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 = 5.4312308 5.4312308 5.4312308 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160211.897623003 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_245095684871_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36781.552 -36781.552 -37043.297 -37043.297 253.15 253.15 160211.9 160211.9 1745.026 1745.026 1000 -36493.977 -36493.977 -36753.722 -36753.722 251.21511 251.21511 159900.02 159900.02 -122.66912 -122.66912 Loop time of 53.6888 on 1 procs for 1000 steps with 8000 atoms Performance: 1.609 ns/day, 14.914 hours/ns, 18.626 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 | 53.009 | 53.009 | 53.009 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046774 | 0.046774 | 0.046774 | 0.0 | 0.09 Output | 0.0003596 | 0.0003596 | 0.0003596 | 0.0 | 0.00 Modify | 0.56745 | 0.56745 | 0.56745 | 0.0 | 1.06 Other | | 0.06547 | | | 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: 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36493.977 -36493.977 -36753.722 -36753.722 251.21511 251.21511 159900.02 159900.02 -122.66912 -122.66912 2000 -36522.57 -36522.57 -36773.139 -36773.139 242.34125 242.34125 159992.7 159992.7 -423.66448 -423.66448 Loop time of 53.9157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.603 ns/day, 14.977 hours/ns, 18.547 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 | 53.239 | 53.239 | 53.239 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 0.09 Output | 0.00015899 | 0.00015899 | 0.00015899 | 0.0 | 0.00 Modify | 0.56581 | 0.56581 | 0.56581 | 0.0 | 1.05 Other | | 0.06449 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226570.0 ave 226570 max 226570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226570 Ave neighs/atom = 28.321250 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36522.57 -36522.57 -36773.139 -36773.139 242.34125 242.34125 159992.7 159992.7 -423.66448 -423.66448 3000 -36503.66 -36503.66 -36770.74 -36770.74 258.31019 258.31019 160251.49 160251.49 -1728.2953 -1728.2953 Loop time of 53.8264 on 1 procs for 1000 steps with 8000 atoms Performance: 1.605 ns/day, 14.952 hours/ns, 18.578 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 | 53.148 | 53.148 | 53.148 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046626 | 0.046626 | 0.046626 | 0.0 | 0.09 Output | 0.00015889 | 0.00015889 | 0.00015889 | 0.0 | 0.00 Modify | 0.56674 | 0.56674 | 0.56674 | 0.0 | 1.05 Other | | 0.06472 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5033.00 ave 5033 max 5033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226366.0 ave 226366 max 226366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226366 Ave neighs/atom = 28.295750 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36503.66 -36503.66 -36770.74 -36770.74 258.31019 258.31019 160251.49 160251.49 -1728.2953 -1728.2953 4000 -36516.29 -36516.29 -36778.308 -36778.308 253.41331 253.41331 160136.28 160136.28 -967.52175 -967.52175 Loop time of 53.7723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.607 ns/day, 14.937 hours/ns, 18.597 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 | 53.055 | 53.055 | 53.055 | 0.0 | 98.67 Neigh | 0.037881 | 0.037881 | 0.037881 | 0.0 | 0.07 Comm | 0.048679 | 0.048679 | 0.048679 | 0.0 | 0.09 Output | 0.00016099 | 0.00016099 | 0.00016099 | 0.0 | 0.00 Modify | 0.56634 | 0.56634 | 0.56634 | 0.0 | 1.05 Other | | 0.06434 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035.00 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226048.0 ave 226048 max 226048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226048 Ave neighs/atom = 28.256000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36516.29 -36516.29 -36778.308 -36778.308 253.41331 253.41331 160136.28 160136.28 -967.52175 -967.52175 5000 -36506.266 -36506.266 -36768.397 -36768.397 253.52279 253.52279 159924.69 159924.69 -187.01984 -187.01984 Loop time of 53.5077 on 1 procs for 1000 steps with 8000 atoms Performance: 1.615 ns/day, 14.863 hours/ns, 18.689 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 | 52.83 | 52.83 | 52.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046202 | 0.046202 | 0.046202 | 0.0 | 0.09 Output | 0.00012444 | 0.00012444 | 0.00012444 | 0.0 | 0.00 Modify | 0.56657 | 0.56657 | 0.56657 | 0.0 | 1.06 Other | | 0.06432 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5020.00 ave 5020 max 5020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225864.0 ave 225864 max 225864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225864 Ave neighs/atom = 28.233000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 261.971684411905, Press = -12.7765480130062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36506.266 -36506.266 -36768.397 -36768.397 253.52279 253.52279 159924.69 159924.69 -187.01984 -187.01984 6000 -36516.899 -36516.899 -36774.657 -36774.657 249.29374 249.29374 159763.83 159763.83 715.47694 715.47694 Loop time of 53.6937 on 1 procs for 1000 steps with 8000 atoms Performance: 1.609 ns/day, 14.915 hours/ns, 18.624 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 | 53.005 | 53.005 | 53.005 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046243 | 0.046243 | 0.046243 | 0.0 | 0.09 Output | 0.00012783 | 0.00012783 | 0.00012783 | 0.0 | 0.00 Modify | 0.57763 | 0.57763 | 0.57763 | 0.0 | 1.08 Other | | 0.06443 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041.00 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226368.0 ave 226368 max 226368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226368 Ave neighs/atom = 28.296000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.438628929783, Press = 25.8101436066741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36516.899 -36516.899 -36774.657 -36774.657 249.29374 249.29374 159763.83 159763.83 715.47694 715.47694 7000 -36509.742 -36509.742 -36771.424 -36771.424 253.08881 253.08881 159959.62 159959.62 -341.63589 -341.63589 Loop time of 53.5769 on 1 procs for 1000 steps with 8000 atoms Performance: 1.613 ns/day, 14.882 hours/ns, 18.665 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 | 52.889 | 52.889 | 52.889 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046432 | 0.046432 | 0.046432 | 0.0 | 0.09 Output | 0.00012081 | 0.00012081 | 0.00012081 | 0.0 | 0.00 Modify | 0.5768 | 0.5768 | 0.5768 | 0.0 | 1.08 Other | | 0.06435 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226406.0 ave 226406 max 226406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226406 Ave neighs/atom = 28.300750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364709331945, Press = -1.59037519719423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36509.742 -36509.742 -36771.424 -36771.424 253.08881 253.08881 159959.62 159959.62 -341.63589 -341.63589 8000 -36514.193 -36514.193 -36779.775 -36779.775 256.86086 256.86086 160085.56 160085.56 -719.23186 -719.23186 Loop time of 53.74 on 1 procs for 1000 steps with 8000 atoms Performance: 1.608 ns/day, 14.928 hours/ns, 18.608 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 | 53.056 | 53.056 | 53.056 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045211 | 0.045211 | 0.045211 | 0.0 | 0.08 Output | 0.00012869 | 0.00012869 | 0.00012869 | 0.0 | 0.00 Modify | 0.57423 | 0.57423 | 0.57423 | 0.0 | 1.07 Other | | 0.06411 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5029.00 ave 5029 max 5029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226112.0 ave 226112 max 226112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226112 Ave neighs/atom = 28.264000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327982302648, Press = -7.57151643017285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36514.193 -36514.193 -36779.775 -36779.775 256.86086 256.86086 160085.56 160085.56 -719.23186 -719.23186 9000 -36510.024 -36510.024 -36771.221 -36771.221 252.61928 252.61928 159824.85 159824.85 542.53599 542.53599 Loop time of 53.5137 on 1 procs for 1000 steps with 8000 atoms Performance: 1.615 ns/day, 14.865 hours/ns, 18.687 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 | 52.831 | 52.831 | 52.831 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.08 Output | 0.00012032 | 0.00012032 | 0.00012032 | 0.0 | 0.00 Modify | 0.57407 | 0.57407 | 0.57407 | 0.0 | 1.07 Other | | 0.06393 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5015.00 ave 5015 max 5015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226092.0 ave 226092 max 226092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226092 Ave neighs/atom = 28.261500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.277227521878, Press = 0.702198595498811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36510.024 -36510.024 -36771.221 -36771.221 252.61928 252.61928 159824.85 159824.85 542.53599 542.53599 10000 -36514.469 -36514.469 -36777.313 -36777.313 254.21336 254.21336 159918.54 159918.54 7.2311944 7.2311944 Loop time of 53.8562 on 1 procs for 1000 steps with 8000 atoms Performance: 1.604 ns/day, 14.960 hours/ns, 18.568 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 | 53.131 | 53.131 | 53.131 | 0.0 | 98.65 Neigh | 0.038171 | 0.038171 | 0.038171 | 0.0 | 0.07 Comm | 0.047467 | 0.047467 | 0.047467 | 0.0 | 0.09 Output | 0.00012094 | 0.00012094 | 0.00012094 | 0.0 | 0.00 Modify | 0.57536 | 0.57536 | 0.57536 | 0.0 | 1.07 Other | | 0.06389 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5029.00 ave 5029 max 5029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226332.0 ave 226332 max 226332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226332 Ave neighs/atom = 28.291500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.230017963566, Press = 2.03709918843568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36514.469 -36514.469 -36777.313 -36777.313 254.21336 254.21336 159918.54 159918.54 7.2311944 7.2311944 11000 -36510.878 -36510.878 -36773.187 -36773.187 253.69491 253.69491 159940.31 159940.31 -396.47313 -396.47313 Loop time of 53.7482 on 1 procs for 1000 steps with 8000 atoms Performance: 1.607 ns/day, 14.930 hours/ns, 18.605 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 | 53.065 | 53.065 | 53.065 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04514 | 0.04514 | 0.04514 | 0.0 | 0.08 Output | 0.00012115 | 0.00012115 | 0.00012115 | 0.0 | 0.00 Modify | 0.57389 | 0.57389 | 0.57389 | 0.0 | 1.07 Other | | 0.06383 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5029.00 ave 5029 max 5029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226270.0 ave 226270 max 226270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226270 Ave neighs/atom = 28.283750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.128504480663, Press = -1.10188310159809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36510.878 -36510.878 -36773.187 -36773.187 253.69491 253.69491 159940.31 159940.31 -396.47313 -396.47313 12000 -36511.193 -36511.193 -36774.514 -36774.514 254.67361 254.67361 160005.02 160005.02 -403.74276 -403.74276 Loop time of 53.5678 on 1 procs for 1000 steps with 8000 atoms Performance: 1.613 ns/day, 14.880 hours/ns, 18.668 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 | 52.882 | 52.882 | 52.882 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045462 | 0.045462 | 0.045462 | 0.0 | 0.08 Output | 0.00010502 | 0.00010502 | 0.00010502 | 0.0 | 0.00 Modify | 0.57623 | 0.57623 | 0.57623 | 0.0 | 1.08 Other | | 0.06423 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226340.0 ave 226340 max 226340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226340 Ave neighs/atom = 28.292500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.209575488163, Press = -3.44145724296708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36511.193 -36511.193 -36774.514 -36774.514 254.67361 254.67361 160005.02 160005.02 -403.74276 -403.74276 13000 -36510.229 -36510.229 -36772.183 -36772.183 253.35241 253.35241 159843.11 159843.11 162.02291 162.02291 Loop time of 53.268 on 1 procs for 1000 steps with 8000 atoms Performance: 1.622 ns/day, 14.797 hours/ns, 18.773 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 | 52.584 | 52.584 | 52.584 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045084 | 0.045084 | 0.045084 | 0.0 | 0.08 Output | 0.00013003 | 0.00013003 | 0.00013003 | 0.0 | 0.00 Modify | 0.57406 | 0.57406 | 0.57406 | 0.0 | 1.08 Other | | 0.06434 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5023.00 ave 5023 max 5023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226234.0 ave 226234 max 226234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226234 Ave neighs/atom = 28.279250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24444436337, Press = -0.469192065470585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36510.229 -36510.229 -36772.183 -36772.183 253.35241 253.35241 159843.11 159843.11 162.02291 162.02291 14000 -36513.627 -36513.627 -36776.484 -36776.484 254.22542 254.22542 159989.81 159989.81 -585.60504 -585.60504 Loop time of 53.2879 on 1 procs for 1000 steps with 8000 atoms Performance: 1.621 ns/day, 14.802 hours/ns, 18.766 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 | 52.604 | 52.604 | 52.604 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045458 | 0.045458 | 0.045458 | 0.0 | 0.09 Output | 0.00012134 | 0.00012134 | 0.00012134 | 0.0 | 0.00 Modify | 0.57434 | 0.57434 | 0.57434 | 0.0 | 1.08 Other | | 0.06417 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226300.0 ave 226300 max 226300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226300 Ave neighs/atom = 28.287500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.235709125434, Press = 0.815277478670597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36513.627 -36513.627 -36776.484 -36776.484 254.22542 254.22542 159989.81 159989.81 -585.60504 -585.60504 15000 -36514.967 -36514.967 -36774.278 -36774.278 250.79659 250.79659 159790.94 159790.94 540.634 540.634 Loop time of 53.4021 on 1 procs for 1000 steps with 8000 atoms Performance: 1.618 ns/day, 14.834 hours/ns, 18.726 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 | 52.717 | 52.717 | 52.717 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045598 | 0.045598 | 0.045598 | 0.0 | 0.09 Output | 0.00011771 | 0.00011771 | 0.00011771 | 0.0 | 0.00 Modify | 0.57571 | 0.57571 | 0.57571 | 0.0 | 1.08 Other | | 0.06419 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226208.0 ave 226208 max 226208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226208 Ave neighs/atom = 28.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.203018311861, Press = -1.06948691115036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36514.967 -36514.967 -36774.278 -36774.278 250.79659 250.79659 159790.94 159790.94 540.634 540.634 16000 -36513.758 -36513.758 -36773.105 -36773.105 250.83076 250.83076 159814.96 159814.96 390.19113 390.19113 Loop time of 53.4049 on 1 procs for 1000 steps with 8000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.725 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 | 52.681 | 52.681 | 52.681 | 0.0 | 98.65 Neigh | 0.037549 | 0.037549 | 0.037549 | 0.0 | 0.07 Comm | 0.047312 | 0.047312 | 0.047312 | 0.0 | 0.09 Output | 0.00012146 | 0.00012146 | 0.00012146 | 0.0 | 0.00 Modify | 0.57446 | 0.57446 | 0.57446 | 0.0 | 1.08 Other | | 0.06404 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226416.0 ave 226416 max 226416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226416 Ave neighs/atom = 28.302000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.234620020479, Press = 0.773366906260709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36513.758 -36513.758 -36773.105 -36773.105 250.83076 250.83076 159814.96 159814.96 390.19113 390.19113 17000 -36515.738 -36515.738 -36779.786 -36779.786 255.37712 255.37712 159899.01 159899.01 102.54835 102.54835 Loop time of 53.3739 on 1 procs for 1000 steps with 8000 atoms Performance: 1.619 ns/day, 14.826 hours/ns, 18.736 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 | 52.69 | 52.69 | 52.69 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045089 | 0.045089 | 0.045089 | 0.0 | 0.08 Output | 0.00012846 | 0.00012846 | 0.00012846 | 0.0 | 0.00 Modify | 0.57488 | 0.57488 | 0.57488 | 0.0 | 1.08 Other | | 0.06405 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035.00 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226382.0 ave 226382 max 226382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226382 Ave neighs/atom = 28.297750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.234463745596, Press = 0.346081114313829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36515.738 -36515.738 -36779.786 -36779.786 255.37712 255.37712 159899.01 159899.01 102.54835 102.54835 18000 -36507.157 -36507.157 -36772.923 -36772.923 257.03907 257.03907 159874.39 159874.39 201.4185 201.4185 Loop time of 53.2821 on 1 procs for 1000 steps with 8000 atoms Performance: 1.622 ns/day, 14.801 hours/ns, 18.768 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 | 52.598 | 52.598 | 52.598 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045084 | 0.045084 | 0.045084 | 0.0 | 0.08 Output | 0.00011831 | 0.00011831 | 0.00011831 | 0.0 | 0.00 Modify | 0.57493 | 0.57493 | 0.57493 | 0.0 | 1.08 Other | | 0.06414 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5030.00 ave 5030 max 5030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226214.0 ave 226214 max 226214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226214 Ave neighs/atom = 28.276750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.263319028735, Press = -0.415819907142689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36338.28 -36338.28 -36684.456 -36684.456 334.80897 334.80897 159927.35 159927.35 -607.54064 -607.54064 19000 -36345.599 -36345.599 -36685.744 -36685.744 328.97529 328.97529 159908.24 159908.24 -656.45242 -656.45242 Loop time of 52.7228 on 1 procs for 1000 steps with 8000 atoms Performance: 1.639 ns/day, 14.645 hours/ns, 18.967 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 | 52.036 | 52.036 | 52.036 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046918 | 0.046918 | 0.046918 | 0.0 | 0.09 Output | 0.00014466 | 0.00014466 | 0.00014466 | 0.0 | 0.00 Modify | 0.57333 | 0.57333 | 0.57333 | 0.0 | 1.09 Other | | 0.06676 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068.00 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227304.0 ave 227304 max 227304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227304 Ave neighs/atom = 28.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175783863126, Press = -2.57767510187691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36345.599 -36345.599 -36685.744 -36685.744 328.97529 328.97529 159908.24 159908.24 -656.45242 -656.45242 20000 -36340.425 -36340.425 -36686.792 -36686.792 334.99369 334.99369 159841.63 159841.63 100.42324 100.42324 Loop time of 52.3011 on 1 procs for 1000 steps with 8000 atoms Performance: 1.652 ns/day, 14.528 hours/ns, 19.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.514 | 51.514 | 51.514 | 0.0 | 98.49 Neigh | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.22 Comm | 0.048357 | 0.048357 | 0.048357 | 0.0 | 0.09 Output | 0.00019462 | 0.00019462 | 0.00019462 | 0.0 | 0.00 Modify | 0.56219 | 0.56219 | 0.56219 | 0.0 | 1.07 Other | | 0.06353 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227494.0 ave 227494 max 227494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227494 Ave neighs/atom = 28.436750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.169975028385, Press = -2.84474507629462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36340.425 -36340.425 -36686.792 -36686.792 334.99369 334.99369 159841.63 159841.63 100.42324 100.42324 21000 -36348.602 -36348.602 -36691.786 -36691.786 331.91554 331.91554 160004.65 160004.65 -677.69904 -677.69904 Loop time of 52.0052 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.446 hours/ns, 19.229 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 | 51.191 | 51.191 | 51.191 | 0.0 | 98.44 Neigh | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.29 Comm | 0.047469 | 0.047469 | 0.047469 | 0.0 | 0.09 Output | 9.543e-05 | 9.543e-05 | 9.543e-05 | 0.0 | 0.00 Modify | 0.55587 | 0.55587 | 0.55587 | 0.0 | 1.07 Other | | 0.06092 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070.00 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227218.0 ave 227218 max 227218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227218 Ave neighs/atom = 28.402250 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.067853560076, Press = 0.218892523667358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36348.602 -36348.602 -36691.786 -36691.786 331.91554 331.91554 160004.65 160004.65 -677.69904 -677.69904 22000 -36332.227 -36332.227 -36681.672 -36681.672 337.97044 337.97044 159794 159794 101.4134 101.4134 Loop time of 52.0355 on 1 procs for 1000 steps with 8000 atoms Performance: 1.660 ns/day, 14.454 hours/ns, 19.218 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 | 51.22 | 51.22 | 51.22 | 0.0 | 98.43 Neigh | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.29 Comm | 0.048192 | 0.048192 | 0.048192 | 0.0 | 0.09 Output | 0.0001293 | 0.0001293 | 0.0001293 | 0.0 | 0.00 Modify | 0.55605 | 0.55605 | 0.55605 | 0.0 | 1.07 Other | | 0.06088 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083.00 ave 5083 max 5083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227502.0 ave 227502 max 227502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227502 Ave neighs/atom = 28.437750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.079705082649, Press = -0.969476156548019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36332.227 -36332.227 -36681.672 -36681.672 337.97044 337.97044 159794 159794 101.4134 101.4134 23000 -36344.289 -36344.289 -36685.558 -36685.558 330.06255 330.06255 159708.15 159708.15 513.25204 513.25204 Loop time of 51.9543 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.432 hours/ns, 19.248 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 | 51.213 | 51.213 | 51.213 | 0.0 | 98.57 Neigh | 0.074864 | 0.074864 | 0.074864 | 0.0 | 0.14 Comm | 0.047218 | 0.047218 | 0.047218 | 0.0 | 0.09 Output | 0.00013541 | 0.00013541 | 0.00013541 | 0.0 | 0.00 Modify | 0.55685 | 0.55685 | 0.55685 | 0.0 | 1.07 Other | | 0.06185 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227380.0 ave 227380 max 227380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227380 Ave neighs/atom = 28.422500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.076714758428, Press = -2.10291431818161 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36344.289 -36344.289 -36685.558 -36685.558 330.06255 330.06255 159708.15 159708.15 513.25204 513.25204 24000 -36351.288 -36351.288 -36694.032 -36694.032 331.48905 331.48905 159806.69 159806.69 233.32262 233.32262 Loop time of 52.0102 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.447 hours/ns, 19.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.232 | 51.232 | 51.232 | 0.0 | 98.50 Neigh | 0.11219 | 0.11219 | 0.11219 | 0.0 | 0.22 Comm | 0.047787 | 0.047787 | 0.047787 | 0.0 | 0.09 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.55655 | 0.55655 | 0.55655 | 0.0 | 1.07 Other | | 0.06173 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078.00 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227386.0 ave 227386 max 227386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227386 Ave neighs/atom = 28.423250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.056921457407, Press = -1.64109238082944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36351.288 -36351.288 -36694.032 -36694.032 331.48905 331.48905 159806.69 159806.69 233.32262 233.32262 25000 -36341.634 -36341.634 -36683.473 -36683.473 330.61332 330.61332 159740.44 159740.44 433.55992 433.55992 Loop time of 52.1021 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.473 hours/ns, 19.193 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 | 51.216 | 51.216 | 51.216 | 0.0 | 98.30 Neigh | 0.22415 | 0.22415 | 0.22415 | 0.0 | 0.43 Comm | 0.047923 | 0.047923 | 0.047923 | 0.0 | 0.09 Output | 0.00011225 | 0.00011225 | 0.00011225 | 0.0 | 0.00 Modify | 0.55338 | 0.55338 | 0.55338 | 0.0 | 1.06 Other | | 0.0606 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227648.0 ave 227648 max 227648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227648 Ave neighs/atom = 28.456000 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.075922097817, Press = -2.02629080756574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36341.634 -36341.634 -36683.473 -36683.473 330.61332 330.61332 159740.44 159740.44 433.55992 433.55992 26000 -36346.433 -36346.433 -36687.178 -36687.178 329.55605 329.55605 159857.44 159857.44 -443.74649 -443.74649 Loop time of 51.9473 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.430 hours/ns, 19.250 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 | 51.243 | 51.243 | 51.243 | 0.0 | 98.64 Neigh | 0.037731 | 0.037731 | 0.037731 | 0.0 | 0.07 Comm | 0.04732 | 0.04732 | 0.04732 | 0.0 | 0.09 Output | 0.00010784 | 0.00010784 | 0.00010784 | 0.0 | 0.00 Modify | 0.55675 | 0.55675 | 0.55675 | 0.0 | 1.07 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: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227570.0 ave 227570 max 227570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227570 Ave neighs/atom = 28.446250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.062690933876, Press = -1.96944097640377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36346.433 -36346.433 -36687.178 -36687.178 329.55605 329.55605 159857.44 159857.44 -443.74649 -443.74649 27000 -36346.603 -36346.603 -36689.809 -36689.809 331.93663 331.93663 159536.29 159536.29 1921.1425 1921.1425 Loop time of 52.0236 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.451 hours/ns, 19.