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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.2499448559 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_353977746962_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.25 66167.25 2779.9252 2779.9252 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 Loop time of 137.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.181 hours/ns, 7.275 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.03 | 137.03 | 137.03 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053416 | 0.053416 | 0.053416 | 0.0 | 0.04 Output | 0.00028871 | 0.00028871 | 0.00028871 | 0.0 | 0.00 Modify | 0.31809 | 0.31809 | 0.31809 | 0.0 | 0.23 Other | | 0.05118 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31243 218.31243 Loop time of 137.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.218 hours/ns, 7.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.16 | 137.16 | 137.16 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052812 | 0.052812 | 0.052812 | 0.0 | 0.04 Output | 0.00014326 | 0.00014326 | 0.00014326 | 0.0 | 0.00 Modify | 0.32286 | 0.32286 | 0.32286 | 0.0 | 0.23 Other | | 0.05089 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277944.0 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 69.486000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31243 218.31243 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99502 222.99502 Loop time of 137.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.128 hours/ns, 7.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.83 | 136.83 | 136.83 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05351 | 0.05351 | 0.05351 | 0.0 | 0.04 Output | 0.00023629 | 0.00023629 | 0.00023629 | 0.0 | 0.00 Modify | 0.32226 | 0.32226 | 0.32226 | 0.0 | 0.23 Other | | 0.0525 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280600.0 ave 280600 max 280600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280600 Ave neighs/atom = 70.150000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99502 222.99502 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21554 -234.21554 Loop time of 135.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.631 hours/ns, 7.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.05 | 135.05 | 135.05 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052317 | 0.052317 | 0.052317 | 0.0 | 0.04 Output | 0.0001469 | 0.0001469 | 0.0001469 | 0.0 | 0.00 Modify | 0.31693 | 0.31693 | 0.31693 | 0.0 | 0.23 Other | | 0.0519 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279128.0 ave 279128 max 279128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279128 Ave neighs/atom = 69.782000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21554 -234.21554 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83332 336.83332 67526.848 67526.848 43.342808 43.342808 Loop time of 138.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.363 hours/ns, 7.241 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 | 137.68 | 137.68 | 137.68 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 0.04 Output | 0.00010178 | 0.00010178 | 0.00010178 | 0.0 | 0.00 Modify | 0.32502 | 0.32502 | 0.32502 | 0.0 | 0.24 Other | | 0.05015 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279716.0 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.07676435299, Press = -155.577778647752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83332 336.83332 67526.848 67526.848 43.342808 43.342808 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00228 -412.00228 Loop time of 137.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.193 hours/ns, 7.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.07 | 137.07 | 137.07 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05143 | 0.05143 | 0.05143 | 0.0 | 0.04 Output | 8.9927e-05 | 8.9927e-05 | 8.9927e-05 | 0.0 | 0.00 Modify | 0.32785 | 0.32785 | 0.32785 | 0.0 | 0.24 Other | | 0.04902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279662.0 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.915500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721096282503, Press = 14.8609624886296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00228 -412.00228 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.4528 332.4528 67451.204 67451.204 832.23765 832.23765 Loop time of 138.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.397 hours/ns, 7.234 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.8 | 137.8 | 137.8 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051761 | 0.051761 | 0.051761 | 0.0 | 0.04 Output | 0.00023994 | 0.00023994 | 0.00023994 | 0.0 | 0.00 Modify | 0.32862 | 0.32862 | 0.32862 | 0.0 | 0.24 Other | | 0.05113 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279358.0 ave 279358 max 279358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279358 Ave neighs/atom = 69.839500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207204837428, Press = -20.0077100176895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.4528 332.4528 67451.204 67451.204 832.23765 832.23765 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0262 -1389.0262 Loop time of 143.