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223906.0 ave 223906 max 223906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223906 Ave neighs/atom = 27.988250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029016907349, Press = 0.74265422952985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36343.675 -36343.675 -36681.21 -36681.21 326.45083 326.45083 161204.24 161204.24 -20.947701 -20.947701 22000 -36340.897 -36340.897 -36690.094 -36690.094 337.72963 337.72963 161178.97 161178.97 205.5669 205.5669 Loop time of 105.163 on 1 procs for 1000 steps with 8000 atoms Performance: 0.822 ns/day, 29.212 hours/ns, 9.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.8 | 103.8 | 103.8 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09023 | 0.09023 | 0.09023 | 0.0 | 0.09 Output | 0.0002081 | 0.0002081 | 0.0002081 | 0.0 | 0.00 Modify | 1.1479 | 1.1479 | 1.1479 | 0.0 | 1.09 Other | | 0.1274 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223914.0 ave 223914 max 223914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223914 Ave neighs/atom = 27.989250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073803190839, Press = -1.24906371603603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36340.897 -36340.897 -36690.094 -36690.094 337.72963 337.72963 161178.97 161178.97 205.5669 205.5669 23000 -36338.885 -36338.885 -36687.562 -36687.562 337.22782 337.22782 161333.91 161333.91 -632.03374 -632.03374 Loop time of 105.218 on 1 procs for 1000 steps with 8000 atoms Performance: 0.821 ns/day, 29.227 hours/ns, 9.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.85 | 103.85 | 103.85 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090879 | 0.090879 | 0.090879 | 0.0 | 0.09 Output | 0.00020053 | 0.00020053 | 0.00020053 | 0.0 | 0.00 Modify | 1.1483 | 1.1483 | 1.1483 | 0.0 | 1.09 Other | | 0.1274 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 27.990750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079740676509, Press = -1.47899942912241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36338.885 -36338.885 -36687.562 -36687.562 337.22782 337.22782 161333.91 161333.91 -632.03374 -632.03374 24000 -36343.568 -36343.568 -36689.097 -36689.097 334.18235 334.18235 161304.36 161304.36 -524.4601 -524.4601 Loop time of 105.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.819 ns/day, 29.305 hours/ns, 9.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 104.13 | 104.13 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090776 | 0.090776 | 0.090776 | 0.0 | 0.09 Output | 0.00018098 | 0.00018098 | 0.00018098 | 0.0 | 0.00 Modify | 1.1502 | 1.1502 | 1.1502 | 0.0 | 1.09 Other | | 0.1274 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223920.0 ave 223920 max 223920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223920 Ave neighs/atom = 27.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178816146205, Press = 0.453648299550875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36343.568 -36343.568 -36689.097 -36689.097 334.18235 334.18235 161304.36 161304.36 -524.4601 -524.4601 25000 -36341.928 -36341.928 -36682.834 -36682.834 329.71153 329.71153 161179.82 161179.82 40.19384 40.19384 Loop time of 105.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.819 ns/day, 29.307 hours/ns, 9.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 104.13 | 104.13 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090755 | 0.090755 | 0.090755 | 0.0 | 0.09 Output | 0.00021423 | 0.00021423 | 0.00021423 | 0.0 | 0.00 Modify | 1.1509 | 1.1509 | 1.1509 | 0.0 | 1.09 Other | | 0.1279 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223952.0 ave 223952 max 223952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223952 Ave neighs/atom = 27.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.138760167572, Press = -0.534492130498921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36341.928 -36341.928 -36682.834 -36682.834 329.71153 329.71153 161179.82 161179.82 40.19384 40.19384 26000 -36335.617 -36335.617 -36688.478 -36688.478 341.27364 341.27364 161189.23 161189.23 333.28754 333.28754 Loop time of 105.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.821 ns/day, 29.215 hours/ns, 9.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.81 | 103.81 | 103.81 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09071 | 0.09071 | 0.09071 | 0.0 | 0.09 Output | 0.00020186 | 0.00020186 | 0.00020186 | 0.0 | 0.00 Modify | 1.1476 | 1.1476 | 1.1476 | 0.0 | 1.09 Other | | 0.1276 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 27.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.147293191466, Press = -0.480516316413465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36335.617 -36335.617 -36688.478 -36688.478 341.27364 341.27364 161189.23 161189.23 333.28754 333.28754 27000 -36342.819 -36342.819 -36685.927 -36685.927 331.84115 331.84115 161276.5 161276.5 -358.3174 -358.3174 Loop time of 105.439 on 1 procs for 1000 steps with 8000 atoms Performance: 0.819 ns/day, 29.289 hours/ns, 9.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.07 | 104.07 | 104.07 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090473 | 0.090473 | 0.090473 | 0.0 | 0.09 Output | 0.00020161 | 0.00020161 | 0.00020161 | 0.0 | 0.00 Modify | 1.1499 | 1.1499 | 1.1499 | 0.0 | 1.09 Other | | 0.1275 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 27.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172779721629, Press = -0.701939932132967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.8 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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36342.819 -36342.819 -36685.927 -36685.927 331.84115 331.84115 161276.5 161276.5 -358.3174 -358.3174 28000 -36348.055 -36348.055 -36686.765 -36686.765 327.58731 327.58731 161203.62 161203.62 46.787155 46.787155 Loop time of 105.304 on 1 procs for 1000 steps with 8000 atoms Performance: 0.820 ns/day, 29.251 hours/ns, 9.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.94 | 103.94 | 103.94 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090851 | 0.090851 | 0.090851 | 0.0 | 0.09 Output | 0.00020217 | 0.00020217 | 0.00020217 | 0.0 | 0.00 Modify | 1.1481 | 1.1481 | 1.1481 | 0.0 | 1.09 Other | | 0.1276 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 27.993000 Neighbor list builds = 0 Dangerous builds = 0 161214.229776353 LAMMPS calculation completed