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.207 | 51.207 | 51.207 | 0.0 | 98.43 Neigh | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.29 Comm | 0.04798 | 0.04798 | 0.04798 | 0.0 | 0.09 Output | 0.00012051 | 0.00012051 | 0.00012051 | 0.0 | 0.00 Modify | 0.55686 | 0.55686 | 0.55686 | 0.0 | 1.07 Other | | 0.06164 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032.00 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227376.0 ave 227376 max 227376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227376 Ave neighs/atom = 28.422000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.035052875632, Press = -1.18378848873569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36346.603 -36346.603 -36689.809 -36689.809 331.93663 331.93663 159536.29 159536.29 1921.1425 1921.1425 28000 -36339.511 -36339.511 -36684.813 -36684.813 333.96412 333.96412 159676.08 159676.08 950.53176 950.53176 Loop time of 52.1131 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.189 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 | 51.258 | 51.258 | 51.258 | 0.0 | 98.36 Neigh | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.36 Comm | 0.048535 | 0.048535 | 0.048535 | 0.0 | 0.09 Output | 0.00012069 | 0.00012069 | 0.00012069 | 0.0 | 0.00 Modify | 0.55732 | 0.55732 | 0.55732 | 0.0 | 1.07 Other | | 0.06144 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041.00 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227486.0 ave 227486 max 227486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227486 Ave neighs/atom = 28.435750 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 332.963450981779, Press = -0.705470158018291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36339.511 -36339.511 -36684.813 -36684.813 333.96412 333.96412 159676.08 159676.08 950.53176 950.53176 29000 -36350.137 -36350.137 -36689.586 -36689.586 328.30221 328.30221 159768.42 159768.42 286.25962 286.25962 Loop time of 52.093 on 1 procs for 1000 steps with 8000 atoms Performance: 1.659 ns/day, 14.470 hours/ns, 19.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.239 | 51.239 | 51.239 | 0.0 | 98.36 Neigh | 0.18724 | 0.18724 | 0.18724 | 0.0 | 0.36 Comm | 0.04862 | 0.04862 | 0.04862 | 0.0 | 0.09 Output | 0.00010703 | 0.00010703 | 0.00010703 | 0.0 | 0.00 Modify | 0.55706 | 0.55706 | 0.55706 | 0.0 | 1.07 Other | | 0.06137 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227560.0 ave 227560 max 227560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227560 Ave neighs/atom = 28.445000 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 332.937009717788, Press = -1.46523500105946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36350.137 -36350.137 -36689.586 -36689.586 328.30221 328.30221 159768.42 159768.42 286.25962 286.25962 30000 -36340.647 -36340.647 -36685.069 -36685.069 333.11194 333.11194 159653.04 159653.04 819.42042 819.42042 Loop time of 52.0435 on 1 procs for 1000 steps with 8000 atoms Performance: 1.660 ns/day, 14.457 hours/ns, 19.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.227 | 51.227 | 51.227 | 0.0 | 98.43 Neigh | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.29 Comm | 0.047729 | 0.047729 | 0.047729 | 0.0 | 0.09 Output | 9.7831e-05 | 9.7831e-05 | 9.7831e-05 | 0.0 | 0.00 Modify | 0.55713 | 0.55713 | 0.55713 | 0.0 | 1.07 Other | | 0.06153 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063.00 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227630.0 ave 227630 max 227630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227630 Ave neighs/atom = 28.453750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.910731711606, Press = -1.93864407240724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36340.647 -36340.647 -36685.069 -36685.069 333.11194 333.11194 159653.04 159653.04 819.42042 819.42042 31000 -36347.186 -36347.186 -36690.424 -36690.424 331.96768 331.96768 159755 159755 245.47114 245.47114 Loop time of 52.0759 on 1 procs for 1000 steps with 8000 atoms Performance: 1.659 ns/day, 14.466 hours/ns, 19.203 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 | 51.259 | 51.259 | 51.259 | 0.0 | 98.43 Neigh | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.29 Comm | 0.048003 | 0.048003 | 0.048003 | 0.0 | 0.09 Output | 0.00011356 | 0.00011356 | 0.00011356 | 0.0 | 0.00 Modify | 0.55703 | 0.55703 | 0.55703 | 0.0 | 1.07 Other | | 0.06158 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227412.0 ave 227412 max 227412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227412 Ave neighs/atom = 28.426500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.879305673953, Press = -1.58040090025468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36347.186 -36347.186 -36690.424 -36690.424 331.96768 331.96768 159755 159755 245.47114 245.47114 32000 -36347.322 -36347.322 -36684.122 -36684.122 325.74 325.74 159754.5 159754.5 247.03518 247.03518 Loop time of 51.9713 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.436 hours/ns, 19.241 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 | 51.232 | 51.232 | 51.232 | 0.0 | 98.58 Neigh | 0.075167 | 0.075167 | 0.075167 | 0.0 | 0.14 Comm | 0.04701 | 0.04701 | 0.04701 | 0.0 | 0.09 Output | 9.863e-05 | 9.863e-05 | 9.863e-05 | 0.0 | 0.00 Modify | 0.55528 | 0.55528 | 0.55528 | 0.0 | 1.07 Other | | 0.06188 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079.00 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227548.0 ave 227548 max 227548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227548 Ave neighs/atom = 28.443500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 332.891136998544, Press = -2.06198817641591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36347.322 -36347.322 -36684.122 -36684.122 325.74 325.74 159754.5 159754.5 247.03518 247.03518 33000 -36341.128 -36341.128 -36685.996 -36685.996 333.54335 333.54335 159635.63 159635.63 1031.55 1031.55 Loop time of 52.0518 on 1 procs for 1000 steps with 8000 atoms Performance: 1.660 ns/day, 14.459 hours/ns, 19.212 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 | 51.199 | 51.199 | 51.199 | 0.0 | 98.36 Neigh | 0.18731 | 0.18731 | 0.18731 | 0.0 | 0.36 Comm | 0.048101 | 0.048101 | 0.048101 | 0.0 | 0.09 Output | 9.0171e-05 | 9.0171e-05 | 9.0171e-05 | 0.0 | 0.00 Modify | 0.55614 | 0.55614 | 0.55614 | 0.0 | 1.07 Other | | 0.06114 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227410.0 ave 227410 max 227410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227410 Ave neighs/atom = 28.426250 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 332.86306342754, Press = -1.93479945645343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36341.128 -36341.128 -36685.996 -36685.996 333.54335 333.54335 159635.63 159635.63 1031.55 1031.55 34000 -36345.837 -36345.837 -36689.041 -36689.041 331.9345 331.9345 159700.75 159700.75 924.33231 924.33231 Loop time of 52.086 on 1 procs for 1000 steps with 8000 atoms Performance: 1.659 ns/day, 14.468 hours/ns, 19.199 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 | 51.195 | 51.195 | 51.195 | 0.0 | 98.29 Neigh | 0.22518 | 0.22518 | 0.22518 | 0.0 | 0.43 Comm | 0.048736 | 0.048736 | 0.048736 | 0.0 | 0.09 Output | 0.00011924 | 0.00011924 | 0.00011924 | 0.0 | 0.00 Modify | 0.55639 | 0.55639 | 0.55639 | 0.0 | 1.07 Other | | 0.06098 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5066.00 ave 5066 max 5066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227444.0 ave 227444 max 227444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227444 Ave neighs/atom = 28.430500 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 332.865540004899, Press = -0.661176919053749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36345.837 -36345.837 -36689.041 -36689.041 331.9345 331.9345 159700.75 159700.75 924.33231 924.33231 35000 -36340.593 -36340.593 -36685.591 -36685.591 333.67002 333.67002 159740.98 159740.98 277.81333 277.81333 Loop time of 52.0095 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.447 hours/ns, 19.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.193 | 51.193 | 51.193 | 0.0 | 98.43 Neigh | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.29 Comm | 0.048001 | 0.048001 | 0.048001 | 0.0 | 0.09 Output | 0.00011953 | 0.00011953 | 0.00011953 | 0.0 | 0.00 Modify | 0.55643 | 0.55643 | 0.55643 | 0.0 | 1.07 Other | | 0.06158 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227334.0 ave 227334 max 227334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227334 Ave neighs/atom = 28.416750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.86206441488, Press = -0.704229993459854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36340.593 -36340.593 -36685.591 -36685.591 333.67002 333.67002 159740.98 159740.98 277.81333 277.81333 36000 -36347.556 -36347.556 -36688.197 -36688.197 329.45554 329.45554 159831.17 159831.17 -124.17087 -124.17087 Loop time of 51.9863 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.441 hours/ns, 19.236 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 | 51.208 | 51.208 | 51.208 | 0.0 | 98.50 Neigh | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.22 Comm | 0.047842 | 0.047842 | 0.047842 | 0.0 | 0.09 Output | 0.00011854 | 0.00011854 | 0.00011854 | 0.0 | 0.00 Modify | 0.5564 | 0.5564 | 0.5564 | 0.0 | 1.07 Other | | 0.06189 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227388.0 ave 227388 max 227388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227388 Ave neighs/atom = 28.423500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.85952642474, Press = -1.20072017435694 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36347.556 -36347.556 -36688.197 -36688.197 329.45554 329.45554 159831.17 159831.17 -124.17087 -124.17087 37000 -36344.933 -36344.933 -36688.045 -36688.045 331.84523 331.84523 159691.08 159691.08 757.20128 757.20128 Loop time of 52.1023 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.473 hours/ns, 19.193 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 | 51.211 | 51.211 | 51.211 | 0.0 | 98.29 Neigh | 0.22479 | 0.22479 | 0.22479 | 0.0 | 0.43 Comm | 0.048695 | 0.048695 | 0.048695 | 0.0 | 0.09 Output | 0.00011566 | 0.00011566 | 0.00011566 | 0.0 | 0.00 Modify | 0.55651 | 0.55651 | 0.55651 | 0.0 | 1.07 Other | | 0.06121 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227564.0 ave 227564 max 227564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227564 Ave neighs/atom = 28.445500 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 332.859124055598, Press = -0.383934872322421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36344.933 -36344.933 -36688.045 -36688.045 331.84523 331.84523 159691.08 159691.08 757.20128 757.20128 38000 -36336.82 -36336.82 -36680.314 -36680.314 332.21484 332.21484 