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.939 hours/ns, 6.955 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.33 | 143.33 | 143.33 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054216 | 0.054216 | 0.054216 | 0.0 | 0.04 Output | 0.00010361 | 0.00010361 | 0.00010361 | 0.0 | 0.00 Modify | 0.34385 | 0.34385 | 0.34385 | 0.0 | 0.24 Other | | 0.05469 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280514.0 ave 280514 max 280514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280514 Ave neighs/atom = 70.128500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932388236106, Press = 6.96142482293657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0262 -1389.0262 9000 -13091.531 -13091.531 -13261.173 -13261.173 328.18288 328.18288 67428.825 67428.825 954.72897 954.72897 Loop time of 142.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.605 ns/day, 39.682 hours/ns, 7.000 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.41 | 142.41 | 142.41 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05375 | 0.05375 | 0.05375 | 0.0 | 0.04 Output | 0.00010949 | 0.00010949 | 0.00010949 | 0.0 | 0.00 Modify | 0.34131 | 0.34131 | 0.34131 | 0.0 | 0.24 Other | | 0.05167 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096.0 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 69.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691169895623, Press = -1.64761830756691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.531 -13091.531 -13261.173 -13261.173 328.18288 328.18288 67428.825 67428.825 954.72897 954.72897 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.15519 334.15519 67589.821 67589.821 -722.64753 -722.64753 Loop time of 143.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.791 hours/ns, 6.981 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.79 | 142.79 | 142.79 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054658 | 0.054658 | 0.054658 | 0.0 | 0.04 Output | 0.00010342 | 0.00010342 | 0.00010342 | 0.0 | 0.00 Modify | 0.34387 | 0.34387 | 0.34387 | 0.0 | 0.24 Other | | 0.05686 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280390.0 ave 280390 max 280390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280390 Ave neighs/atom = 70.097500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.429301239889, Press = -1.63277832710793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.15519 334.15519 67589.821 67589.821 -722.64753 -722.64753 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8095 566.8095 Loop time of 139.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.653 hours/ns, 7.186 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.71 | 138.71 | 138.71 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055455 | 0.055455 | 0.055455 | 0.0 | 0.04 Output | 0.00018879 | 0.00018879 | 0.00018879 | 0.0 | 0.00 Modify | 0.33322 | 0.33322 | 0.33322 | 0.0 | 0.24 Other | | 0.05594 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172.0 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.409156674063, Press = 1.39601673588233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8095 566.8095 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55075 332.55075 67574.858 67574.858 -420.90003 -420.90003 Loop time of 137.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.200 hours/ns, 7.272 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.08 | 137.08 | 137.08 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054569 | 0.054569 | 0.054569 | 0.0 | 0.04 Output | 9.9873e-05 | 9.9873e-05 | 9.9873e-05 | 0.0 | 0.00 Modify | 0.3282 | 0.3282 | 0.3282 | 0.0 | 0.24 Other | | 0.05495 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280244.0 ave 280244 max 280244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280244 Ave neighs/atom = 70.061000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.171938271613, Press = -3.21810224511898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55075 332.55075 67574.858 67574.858 -420.90003 -420.90003 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90109 335.90109 67490.852 67490.852 256.55814 256.55814 Loop time of 138.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.394 hours/ns, 7.235 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.78 | 137.78 | 137.78 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054625 | 0.054625 | 0.054625 | 0.0 | 0.04 Output | 0.00012943 | 0.00012943 | 0.00012943 | 0.0 | 0.00 Modify | 0.33101 | 0.33101 | 0.33101 | 0.0 | 0.24 Other | | 0.05559 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279318.0 ave 279318 max 279318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279318 Ave neighs/atom = 69.829500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.233507125082, Press = 4.84645415419879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90109 335.90109 67490.852 67490.852 256.55814 256.55814 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68928 334.68928 67534.622 67534.622 -34.332901 -34.332901 Loop time of 137.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.277 hours/ns, 7.257 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.36 | 137.36 | 137.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054412 | 0.054412 | 0.054412 | 0.0 | 0.04 Output | 0.00024918 | 0.00024918 | 0.00024918 | 0.0 | 0.00 Modify | 0.32922 | 0.32922 | 0.32922 | 0.0 | 0.24 Other | | 0.05464 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279930.0 ave 279930 max 279930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279930 Ave neighs/atom = 69.982500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.168124964728, Press = -6.88487530078437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68928 334.68928 67534.622 67534.622 -34.332901 -34.332901 15000 -13091.215 -13091.215 -13258.404 -13258.404 323.43754 323.43754 7366.284 67366.284 -119.53913 -119.53913 Loop time of 139.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.817 hours/ns, 7.156 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.29 | 139.29 | 139.29 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053657 | 0.053657 | 0.053657 | 0.0 | 0.04 Output | 0.00012413 | 0.00012413 | 0.00012413 | 0.0 | 0.00 Modify | 0.34275 | 0.34275 | 0.34275 | 0.0 | 0.25 Other | | 0.05098 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281910.0 ave 281910 max 281910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281910 Ave neighs/atom = 70.477500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485984539265, Press = 2.73270639099056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13132.151 -13132.151 -13282.727 -13282.727 291.29989 291.29989 67366.284 67366.284 -119.53913 -119.53913 16000 -13131.699 -13131.699 -13284.792 -13284.792 296.16978 296.16978 67313.72 67313.72 367.15851 367.15851 Loop time of 139.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.825 hours/ns, 7.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.32 | 139.32 | 139.32 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 0.04 Output | 9.6909e-05 | 9.6909e-05 | 9.6909e-05 | 0.0 | 0.00 Modify | 0.34264 | 0.34264 | 0.34264 | 0.0 | 0.25 Other | | 0.05092 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282392.0 ave 282392 max 282392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282392 Ave neighs/atom = 70.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372371967389, Press = 0.183673937289286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13131.699 -13131.699 -13284.792 -13284.792 296.16978 296.16978 67313.72 67313.72 367.15851 367.15851 17000 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.569 67345.569 216.78058 216.78058 Loop time of 139.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.815 hours/ns, 7.156 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 | 139.29 | 139.29 | 139.29 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053553 | 0.053553 | 0.053553 | 0.0 | 0.04 Output | 0.00011068 | 0.00011068 | 0.00011068 | 0.0 | 0.00 Modify | 0.34334 | 0.34334 | 0.34334 | 0.0 | 0.25 Other | | 0.05128 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282942.0 ave 282942 max 282942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282942 Ave neighs/atom = 70.735500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376423608188, Press = -1.19797728999262 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.569 67345.569 216.78058 216.78058 18000 -13131.18 -13131.18 -13278.327 -13278.327 284.666 284.666 67325.489 67325.489 598.65708 598.65708 Loop time of 139.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.734 hours/ns, 7.171 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 | 139 | 139 | 139 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053496 | 0.053496 | 0.053496 | 0.0 | 0.04 Output | 0.00011198 | 0.00011198 | 0.00011198 | 0.0 | 0.00 Modify | 0.34144 | 0.34144 | 0.34144 | 0.0 | 0.24 Other | | 0.04966 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282680.0 ave 282680 max 282680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282680 Ave neighs/atom = 70.670000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.233778981795, Press = -1.11792593097546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13131.18 -13131.18 -13278.327 -13278.327 284.666 284.666 67325.489 67325.489 598.65708 598.65708 19000 -13132.647 -13132.647 -13282.722 -13282.722 290.32987 290.32987 67316.005 67316.005 427.62228 427.62228 Loop time of 141.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.229 hours/ns, 7.081 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.78 | 140.78 | 140.78 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05354 | 0.05354 | 0.05354 | 0.0 | 0.04 Output | 9.7181e-05 | 9.7181e-05 | 9.7181e-05 | 0.0 | 0.00 Modify | 0.3443 | 0.3443 | 0.3443 | 0.0 | 0.24 Other | | 0.04985 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282288.0 ave 282288 max 282288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282288 Ave neighs/atom = 70.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251797424058, Press = -1.87415074970319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13132.647 -13132.647 -13282.722 -13282.722 290.32987 290.32987 67316.005 67316.005 427.62228 427.62228 20000 -13129.301 -13129.301 -13281.636 -13281.636 294.70171 294.70171 67369.794 67369.794 -136.66865 -136.66865 Loop time of 141.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.336 hours/ns, 7.062 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.16 | 141.16 | 141.16 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053787 | 0.053787 | 0.053787 | 0.0 | 0.04 Output | 0.0001094 | 0.0001094 | 0.0001094 | 0.0 | 0.00 Modify | 0.34698 | 0.34698 | 0.34698 | 0.0 | 0.25 Other | | 0.04968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282508.0 ave 282508 max 282508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282508 Ave neighs/atom = 70.627000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.19430552264, Press = -4.31637654799593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13129.301 -13129.301 -13281.636 -13281.636 294.70171 294.70171 67369.794 67369.794 -136.66865 -136.66865 21000 -13136.609 -13136.609 -13286.43 -13286.43 289.83882 289.83882 67421.532 67421.532 -1037.2077 -1037.2077 Loop time of 141.