159909.65 159909.65 -613.2099 -613.2099 Loop time of 51.9882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.441 hours/ns, 19.235 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 | 51.209 | 51.209 | 51.209 | 0.0 | 98.50 Neigh | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.22 Comm | 0.047716 | 0.047716 | 0.047716 | 0.0 | 0.09 Output | 0.00012041 | 0.00012041 | 0.00012041 | 0.0 | 0.00 Modify | 0.55667 | 0.55667 | 0.55667 | 0.0 | 1.07 Other | | 0.06198 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227520.0 ave 227520 max 227520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227520 Ave neighs/atom = 28.440000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.832853311727, Press = -0.876881736234044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36336.82 -36336.82 -36680.314 -36680.314 332.21484 332.21484 159909.65 159909.65 -613.2099 -613.2099 39000 -36336.688 -36336.688 -36678.725 -36678.725 330.80586 330.80586 159791.61 159791.61 91.480868 91.480868 Loop time of 51.9538 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.432 hours/ns, 19.248 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 | 51.176 | 51.176 | 51.176 | 0.0 | 98.50 Neigh | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.22 Comm | 0.046878 | 0.046878 | 0.046878 | 0.0 | 0.09 Output | 0.00011164 | 0.00011164 | 0.00011164 | 0.0 | 0.00 Modify | 0.556 | 0.556 | 0.556 | 0.0 | 1.07 Other | | 0.06189 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074.00 ave 5074 max 5074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227384.0 ave 227384 max 227384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227384 Ave neighs/atom = 28.423000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.840860529709, Press = -1.41862924026672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36336.688 -36336.688 -36678.725 -36678.725 330.80586 330.80586 159791.61 159791.61 91.480868 91.480868 40000 -36342.84 -36342.84 -36688.445 -36688.445 334.25643 334.25643 159878.96 159878.96 -68.273062 -68.273062 Loop time of 51.9993 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.444 hours/ns, 19.231 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 | 51.183 | 51.183 | 51.183 | 0.0 | 98.43 Neigh | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.29 Comm | 0.048079 | 0.048079 | 0.048079 | 0.0 | 0.09 Output | 9.149e-05 | 9.149e-05 | 9.149e-05 | 0.0 | 0.00 Modify | 0.55647 | 0.55647 | 0.55647 | 0.0 | 1.07 Other | | 0.06162 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5069.00 ave 5069 max 5069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227570.0 ave 227570 max 227570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227570 Ave neighs/atom = 28.446250 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.896090258503, Press = -1.12581587128228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36342.84 -36342.84 -36688.445 -36688.445 334.25643 334.25643 159878.96 159878.96 -68.273062 -68.273062 41000 -36338.166 -36338.166 -36683.842 -36683.842 334.32528 334.32528 159879.12 159879.12 -403.49712 -403.49712 Loop time of 52.0895 on 1 procs for 1000 steps with 8000 atoms Performance: 1.659 ns/day, 14.469 hours/ns, 19.198 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 | 51.199 | 51.199 | 51.199 | 0.0 | 98.29 Neigh | 0.22465 | 0.22465 | 0.22465 | 0.0 | 0.43 Comm | 0.048721 | 0.048721 | 0.048721 | 0.0 | 0.09 Output | 9.0755e-05 | 9.0755e-05 | 9.0755e-05 | 0.0 | 0.00 Modify | 0.55634 | 0.55634 | 0.55634 | 0.0 | 1.07 Other | | 0.06113 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227594.0 ave 227594 max 227594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227594 Ave neighs/atom = 28.449250 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 332.882446576637, Press = -0.821044761717851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36338.166 -36338.166 -36683.842 -36683.842 334.32528 334.32528 159879.12 159879.12 -403.49712 -403.49712 42000 -36331.363 -36331.363 -36682.722 -36682.722 339.82096 339.82096 159901.61 159901.61 -292.45953 -292.45953 Loop time of 51.9962 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.232 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 | 51.217 | 51.217 | 51.217 | 0.0 | 98.50 Neigh | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.22 Comm | 0.047533 | 0.047533 | 0.047533 | 0.0 | 0.09 Output | 0.00011517 | 0.00011517 | 0.00011517 | 0.0 | 0.00 Modify | 0.55655 | 0.55655 | 0.55655 | 0.0 | 1.07 Other | | 0.06191 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227458.0 ave 227458 max 227458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227458 Ave neighs/atom = 28.432250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.899218284035, Press = -0.391740484180102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36331.363 -36331.363 -36682.722 -36682.722 339.82096 339.82096 159901.61 159901.61 -292.45953 -292.45953 43000 -36344.256 -36344.256 -36688.52 -36688.52 332.95938 332.95938 159824 159824 129.03453 129.03453 Loop time of 51.9348 on 1 procs for 1000 steps with 8000 atoms Performance: 1.664 ns/day, 14.426 hours/ns, 19.255 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 | 51.193 | 51.193 | 51.193 | 0.0 | 98.57 Neigh | 0.075259 | 0.075259 | 0.075259 | 0.0 | 0.14 Comm | 0.047625 | 0.047625 | 0.047625 | 0.0 | 0.09 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.5566 | 0.5566 | 0.5566 | 0.0 | 1.07 Other | | 0.06229 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227352.0 ave 227352 max 227352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227352 Ave neighs/atom = 28.419000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 332.914049533984, Press = -1.02198341312892 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36344.256 -36344.256 -36688.52 -36688.52 332.95938 332.95938 159824 159824 129.03453 129.03453 44000 -36335.98 -36335.98 -36680.184 -36680.184 332.90138 332.90138 159832.55 159832.55 -42.648502 -42.648502 Loop time of 51.9749 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.437 hours/ns, 19.240 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 | 51.196 | 51.196 | 51.196 | 0.0 | 98.50 Neigh | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.22 Comm | 0.047747 | 0.047747 | 0.047747 | 0.0 | 0.09 Output | 0.00011784 | 0.00011784 | 0.00011784 | 0.0 | 0.00 Modify | 0.55672 | 0.55672 | 0.55672 | 0.0 | 1.07 Other | | 0.06214 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227326.0 ave 227326 max 227326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227326 Ave neighs/atom = 28.415750 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.94625129525, Press = -1.02712530502182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36335.98 -36335.98 -36680.184 -36680.184 332.90138 332.90138 159832.55 159832.55 -42.648502 -42.648502 45000 -36341.625 -36341.625 -36685.256 -36685.256 332.34628 332.34628 160072.89 160072.89 -1274.4198 -1274.4198 Loop time of 51.8302 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.165 | 51.165 | 51.165 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044966 | 0.044966 | 0.044966 | 0.0 | 0.09 Output | 0.00011574 | 0.00011574 | 0.00011574 | 0.0 | 0.00 Modify | 0.55709 | 0.55709 | 0.55709 | 0.0 | 1.07 Other | | 0.06272 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227544.0 ave 227544 max 227544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227544 Ave neighs/atom = 28.443000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976339015479, Press = -0.927713870518108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36341.625 -36341.625 -36685.256 -36685.256 332.34628 332.34628 160072.89 160072.89 -1274.4198 -1274.4198 46000 -36335.77 -36335.77 -36685.356 -36685.356 338.10719 338.10719 159888.19 159888.19 -407.03922 -407.03922 Loop time of 51.8439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.401 hours/ns, 19.289 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 | 51.179 | 51.179 | 51.179 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045069 | 0.045069 | 0.045069 | 0.0 | 0.09 Output | 9.7928e-05 | 9.7928e-05 | 9.7928e-05 | 0.0 | 0.00 Modify | 0.55689 | 0.55689 | 0.55689 | 0.0 | 1.07 Other | | 0.06258 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227304.0 ave 227304 max 227304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227304 Ave neighs/atom = 28.413000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99644915541, Press = -1.39989523021806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36335.77 -36335.77 -36685.356 -36685.356 338.10719 338.10719 159888.19 159888.19 -407.03922 -407.03922 47000 -36349.605 -36349.605 -36694.029 -36694.029 333.11408 333.11408 159955.36 159955.36 -651.67921 -651.67921 Loop time of 52.1144 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.189 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 | 51.226 | 51.226 | 51.226 | 0.0 | 98.30 Neigh | 0.2246 | 0.2246 | 0.2246 | 0.0 | 0.43 Comm | 0.048396 | 0.048396 | 0.048396 | 0.0 | 0.09 Output | 9.9279e-05 | 9.9279e-05 | 9.9279e-05 | 0.0 | 0.00 Modify | 0.55428 | 0.55428 | 0.55428 | 0.0 | 1.06 Other | | 0.06076 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065.00 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227474.0 ave 227474 max 227474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227474 Ave neighs/atom = 28.434250 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 332.991830510847, Press = -1.10944614484874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36349.605 -36349.605 -36694.029 -36694.029 333.11408 333.11408 159955.36 159955.36 -651.67921 -651.67921 48000 -36340.958 -36340.958 -36685.343 -36685.343 333.07666 333.07666 159820.72 159820.72 72.660535 72.660535 Loop time of 51.8169 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.394 hours/ns, 19.299 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 | 51.152 | 51.152 | 51.152 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045562 | 0.045562 | 0.045562 | 0.0 | 0.09 Output | 0.00010313 | 0.00010313 | 0.00010313 | 0.0 | 0.00 Modify | 0.55648 | 0.55648 | 0.55648 | 0.0 | 1.07 Other | | 0.0625 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227392.0 ave 227392 max 227392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227392 Ave neighs/atom = 28.424000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969673913303, Press = -1.11574850334596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36340.958 -36340.958 -36685.343 -36685.343 333.07666 333.07666 159820.72 159820.72 72.660535 72.660535 49000 -36341.771 -36341.771 -36684.093 -36684.093 331.08155 331.08155 159814.05 159814.05 -7.3857957 -7.3857957 Loop time of 52.0294 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.453 hours/ns, 19.220 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 | 51.213 | 51.213 | 51.213 | 0.0 | 98.43 Neigh | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.29 Comm | 0.048061 | 0.048061 | 0.048061 | 0.0 | 0.09 Output | 7.7042e-05 | 7.7042e-05 | 7.7042e-05 | 0.0 | 0.00 Modify | 0.55638 | 0.55638 | 0.55638 | 0.0 | 1.07 Other | | 0.06148 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074.00 ave 5074 max 5074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227446.0 ave 227446 max 227446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227446 Ave neighs/atom = 28.430750 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.995892122944, Press = -1.41828713109087 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36341.771 -36341.771 -36684.093 -36684.093 331.08155 331.08155 159814.05 159814.05 -7.3857957 -7.3857957 50000 -36332.09 -36332.09 -36679.241 -36679.241 335.75153 335.75153 159799.52 159799.52 78.961954 78.961954 Loop time of 52.0608 on 1 procs for 1000 steps with 8000 atoms Performance: 1.660 ns/day, 14.461 hours/ns, 19.208 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 | 51.207 | 51.207 | 51.207 | 0.0 | 98.36 Neigh | 0.18749 | 0.18749 | 0.18749 | 0.0 | 0.36 Comm | 0.048291 | 0.048291 | 0.048291 | 0.0 | 0.09 Output | 9.662e-05 | 9.662e-05 | 9.662e-05 | 0.0 | 0.00 Modify | 0.55654 | 0.55654 | 0.55654 | 0.0 | 1.07 Other | | 0.06119 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227352.0 ave 227352 max 