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.286 hours/ns, 7.071 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.97 | 140.97 | 140.97 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054433 | 0.054433 | 0.054433 | 0.0 | 0.04 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 0.25 Other | | 0.05432 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281782.0 ave 281782 max 281782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281782 Ave neighs/atom = 70.445500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090625255039, Press = -2.59742852809629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13136.609 -13136.609 -13286.43 -13286.43 289.83882 289.83882 67421.532 67421.532 -1037.2077 -1037.2077 22000 -13128.36 -13128.36 -13279.721 -13279.721 292.81814 292.81814 67446.274 67446.274 -803.09647 -803.09647 Loop time of 142.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.489 hours/ns, 7.034 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.69 | 141.69 | 141.69 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055675 | 0.055675 | 0.055675 | 0.0 | 0.04 Output | 0.00010945 | 0.00010945 | 0.00010945 | 0.0 | 0.00 Modify | 0.35395 | 0.35395 | 0.35395 | 0.0 | 0.25 Other | | 0.05723 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282270.0 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.567500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016485667244, Press = -0.617468907293638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13128.36 -13128.36 -13279.721 -13279.721 292.81814 292.81814 67446.274 67446.274 -803.09647 -803.09647 23000 -13130.699 -13130.699 -13284.266 -13284.266 297.08637 297.08637 67393.714 67393.714 -468.04509 -468.04509 Loop time of 140.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.976 hours/ns, 7.127 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.85 | 139.85 | 139.85 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056286 | 0.056286 | 0.056286 | 0.0 | 0.04 Output | 0.00011164 | 0.00011164 | 0.00011164 | 0.0 | 0.00 Modify | 0.34926 | 0.34926 | 0.34926 | 0.0 | 0.25 Other | | 0.05663 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281514.0 ave 281514 max 281514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281514 Ave neighs/atom = 70.378500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958754224908, Press = 0.365107120522731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13130.699 -13130.699 -13284.266 -13284.266 297.08637 297.08637 67393.714 67393.714 -468.04509 -468.04509 24000 -13129.608 -13129.608 -13280.442 -13280.442 291.79814 291.79814 67352.399 67352.399 162.69275 162.69275 Loop time of 143.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.888 hours/ns, 6.964 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.13 | 143.13 | 143.13 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055933 | 0.055933 | 0.055933 | 0.0 | 0.04 Output | 0.00010439 | 0.00010439 | 0.00010439 | 0.0 | 0.00 Modify | 0.35832 | 0.35832 | 0.35832 | 0.0 | 0.25 Other | | 0.05515 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282330.0 ave 282330 max 282330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282330 Ave neighs/atom = 70.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956649687834, Press = 0.571507179694308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13129.608 -13129.608 -13280.442 -13280.442 291.79814 291.79814 67352.399 67352.399 162.69275 162.69275 25000 -13133.59 -13133.59 -13286.586 -13286.586 295.98012 295.98012 67269.161 67269.161 759.03312 759.03312 Loop time of 140.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.107 hours/ns, 7.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.34 | 140.34 | 140.34 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053342 | 0.053342 | 0.053342 | 0.0 | 0.04 Output | 9.2564e-05 | 9.2564e-05 | 9.2564e-05 | 0.0 | 0.00 Modify | 0.34511 | 0.34511 | 0.34511 | 0.0 | 0.25 Other | | 0.05002 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282460.0 ave 282460 max 282460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282460 Ave neighs/atom = 70.615000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.050836204822, Press = 0.624044513447025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13133.59 -13133.59 -13286.586 -13286.586 295.98012 295.98012 67269.161 67269.161 759.03312 759.03312 26000 -13129.58 -13129.58 -13282.197 -13282.197 295.24719 295.24719 67195.754 67195.754 1867.697 1867.697 Loop time of 140.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.015 hours/ns, 7.120 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 | 140.01 | 140.01 | 140.01 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053582 | 0.053582 | 0.053582 | 0.0 | 0.04 Output | 0.00010807 | 0.00010807 | 0.00010807 | 0.0 | 0.00 Modify | 0.34449 | 0.34449 | 0.34449 | 0.0 | 0.25 Other | | 0.04998 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283540.0 ave 283540 max 283540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283540 Ave neighs/atom = 70.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032065331529, Press = -0.716066462566133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13129.58 -13129.58 -13282.197 -13282.197 295.24719 295.24719 67195.754 67195.754 1867.697 1867.697 27000 -13134.979 -13134.979 -13283.439 -13283.439 287.20481 287.20481 67287.577 67287.577 618.47151 618.47151 Loop time of 140.