227352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227352 Ave neighs/atom = 28.419000 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.014546798693, Press = -0.868701803140102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36332.09 -36332.09 -36679.241 -36679.241 335.75153 335.75153 159799.52 159799.52 78.961954 78.961954 51000 -36341.593 -36341.593 -36685.953 -36685.953 333.05176 333.05176 159778.02 159778.02 494.395 494.395 Loop time of 51.9929 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.233 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 | 51.214 | 51.214 | 51.214 | 0.0 | 98.50 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.22 Comm | 0.047866 | 0.047866 | 0.047866 | 0.0 | 0.09 Output | 9.7405e-05 | 9.7405e-05 | 9.7405e-05 | 0.0 | 0.00 Modify | 0.55667 | 0.55667 | 0.55667 | 0.0 | 1.07 Other | | 0.06193 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227522.0 ave 227522 max 227522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227522 Ave neighs/atom = 28.440250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.052983198773, Press = -0.711967037397522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36341.593 -36341.593 -36685.953 -36685.953 333.05176 333.05176 159778.02 159778.02 494.395 494.395 52000 -36335.026 -36335.026 -36680.141 -36680.141 333.7822 333.7822 160017.74 160017.74 -1260.848 -1260.848 Loop time of 51.9264 on 1 procs for 1000 steps with 8000 atoms Performance: 1.664 ns/day, 14.424 hours/ns, 19.258 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 | 51.222 | 51.222 | 51.222 | 0.0 | 98.64 Neigh | 0.037646 | 0.037646 | 0.037646 | 0.0 | 0.07 Comm | 0.047118 | 0.047118 | 0.047118 | 0.0 | 0.09 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.5567 | 0.5567 | 0.5567 | 0.0 | 1.07 Other | | 0.06249 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227578.0 ave 227578 max 227578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227578 Ave neighs/atom = 28.447250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.078314422938, Press = -0.913747475029578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36335.026 -36335.026 -36680.141 -36680.141 333.7822 333.7822 160017.74 160017.74 -1260.848 -1260.848 53000 -36346.783 -36346.783 -36690.376 -36690.376 332.31051 332.31051 159799.77 159799.77 12.248197 12.248197 Loop time of 51.9928 on 1 procs for 1000 steps with 8000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.233 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 | 51.213 | 51.213 | 51.213 | 0.0 | 98.50 Neigh | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.22 Comm | 0.048173 | 0.048173 | 0.048173 | 0.0 | 0.09 Output | 9.7441e-05 | 9.7441e-05 | 9.7441e-05 | 0.0 | 0.00 Modify | 0.55712 | 0.55712 | 0.55712 | 0.0 | 1.07 Other | | 0.06191 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079.00 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227674.0 ave 227674 max 227674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227674 Ave neighs/atom = 28.459250 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.09346056733, Press = -1.45657264274331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36346.783 -36346.783 -36690.376 -36690.376 332.31051 332.31051 159799.77 159799.77 12.248197 12.248197 54000 -36334.417 -36334.417 -36683.544 -36683.544 337.66344 337.66344 159870.59 159870.59 -155.30436 -155.30436 Loop time of 52.0285 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.452 hours/ns, 19.220 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 | 51.213 | 51.213 | 51.213 | 0.0 | 98.43 Neigh | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.29 Comm | 0.047956 | 0.047956 | 0.047956 | 0.0 | 0.09 Output | 9.8238e-05 | 9.8238e-05 | 9.8238e-05 | 0.0 | 0.00 Modify | 0.55564 | 0.55564 | 0.55564 | 0.0 | 1.07 Other | | 0.06162 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063.00 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227448.0 ave 227448 max 227448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227448 Ave neighs/atom = 28.431000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.11224188884, Press = -1.18916876520389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36334.417 -36334.417 -36683.544 -36683.544 337.66344 337.66344 159870.59 159870.59 -155.30436 -155.30436 55000 -36340.49 -36340.49 -36688.076 -36688.076 336.17245 336.17245 159833.61 159833.61 -73.381807 -73.381807 Loop time of 51.9083 on 1 procs for 1000 steps with 8000 atoms Performance: 1.664 ns/day, 14.419 hours/ns, 19.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.168 | 51.168 | 51.168 | 0.0 | 98.57 Neigh | 0.075224 | 0.075224 | 0.075224 | 0.0 | 0.14 Comm | 0.046539 | 0.046539 | 0.046539 | 0.0 | 0.09 Output | 0.00011279 | 0.00011279 | 0.00011279 | 0.0 | 0.00 Modify | 0.5565 | 0.5565 | 0.5565 | 0.0 | 1.07 Other | | 0.06223 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5067.00 ave 5067 max 5067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227496.0 ave 227496 max 227496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227496 Ave neighs/atom = 28.437000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.12166190324, Press = -0.18 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36424.822 -36424.822 -36728.354 -36728.354 293.56438 293.56438 159982.3 159982.3 -509.75687 -509.75687 56000 -36428.32 -36428.32 -36728.814 -36728.814 290.62713 290.62713 159850.86 159850.86 -112.42444 -112.42444 Loop time of 51.6648 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.351 hours/ns, 19.356 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 | 51.028 | 51.028 | 51.028 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044284 | 0.044284 | 0.044284 | 0.0 | 0.09 Output | 0.00011672 | 0.00011672 | 0.00011672 | 0.0 | 0.00 Modify | 0.53543 | 0.53543 | 0.53543 | 0.0 | 1.04 Other | | 0.05688 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226928.0 ave 226928 max 226928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226928 Ave neighs/atom = 28.366000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16000182361, Press = -0.961879002510902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36428.32 -36428.32 -36728.814 -36728.814 290.62713 290.62713 159850.86 159850.86 -112.42444 -112.42444 57000 -36433.317 -36433.317 -36736.404 -36736.404 293.1346 293.1346 159684.74 159684.74 1176.0704 1176.0704 Loop time of 51.6574 on 1 procs for 1000 steps with 8000 atoms Performance: 1.673 ns/day, 14.349 hours/ns, 19.358 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 | 51.022 | 51.022 | 51.022 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044034 | 0.044034 | 0.044034 | 0.0 | 0.09 Output | 0.00011336 | 0.00011336 | 0.00011336 | 0.0 | 0.00 Modify | 0.53486 | 0.53486 | 0.53486 | 0.0 | 1.04 Other | | 0.0568 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048.00 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226884.0 ave 226884 max 226884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226884 Ave neighs/atom = 28.360500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.174224344948, Press = -1.1019787303532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36433.317 -36433.317 -36736.404 -36736.404 293.1346 293.1346 159684.74 159684.74 1176.0704 1176.0704 58000 -36423.716 -36423.716 -36725.347 -36725.347 291.72652 291.72652 159841.28 159841.28 100.38305 100.38305 Loop time of 51.6658 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.352 hours/ns, 19.355 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 | 51.03 | 51.03 | 51.03 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044179 | 0.044179 | 0.044179 | 0.0 | 0.09 Output | 8.9582e-05 | 8.9582e-05 | 8.9582e-05 | 0.0 | 0.00 Modify | 0.53484 | 0.53484 | 0.53484 | 0.0 | 1.04 Other | | 0.05654 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5034.00 ave 5034 max 5034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226886.0 ave 226886 max 226886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226886 Ave neighs/atom = 28.360750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167380663165, Press = -0.578269508470967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36423.716 -36423.716 -36725.347 -36725.347 291.72652 291.72652 159841.28 159841.28 100.38305 100.38305 59000 -36427.044 -36427.044 -36732.676 -36732.676 295.59602 295.59602 159890 159890 -124.32589 -124.32589 Loop time of 51.6855 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.357 hours/ns, 19.348 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 | 51.049 | 51.049 | 51.049 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044489 | 0.044489 | 0.044489 | 0.0 | 0.09 Output | 0.00010754 | 0.00010754 | 0.00010754 | 0.0 | 0.00 Modify | 0.53494 | 0.53494 | 0.53494 | 0.0 | 1.03 Other | | 0.05672 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227004.0 ave 227004 max 227004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227004 Ave neighs/atom = 28.375500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.164079809951, Press = -0.800632154446346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36427.044 -36427.044 -36732.676 -36732.676 295.59602 295.59602 159890 159890 -124.32589 -124.32589 60000 -36420.965 -36420.965 -36728.339 -36728.339 297.28147 297.28147 159871.91 159871.91 137.33605 137.33605 Loop time of 51.6705 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.353 hours/ns, 19.353 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 | 51.034 | 51.034 | 51.034 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044136 | 0.044136 | 0.044136 | 0.0 | 0.09 Output | 0.00010583 | 0.00010583 | 0.00010583 | 0.0 | 0.00 Modify | 0.53493 | 0.53493 | 0.53493 | 0.0 | 1.04 Other | | 0.05703 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226772.0 ave 226772 max 226772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226772 Ave neighs/atom = 28.346500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.163117003598, Press = -0.850383065939694 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36420.965 -36420.965 -36728.339 -36728.339 297.28147 297.28147 159871.91 159871.91 137.33605 137.33605 61000 -36424.704 -36424.704 -36726.629 -36726.629 292.01086 292.01086 159728.54 159728.54 722.47014 722.47014 Loop time of 51.6639 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.351 hours/ns, 19.356 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 | 51.027 | 51.027 | 51.027 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 0.09 Output | 0.00010523 | 0.00010523 | 0.00010523 | 0.0 | 0.00 Modify | 0.53528 | 0.53528 | 0.53528 | 0.0 | 1.04 Other | | 0.05721 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226980.0 ave 226980 max 226980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226980 Ave neighs/atom = 28.372500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165061201222, Press = -0.68433154506686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36424.704 -36424.704 -36726.629 -36726.629 292.01086 292.01086 159728.54 159728.54 722.47014 722.47014 62000 -36428.954 -36428.954 -36731.55 -36731.55 292.65898 292.65898 159781.84 159781.84 353.6927 353.6927 Loop time of 51.8468 on 1 procs for 1000 steps with 8000 atoms Performance: 1.666 ns/day, 14.402 hours/ns, 19.288 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 | 51.17 | 51.17 | 51.17 | 0.0 | 98.69 Neigh | 0.037791 | 0.037791 | 0.037791 | 0.0 | 0.07 Comm | 0.046599 | 0.046599 | 0.046599 | 0.0 | 0.09 Output | 9.2746e-05 | 9.2746e-05 | 9.2746e-05 | 0.0 | 0.00 Modify | 0.53533 | 0.53533 | 0.53533 | 0.0 | 1.03 Other | | 0.0571 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227094.0 ave 227094 max 227094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227094 Ave neighs/atom = 28.386750 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.154530900778, Press = -0.872961999823295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36428.954 -36428.954 -36731.55 -36731.55 292.65898 292.65898 159781.84 159781.84 353.6927 353.6927 63000 -36428.782 -36428.782 -36731.752 -36731.752 293.02109 293.02109 159841.1 159841.1 5.6618316 5.6618316 Loop time of 51.8908 on 1 procs for 1000 steps with 8000 atoms Performance: 1.665 ns/day, 14.414 hours/ns, 19.271 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 | 51.139 | 51.139 | 51.139 | 0.0 | 98.55 Neigh | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.22 Comm | 0.046947 | 0.046947 | 0.046947 | 0.0 | 0.09 Output | 0.00042841 | 0.00042841 | 0.00042841 | 0.0 | 0.00 Modify | 0.53562 | 0.53562 | 0.53562 | 0.0 | 1.03 Other | | 0.05639 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226980.0 ave 226980 max 226980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226980 Ave neighs/atom = 28.372500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.140979151153, Press = -1.04499948274709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36428.782 -36428.782 -36731.752 -36731.752 293.02109 293.02109 159841.1 159841.1 5.6618316 5.6618316 64000 -36426.537 -36426.537 -36730.446 -36730.446 293.93012 293.93012 159808.99 159808.99 315.88234 315.88234 Loop time of 51.6768 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.355 hours/ns, 19.351 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 | 51.04 | 51.04 | 51.04 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.09 Output | 0.0001121 | 0.0001121 | 0.0001121 | 0.0 | 0.00 Modify | 0.53489 | 0.53489 | 0.53489 | 0.0 | 1.04 Other | | 0.057 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226978.0 ave 226978 max 226978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226978 Ave neighs/atom = 28.372250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.144592576074, Press = -0.31984257404958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36426.537 -36426.537 -36730.446 -36730.446 293.93012 293.93012 159808.99 159808.99 315.88234 315.88234 65000 -36433.956 -36433.956 -36734.049 -36734.049 290.23859 290.23859 159922.51 159922.51 -410.00122 -410.00122 Loop time of 51.6853 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.357 hours/ns, 19.348 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 | 51.049 | 51.049 | 51.049 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044417 | 0.044417 | 0.044417 | 0.0 | 0.09 Output | 0.00010669 | 0.00010669 | 0.00010669 | 0.0 | 0.00 Modify | 0.53503 | 0.53503 | 0.53503 | 0.0 | 1.04 Other | | 0.05685 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226912.0 ave 226912 max 226912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226912 Ave neighs/atom = 28.364000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122439633825, Press = -0.882613145841817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36433.956 -36433.956 -36734.049 -36734.049 290.23859 290.23859 159922.51 159922.51 -410.00122 -410.00122 66000 -36425.31 -36425.31 -36733.311 -36733.311 297.88689 297.88689 159800.52 159800.52 202.54377 202.54377 Loop time of 51.7649 on 1 procs for 1000 steps with 8000 atoms Performance: 1.669 ns/day, 14.379 hours/ns, 19.318 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 | 51.089 | 51.089 | 51.089 | 0.0 | 98.69 Neigh | 0.037624 | 0.037624 | 0.037624 | 0.0 | 0.07 Comm | 0.04643 | 0.04643 | 0.04643 | 0.0 | 0.09 Output | 9.9328e-05 | 9.9328e-05 | 9.9328e-05 | 0.0 | 0.00 Modify | 0.53495 | 0.53495 | 0.53495 | 0.0 | 1.03 Other | | 0.05654 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226906.0 ave 226906 max 226906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226906 Ave neighs/atom = 28.363250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.104067963123, Press = -0.878068182942776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36425.31 -36425.31 -36733.311 -36733.311 297.88689 297.88689 159800.52 159800.52 202.54377 202.54377 67000 -36433.373 -36433.373 -36733.152 -36733.152 289.93502 289.93502 159844.37 159844.37 99.187036 99.187036 Loop time of 51.7622 on 1 procs for 1000 steps with 8000 atoms Performance: 1.669 ns/day, 14.378 hours/ns, 19.319 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 | 51.087 | 51.087 | 51.087 | 0.0 | 98.69 Neigh | 0.037164 | 0.037164 | 0.037164 | 0.0 | 0.07 Comm | 0.046119 | 0.046119 | 0.046119 | 0.0 | 0.09 Output | 0.00010637 | 0.00010637 | 0.00010637 | 0.0 | 0.00 Modify | 0.53515 | 0.53515 | 0.53515 | 0.0 | 1.03 Other | | 0.05696 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226904.0 ave 226904 max 226904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226904 Ave neighs/atom = 28.363000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.091923598284, Press = -1.07853605664135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36433.373 -36433.373 -36733.152 -36733.152 289.93502 289.93502 159844.37 159844.37 99.187036 99.187036 68000 -36424.685 -36424.685 -36726.686 -36726.686 292.08444 292.08444 159968.97 159968.97 -562.49679 -562.49679 Loop time of 51.6755 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.354 hours/ns, 19.352 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 | 51.039 | 51.039 | 51.039 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04486 | 0.04486 | 0.04486 | 0.0 | 0.09 Output | 0.00010931 | 0.00010931 | 0.00010931 | 0.0 | 0.00 Modify | 0.53513 | 0.53513 | 0.53513 | 0.0 | 1.04 Other | | 0.0569 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226968.0 ave 226968 max 226968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226968 Ave neighs/atom = 28.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092916440222, Press = -0.565151915420429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36424.685 -36424.685 -36726.686 -36726.686 292.08444 292.08444 159968.97 159968.97 -562.49679 -562.49679 69000 -36430.774 -36430.774 -36731.39 -36731.39 290.74519 290.74519 159854.21 159854.21 -227.77812 -227.77812 Loop time of 51.823 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.395 hours/ns, 19.296 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 | 51.11 | 51.11 | 51.11 | 0.0 | 98.62 Neigh | 0.074576 | 0.074576 | 0.074576 | 0.0 | 0.14 Comm | 0.046515 | 0.046515 | 0.046515 | 0.0 | 0.09 Output | 8.7213e-05 | 8.7213e-05 | 8.7213e-05 | 0.0 | 0.00 Modify | 0.5354 | 0.5354 | 0.5354 | 0.0 | 1.03 Other | | 0.05636 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226772.0 ave 226772 max 226772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226772 Ave neighs/atom = 28.346500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.101557303649, Press = -0.590143010688531 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36430.774 -36430.774 -36731.39 -36731.39 290.74519 290.74519 159854.21 159854.21 -227.77812 -227.77812 70000 -36425.925 -36425.925 -36724.556 -36724.556 288.82474 288.82474 159979.6 159979.6 -768.13275 -768.13275 Loop time of 51.7186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.366 hours/ns, 19.335 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 | 51.081 | 51.081 | 51.081 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045137 | 0.045137 | 0.045137 | 0.0 | 0.09 Output | 0.00011386 | 0.00011386 | 0.00011386 | 0.0 | 0.00 Modify | 0.53547 | 0.53547 | 0.53547 | 0.0 | 1.04 Other | | 0.05706 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227122.0 ave 227122 max 227122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227122 Ave neighs/atom = 28.390250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.102097724389, Press = -0.616553778239424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36425.925 -36425.925 -36724.556 -36724.556 288.82474 288.82474 159979.6 159979.6 -768.13275 -768.13275 71000 -36423.54 -36423.54 -36726.945 -36726.945 293.44197 293.44197 159846.5 159846.5 215.28396 215.28396 Loop time of 51.6878 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.358 hours/ns, 19.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.052 | 51.052 | 51.052 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044196 | 0.044196 | 0.044196 | 0.0 | 0.09 Output | 0.00011029 | 0.00011029 | 0.00011029 | 0.0 | 0.00 Modify | 0.53492 | 0.53492 | 0.53492 | 0.0 | 1.03 Other | | 0.05699 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040.00 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226962.0 ave 226962 max 226962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226962 Ave neighs/atom = 28.370250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092470367427, Press = -0.726756608233929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36423.54 -36423.54 -36726.945 -36726.945 293.44197 293.44197 159846.5 159846.5 215.28396 215.28396 72000 -36430.002 -36430.002 -36727.918 -36727.918 288.13339 288.13339 159718.2 159718.2 804.70666 804.70666 Loop time of 51.9192 on 1 procs for 1000 steps with 8000 atoms Performance: 1.664 ns/day, 14.422 hours/ns, 19.261 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 | 51.093 | 51.093 | 51.093 | 0.0 | 98.41 Neigh | 0.18725 | 0.18725 | 0.18725 | 0.0 | 0.36 Comm | 0.047506 | 0.047506 | 0.047506 | 0.0 | 0.09 Output | 0.00010581 | 0.00010581 | 0.00010581 | 0.0 | 0.00 Modify | 0.53505 | 0.53505 | 0.53505 | 0.0 | 1.03 Other | | 0.05586 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226806.0 ave 226806 max 226806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226806 Ave neighs/atom = 28.350750 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.10661401381, Press = -0.755513804067975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36430.002 -36430.002 -36727.918 -36727.918 288.13339 288.13339 159718.2 159718.2 804.70666 804.70666 73000 -36424.774 -36424.774 -36727.436 -36727.436 292.72401 292.72401 159886.68 159886.68 -138.66365 -138.66365 Loop time of 51.7877 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.385 hours/ns, 19.310 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 | 51.112 | 51.112 | 51.112 | 0.0 | 98.70 Neigh | 0.037368 | 0.037368 | 0.037368 | 0.0 | 0.07 Comm | 0.046388 | 0.046388 | 0.046388 | 0.0 | 0.09 Output | 0.00011549 | 0.00011549 | 0.00011549 | 0.0 | 0.00 Modify | 0.53514 | 0.53514 | 0.53514 | 0.0 | 1.03 Other | | 0.0568 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226962.0 ave 226962 max 226962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226962 Ave neighs/atom = 28.370250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.111745310786, Press = -0.807179461146096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36424.774 -36424.774 -36727.436 -36727.436 292.72401 292.72401 159886.68 159886.68 -138.66365 -138.66365 74000 -36429.789 -36429.789 -36731.902 -36731.902 292.19243 292.19243 159834.95 159834.95 51.086791 51.086791 Loop time of 51.8399 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.400 hours/ns, 19.290 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 | 51.089 | 51.089 | 51.089 | 0.0 | 98.55 Neigh | 0.11211 | 0.11211 | 0.11211 | 0.0 | 0.22 Comm | 0.046905 | 0.046905 | 0.046905 | 0.0 | 0.09 Output | 0.00010756 | 0.00010756 | 0.00010756 | 0.0 | 0.00 Modify | 0.53519 | 0.53519 | 0.53519 | 0.0 | 1.03 Other | | 0.05639 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226952.0 ave 226952 max 226952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226952 Ave neighs/atom = 28.369000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.124884530302, Press = -0.336113463499766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -36429.789 -36429.789 -36731.902 -36731.902 292.19243 292.19243 159834.95 159834.95 51.086791 51.086791 75000 -36421.182 -36421.182 -36726.434 -36726.434 295.22835 295.22835 159917.98 159917.98 -373.59356 -373.59356 Loop time of 51.6815 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.356 hours/ns, 19.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.044 | 51.044 | 51.044 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044737 | 0.044737 | 0.044737 | 0.0 | 0.09 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.00 Modify | 0.53552 | 0.53552 | 0.53552 | 0.0 | 1.04 Other | | 0.05729 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226988.0 ave 226988 max 226988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226988 Ave neighs/atom = 28.373500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.134613611907, Press = -0.543391108053875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -36421.182 -36421.182 -36726.434 -36726.434 295.22835 295.22835 159917.98 159917.98 -373.59356 -373.59356 76000 -36429.795 -36429.795 -36735.442 -36735.442 295.61042 295.61042 159843.24 159843.24 344.01496 344.01496 Loop time of 51.7072 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.363 hours/ns, 19.340 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 | 51.07 | 51.07 | 51.07 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044516 | 0.044516 | 0.044516 | 0.0 | 0.09 Output | 9.0185e-05 | 9.0185e-05 | 9.0185e-05 | 0.0 | 0.00 Modify | 0.53513 | 0.53513 | 0.53513 | 0.0 | 1.03 Other | | 0.05709 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227058.0 ave 227058 max 227058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227058 Ave neighs/atom = 28.382250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.141133445068, Press = -0.385655358207902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -36429.795 -36429.795 -36735.442 -36735.442 295.61042 295.61042 159843.24 159843.24 344.01496 344.01496 77000 -36421.715 -36421.715 -36730.372 -36730.372 298.5215 298.5215 159870.03 159870.03 -70.005156 -70.005156 Loop time of 51.6886 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.358 hours/ns, 19.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.052 | 51.052 | 51.052 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044723 | 0.044723 | 0.044723 | 0.0 | 0.09 Output | 0.00011001 | 0.00011001 | 0.00011001 | 0.0 | 0.00 Modify | 0.53513 | 0.53513 | 0.53513 | 0.0 | 1.04 Other | | 0.05714 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226772.0 ave 226772 max 226772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226772 Ave neighs/atom = 28.346500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159901572897, Press = -0.634342886966487 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -36421.715 -36421.715 -36730.372 -36730.372 298.5215 298.5215 159870.03 159870.03 -70.005156 -70.005156 78000 -36433.479 -36433.479 -36732.607 -36732.607 289.3063 289.3063 159739.11 159739.11 609.65666 609.65666 Loop time of 51.698 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 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 | 51.062 | 51.062 | 51.062 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 0.09 Output | 0.00011498 | 0.00011498 | 0.00011498 | 0.0 | 0.00 Modify | 0.5353 | 0.5353 | 0.5353 | 0.0 | 1.04 Other | | 0.05673 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226992.0 ave 226992 max 226992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226992 Ave neighs/atom = 28.374000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154897987303, Press = -0.689745593793373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -36433.479 -36433.479 -36732.607 -36732.607 289.3063 289.3063 159739.11 159739.11 609.65666 609.65666 79000 -36424.613 -36424.613 -36730.958 -36730.958 296.28574 296.28574 159875.84 159875.84 66.049777 66.049777 Loop time of 51.8203 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 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 | 51.108 | 51.108 | 51.108 | 0.0 | 98.62 Neigh | 0.074846 | 0.074846 | 0.074846 | 0.0 | 0.14 Comm | 0.04589 | 0.04589 | 0.04589 | 0.0 | 0.09 Output | 0.00010658 | 0.00010658 | 0.00010658 | 0.0 | 0.00 Modify | 0.5352 | 0.5352 | 0.5352 | 0.0 | 1.03 Other | | 0.05661 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226940.0 ave 226940 max 226940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226940 Ave neighs/atom = 28.367500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.152043255269, Press = -0.67341571181096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -36424.613 -36424.613 -36730.958 -36730.958 296.28574 296.28574 159875.84 159875.84 66.049777 66.049777 80000 -36430.331 -36430.331 -36730.291 -36730.291 290.11047 290.11047 159770.22 159770.22 336.69771 336.69771 Loop time of 51.8802 on 1 procs for 1000 steps with 8000 atoms Performance: 1.665 ns/day, 14.411 hours/ns, 19.275 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 | 51.129 | 51.129 | 51.129 | 0.0 | 98.55 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.22 Comm | 0.046925 | 0.046925 | 0.046925 | 0.0 | 0.09 Output | 0.00011092 | 0.00011092 | 0.00011092 | 0.0 | 0.00 Modify | 0.53534 | 0.53534 | 0.53534 | 0.0 | 1.03 Other | | 0.05615 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227048.0 ave 227048 max 227048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227048 Ave neighs/atom = 28.381000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.15637156572, Press = -0.555366730248832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -36430.331 -36430.331 -36730.291 -36730.291 290.11047 290.11047 159770.22 159770.22 336.69771 336.69771 81000 -36428.653 -36428.653 -36729.13 -36729.13 290.60934 290.60934 159895.9 159895.9 -191.65508 -191.65508 Loop time of 52.1863 on 1 procs for 1000 steps with 8000 atoms Performance: 1.656 ns/day, 14.496 hours/ns, 19.162 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 | 51.49 | 51.49 | 51.49 | 0.0 | 98.67 Neigh | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.07 Comm | 0.047497 | 0.047497 | 0.047497 | 0.0 | 0.09 Output | 0.00011877 | 0.00011877 | 0.00011877 | 0.0 | 0.00 Modify | 0.54622 | 0.54622 | 0.54622 | 0.0 | 1.05 Other | | 0.06366 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226904.0 ave 226904 max 226904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226904 Ave neighs/atom = 28.363000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.166221933873, Press = -0.583498263927915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -36428.653 -36428.653 -36729.13 -36729.13 290.60934 290.60934 159895.9 159895.9 -191.65508 -191.65508 82000 -36425.525 -36425.525 -36727.827 -36727.827 292.37531 292.37531 159913.32 159913.32 -502.12693 -502.12693 Loop time of 51.803 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.390 hours/ns, 19.304 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 | 51.091 | 51.091 | 51.091 | 0.0 | 98.62 Neigh | 0.074608 | 0.074608 | 0.074608 | 0.0 | 0.14 Comm | 0.046343 | 0.046343 | 0.046343 | 0.0 | 0.09 Output | 0.00010741 | 0.00010741 | 0.00010741 | 0.0 | 0.00 Modify | 0.53505 | 0.53505 | 0.53505 | 0.0 | 1.03 Other | | 0.05631 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226908.0 ave 226908 max 226908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226908 Ave neighs/atom = 28.363500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.160148449906, Press = -0.701743781297322 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -36425.525 -36425.525 -36727.827 -36727.827 292.37531 292.37531 159913.32 159913.32 -502.12693 -502.12693 83000 -36429.12 -36429.12 -36729.877 -36729.877 290.88036 290.88036 159689.81 159689.81 1171.1915 1171.1915 Loop time of 51.7279 on 1 procs for 1000 steps with 8000 atoms Performance: 1.670 ns/day, 14.369 hours/ns, 19.332 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 | 51.091 | 51.091 | 51.091 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044544 | 0.044544 | 0.044544 | 0.0 | 0.09 Output | 9.8916e-05 | 9.8916e-05 | 9.8916e-05 | 0.0 | 0.00 Modify | 0.53529 | 0.53529 | 0.53529 | 0.0 | 1.03 Other | | 0.05716 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227060.0 ave 227060 max 227060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227060 Ave neighs/atom = 28.382500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154578160837, Press = -0.616511550584724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -36429.12 -36429.12 -36729.877 -36729.877 290.88036 290.88036 159689.81 159689.81 1171.1915 1171.1915 84000 -36424.136 -36424.136 -36728.729 -36728.729 294.59127 294.59127 159846.43 159846.43 -13.167126 -13.167126 Loop time of 51.7082 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.363 hours/ns, 19.339 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 | 51.072 | 51.072 | 51.072 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044444 | 0.044444 | 0.044444 | 0.0 | 0.09 Output | 8.7881e-05 | 8.7881e-05 | 8.7881e-05 | 0.0 | 0.00 Modify | 0.53523 | 0.53523 | 0.53523 | 0.0 | 1.04 Other | | 0.05669 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226936.0 ave 226936 max 226936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226936 Ave neighs/atom = 28.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.152445160591, Press = -0.427230576417718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -36424.136 -36424.136 -36728.729 -36728.729 294.59127 294.59127 159846.43 159846.43 -13.167126 -13.167126 85000 -36429.405 -36429.405 -36731.817 -36731.817 292.48207 292.48207 159968.41 159968.41 -693.96141 -693.96141 Loop time of 51.781 on 1 procs for 1000 steps with 8000 atoms Performance: 1.669 ns/day, 14.384 hours/ns, 19.312 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 | 51.106 | 51.106 | 51.106 | 0.0 | 98.70 Neigh | 0.03735 | 0.03735 | 0.03735 | 0.0 | 0.07 Comm | 0.045615 | 0.045615 | 0.045615 | 0.0 | 0.09 Output | 0.00011682 | 0.00011682 | 0.00011682 | 0.0 | 0.00 Modify | 0.53535 | 0.53535 | 0.53535 | 0.0 | 1.03 Other | | 0.05696 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227048.0 ave 227048 max 227048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227048 Ave neighs/atom = 28.381000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.168842642654, Press = -0.524471191938812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -36429.405 -36429.405 -36731.817 -36731.817 292.48207 292.48207 159968.41 159968.41 -693.96141 -693.96141 86000 -36419.593 -36419.593 -36727.213 -36727.213 297.51943 297.51943 159704.39 159704.39 983.71196 983.71196 Loop time of 51.7121 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.338 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 | 51.076 | 51.076 | 51.076 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044148 | 0.044148 | 0.044148 | 0.0 | 0.09 Output | 0.00010275 | 0.00010275 | 0.00010275 | 0.0 | 0.00 Modify | 0.53537 | 0.53537 | 0.53537 | 0.0 | 1.04 Other | | 0.05677 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5023.00 ave 5023 max 5023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226908.0 ave 226908 max 226908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226908 Ave neighs/atom = 28.363500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177676047768, Press = -0.404005818017911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -36419.593 -36419.593 -36727.213 -36727.213 297.51943 297.51943 159704.39 159704.39 983.71196 983.71196 87000 -36427.854 -36427.854 -36731.156 -36731.156 293.34259 293.34259 159924.31 159924.31 -459.92518 -459.92518 Loop time of 51.709 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.339 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 | 51.072 | 51.072 | 51.072 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044279 | 0.044279 | 0.044279 | 0.0 | 0.09 Output | 0.00010387 | 0.00010387 | 0.00010387 | 0.0 | 0.00 Modify | 0.53521 | 0.53521 | 0.53521 | 0.0 | 1.04 Other | | 0.05718 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227098.0 ave 227098 max 227098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227098 Ave neighs/atom = 28.387250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.192125547967, Press = -0.453015884528172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -36427.854 -36427.854 -36731.156 -36731.156 293.34259 293.34259 159924.31 159924.31 -459.92518 -459.92518 88000 -36424.946 -36424.946 -36726.487 -36726.487 291.63975 291.63975 159880.68 159880.68 -52.395644 -52.395644 Loop time of 51.7002 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.361 hours/ns, 19.342 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 | 51.063 | 51.063 | 51.063 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044865 | 0.044865 | 0.044865 | 0.0 | 0.09 Output | 9.9179e-05 | 9.9179e-05 | 9.9179e-05 | 0.0 | 0.00 Modify | 0.53524 | 0.53524 | 0.53524 | 0.0 | 1.04 Other | | 0.05716 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226922.0 ave 226922 max 226922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226922 Ave neighs/atom = 28.365250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.189654684313, Press = -0.671527306831364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -36424.946 -36424.946 -36726.487 -36726.487 291.63975 291.63975 159880.68 159880.68 -52.395644 -52.395644 89000 -36432.81 -36432.81 -36732.209 -36732.209 289.56772 289.56772 159774.49 159774.49 137.39619 137.39619 Loop time of 51.7074 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.363 hours/ns, 19.340 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 | 51.071 | 51.071 | 51.071 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 0.09 Output | 0.00010438 | 0.00010438 | 0.00010438 | 0.0 | 0.00 Modify | 0.5355 | 0.5355 | 0.5355 | 0.0 | 1.04 Other | | 0.05695 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226960.0 ave 226960 max 226960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226960 Ave neighs/atom = 28.370000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.179485616792, Press = -0.358542901427311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -36432.81 -36432.81 -36732.209 -36732.209 289.56772 289.56772 159774.49 159774.49 137.39619 137.39619 90000 -36415.931 -36415.931 -36725.74 -36725.74 299.63535 299.63535 159632.08 159632.08 1028.4394 1028.4394 Loop time of 51.8263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.396 hours/ns, 19.295 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 | 51.15 | 51.15 | 51.15 | 0.0 | 98.69 Neigh | 0.037461 | 0.037461 | 0.037461 | 0.0 | 0.07 Comm | 0.046768 | 0.046768 | 0.046768 | 0.0 | 0.09 Output | 0.00010364 | 0.00010364 | 0.00010364 | 0.0 | 0.00 Modify | 0.53552 | 0.53552 | 0.53552 | 0.0 | 1.03 Other | | 0.05679 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227074.0 ave 227074 max 227074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227074 Ave neighs/atom = 28.384250 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.187332433913, Press = -0.375658561249932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -36415.931 -36415.931 -36725.74 -36725.74 299.63535 299.63535 159632.08 159632.08 1028.4394 1028.4394 91000 -36430.177 -36430.177 -36733.489 -36733.489 293.35191 293.35191 159844.4 159844.4 -163.62394 -163.62394 Loop time of 51.8207 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 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 | 51.145 | 51.145 | 51.145 | 0.0 | 98.70 Neigh | 0.037557 | 0.037557 | 0.037557 | 0.0 | 0.07 Comm | 0.046656 | 0.046656 | 0.046656 | 0.0 | 0.09 Output | 9.092e-05 | 9.092e-05 | 9.092e-05 | 0.0 | 0.00 Modify | 0.53512 | 0.53512 | 0.53512 | 0.0 | 1.03 Other | | 0.05666 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227072.0 ave 227072 max 227072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227072 Ave neighs/atom = 28.384000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.190420785923, Press = -0.450290695772935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -36430.177 -36430.177 -36733.489 -36733.489 293.35191 293.35191 159844.4 159844.4 -163.62394 -163.62394 92000 -36426.362 -36426.362 -36730.338 -36730.338 293.99466 293.99466 159870.94 159870.94 -70.973587 -70.973587 Loop time of 51.8264 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.396 hours/ns, 19.295 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 | 51.114 | 51.114 | 51.114 | 0.0 | 98.62 Neigh | 0.074842 | 0.074842 | 0.074842 | 0.0 | 0.14 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 0.09 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.53533 | 0.53533 | 0.53533 | 0.0 | 1.03 Other | | 0.05653 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227102.0 ave 227102 max 227102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227102 Ave neighs/atom = 28.387750 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.202611208385, Press = -0.451748416021569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -36426.362 -36426.362 -36730.338 -36730.338 293.99466 293.99466 159870.94 159870.94 -70.973587 -70.973587 93000 -36425.155 -36425.155 -36730.389 -36730.389 295.21043 295.21043 159852.43 159852.43 -175.94675 -175.94675 Loop time of 51.8212 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 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 | 51.108 | 51.108 | 51.108 | 0.0 | 98.62 Neigh | 0.074885 | 0.074885 | 0.074885 | 0.0 | 0.14 Comm | 0.046479 | 0.046479 | 0.046479 | 0.0 | 0.09 Output | 0.00010875 | 0.00010875 | 0.00010875 | 0.0 | 0.00 Modify | 0.5352 | 0.5352 | 0.5352 | 0.0 | 1.03 Other | | 0.0566 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226904.0 ave 226904 max 226904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226904 Ave neighs/atom = 28.363000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.205653909814, Press = -0.734310714367517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -36425.155 -36425.155 -36730.389 -36730.389 295.21043 295.21043 159852.43 159852.43 -175.94675 -175.94675 94000 -36426.618 -36426.618 -36734.007 -36734.007 297.29488 297.29488 159640.61 159640.61 1072.6898 1072.6898 Loop time of 51.7185 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.366 hours/ns, 19.335 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 | 51.082 | 51.082 | 51.082 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044288 | 0.044288 | 0.044288 | 0.0 | 0.09 Output | 0.00010642 | 0.00010642 | 0.00010642 | 0.0 | 0.00 Modify | 0.53533 | 0.53533 | 0.53533 | 0.0 | 1.04 Other | | 0.05684 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227036.0 ave 227036 max 227036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227036 Ave neighs/atom = 28.379500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.223981450669, Press = -0.415409801516738 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -36426.618 -36426.618 -36734.007 -36734.007 297.29488 297.29488 159640.61 159640.61 1072.6898 1072.6898 95000 -36426.244 -36426.244 -36730.89 -36730.89 294.64218 294.64218 159809.83 159809.83 202.37256 202.37256 Loop time of 51.7309 on 1 procs for 1000 steps with 8000 atoms Performance: 1.670 ns/day, 14.370 hours/ns, 19.331 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 | 51.094 | 51.094 | 51.094 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044291 | 0.044291 | 0.044291 | 0.0 | 0.09 Output | 9.708e-05 | 9.708e-05 | 9.708e-05 | 0.0 | 0.00 Modify | 0.53523 | 0.53523 | 0.53523 | 0.0 | 1.03 Other | | 0.05697 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5033.00 ave 5033 max 5033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227168.0 ave 227168 max 227168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227168 Ave neighs/atom = 28.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231869199331, Press = -0.286473724594339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -36426.244 -36426.244 -36730.89 -36730.89 294.64218 294.64218 159809.83 159809.83 202.37256 202.37256 96000 -36421.983 -36421.983 -36729.308 -36729.308 297.23375 297.23375 159872.07 159872.07 -329.70968 -329.70968 Loop time of 51.809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.391 hours/ns, 19.302 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 | 51.132 | 51.132 | 51.132 | 0.0 | 98.69 Neigh | 0.037468 | 0.037468 | 0.037468 | 0.0 | 0.07 Comm | 0.046526 | 0.046526 | 0.046526 | 0.0 | 0.09 Output | 0.00011132 | 0.00011132 | 0.00011132 | 0.0 | 0.00 Modify | 0.53597 | 0.53597 | 0.53597 | 0.0 | 1.03 Other | | 0.05675 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226982.0 ave 226982 max 226982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226982 Ave neighs/atom = 28.372750 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.249182000958, Press = -0.385204270936657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -36421.983 -36421.983 -36729.308 -36729.308 297.23375 297.23375 159872.07 159872.07 -329.70968 -329.70968 97000 -36430.806 -36430.806 -36731.951 -36731.951 291.25638 291.25638 160016.01 160016.01 -1289.1086 -1289.1086 Loop time of 51.9079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.664 ns/day, 14.419 hours/ns, 19.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.082 | 51.082 | 51.082 | 0.0 | 98.41 Neigh | 0.18715 | 0.18715 | 0.18715 | 0.0 | 0.36 Comm | 0.047591 | 0.047591 | 0.047591 | 0.0 | 0.09 Output | 0.00010854 | 0.00010854 | 0.00010854 | 0.0 | 0.00 Modify | 0.5349 | 0.5349 | 0.5349 | 0.0 | 1.03 Other | | 0.05582 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5030.00 ave 5030 max 5030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226976.0 ave 226976 max 226976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226976 Ave neighs/atom = 28.372000 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.250856657519, Press = -0.373345577083399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -36430.806 -36430.806 -36731.951 -36731.951 291.25638 291.25638 160016.01 160016.01 -1289.1086 -1289.1086 98000 -36423.224 -36423.224 -36727.668 -36727.668 294.44674 294.44674 159745.09 159745.09 460.59576 460.59576 Loop time of 51.825 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.396 hours/ns, 19.296 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 | 51.075 | 51.075 | 51.075 | 0.0 | 98.55 Neigh | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.22 Comm | 0.046712 | 0.046712 | 0.046712 | 0.0 | 0.09 Output | 8.5798e-05 | 8.5798e-05 | 8.5798e-05 | 0.0 | 0.00 Modify | 0.53473 | 0.53473 | 0.53473 | 0.0 | 1.03 Other | | 0.05651 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227032.0 ave 227032 max 227032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227032 Ave neighs/atom = 28.379000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.260651125969, Press = -0.277600596528202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -36423.224 -36423.224 -36727.668 -36727.668 294.44674 294.44674 159745.09 159745.09 460.59576 460.59576 99000 -36425.116 -36425.116 -36727.561 -36727.561 292.5135 292.5135 159817.98 159817.98 119.97396 119.97396 Loop time of 51.8026 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.390 hours/ns, 19.304 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 | 51.089 | 51.089 | 51.089 | 0.0 | 98.62 Neigh | 0.074966 | 0.074966 | 0.074966 | 0.0 | 0.14 Comm | 0.046592 | 0.046592 | 0.046592 | 0.0 | 0.09 Output | 0.00010918 | 0.00010918 | 0.00010918 | 0.0 | 0.00 Modify | 0.53519 | 0.53519 | 0.53519 | 0.0 | 1.03 Other | | 0.05652 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227098.0 ave 227098 max 227098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227098 Ave neighs/atom = 28.387250 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.263475406468, Press = -0.553426693780683 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -36425.116 -36425.116 -36727.561 -36727.561 292.5135 292.5135 159817.98 159817.98 119.97396 119.97396 100000 -36422.875 -36422.875 -36725.394 -36725.394 292.58487 292.58487 159911.77 159911.77 -763.58296 -763.58296 Loop time of 51.8254 on 1 procs for 1000 steps with 8000 atoms Performance: 1.667 ns/day, 14.396 hours/ns, 19.296 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 | 51.075 | 51.075 | 51.075 | 0.0 | 98.55 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.22 Comm | 0.046997 | 0.046997 | 0.046997 | 0.0 | 0.09 Output | 0.00010599 | 0.00010599 | 0.00010599 | 0.0 | 0.00 Modify | 0.53481 | 0.53481 | 0.53481 | 0.0 | 1.03 Other | | 0.05622 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226932.0 ave 226932 max 226932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226932 Ave neighs/atom = 28.366500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.274070546043, Press = -0.437445109031808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -36422.875 -36422.875 -36725.394 -36725.394 292.58487 292.58487 159911.77 159911.77 -763.58296 -763.58296 101000 -36432.161 -36432.161 -36734.462 -36734.462 292.37398 292.37398 159750.46 159750.46 318.37986 318.37986 Loop time of 51.6574 on 1 procs for 1000 steps with 8000 atoms Performance: 1.673 ns/day, 14.349 hours/ns, 19.358 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 | 51.021 | 51.021 | 51.021 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04422 | 0.04422 | 0.04422 | 0.0 | 0.09 Output | 0.0001011 | 0.0001011 | 0.0001011 | 0.0 | 0.00 Modify | 0.53468 | 0.53468 | 0.53468 | 0.0 | 1.04 Other | | 0.05706 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227072.0 ave 227072 max 227072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227072 Ave neighs/atom = 28.384000 Neighbor list builds = 0 Dangerous builds = 0 159859.255368509 LAMMPS calculation completed