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.977 hours/ns, 7.127 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 | 139.87 | 139.87 | 139.87 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053301 | 0.053301 | 0.053301 | 0.0 | 0.04 Output | 0.0001039 | 0.0001039 | 0.0001039 | 0.0 | 0.00 Modify | 0.34233 | 0.34233 | 0.34233 | 0.0 | 0.24 Other | | 0.04984 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283952.0 ave 283952 max 283952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283952 Ave neighs/atom = 70.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956219530581, Press = -1.6825080844966 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13134.979 -13134.979 -13283.439 -13283.439 287.20481 287.20481 67287.577 67287.577 618.47151 618.47151 28000 -13127.543 -13127.543 -13281.933 -13281.933 298.67953 298.67953 67382.194 67382.194 -218.64846 -218.64846 Loop time of 139.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.738 hours/ns, 7.171 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.01 | 139.01 | 139.01 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053198 | 0.053198 | 0.053198 | 0.0 | 0.04 Output | 0.00010239 | 0.00010239 | 0.00010239 | 0.0 | 0.00 Modify | 0.34001 | 0.34001 | 0.34001 | 0.0 | 0.24 Other | | 0.04967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283032.0 ave 283032 max 283032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283032 Ave neighs/atom = 70.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927881783062, Press = -1.14680616355489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13127.543 -13127.543 -13281.933 -13281.933 298.67953 298.67953 67382.194 67382.194 -218.64846 -218.64846 29000 -13129.17 -13129.17 -13280.481 -13280.481 292.72253 292.72253 67404.538 67404.538 -411.86262 -411.86262 Loop time of 140.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.926 hours/ns, 7.136 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.69 | 139.69 | 139.69 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053566 | 0.053566 | 0.053566 | 0.0 | 0.04 Output | 0.00010959 | 0.00010959 | 0.00010959 | 0.0 | 0.00 Modify | 0.34339 | 0.34339 | 0.34339 | 0.0 | 0.25 Other | | 0.0503 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282274.0 ave 282274 max 282274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282274 Ave neighs/atom = 70.568500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950469840868, Press = -1.10231193053451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13129.17 -13129.17 -13280.481 -13280.481 292.72253 292.72253 67404.538 67404.538 -411.86262 -411.86262 30000 -13132.957 -13132.957 -13282.507 -13282.507 289.31313 289.31313 67411.886 67411.886 -669.47303 -669.47303 Loop time of 139.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.853 hours/ns, 7.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.43 | 139.43 | 139.43 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053132 | 0.053132 | 0.053132 | 0.0 | 0.04 Output | 0.00010306 | 0.00010306 | 0.00010306 | 0.0 | 0.00 Modify | 0.3419 | 0.3419 | 0.3419 | 0.0 | 0.24 Other | | 0.04972 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281750.0 ave 281750 max 281750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281750 Ave neighs/atom = 70.437500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041090932343, Press = -0.405636680175973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13132.957 -13132.957 -13282.507 -13282.507 289.31313 289.31313 67411.886 67411.886 -669.47303 -669.47303 31000 -13131.079 -13131.079 -13280.228 -13280.228 288.53866 288.53866 67489.31 67489.31 -1397.4609 -1397.4609 Loop time of 136.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.999 hours/ns, 7.310 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 | 136.36 | 136.36 | 136.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052467 | 0.052467 | 0.052467 | 0.0 | 0.04 Output | 0.00011128 | 0.00011128 | 0.00011128 | 0.0 | 0.00 Modify | 0.33527 | 0.33527 | 0.33527 | 0.0 | 0.25 Other | | 0.04996 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281960.0 ave 281960 max 281960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281960 Ave neighs/atom = 70.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.043927896085, Press = 1.07419853538319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13131.079 -13131.079 -13280.228 -13280.228 288.53866 288.53866 67489.31 67489.31 -1397.4609 -1397.4609 32000 -13130.632 -13130.632 -13281.966 -13281.966 292.76622 292.76622 67360.543 67360.543 -1.0655554 -1.0655554 Loop time of 137.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.057 hours/ns, 7.299 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 | 136.56 | 136.56 | 136.56 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0526 | 0.0526 | 0.0526 | 0.0 | 0.04 Output | 0.00010176 | 0.00010176 | 0.00010176 | 0.0 | 0.00 Modify | 0.33743 | 0.33743 | 0.33743 | 0.0 | 0.25 Other | | 0.05039 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281044.0 ave 281044 max 281044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281044 Ave neighs/atom = 70.261000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.975562716782, Press = 1.68674640652077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13130.632 -13130.632 -13281.966 -13281.966 292.76622 292.76622 67360.543 67360.543 -1.0655554 -1.0655554 33000 -13133.389 -13133.389 -13284.85 -13284.85 293.01129 293.01129 67295.781 67295.781 552.47991 552.47991 Loop time of 138.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.541 hours/ns, 7.207 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 | 138.3 | 138.3 | 138.3 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052974 | 0.052974 | 0.052974 | 0.0 | 0.04 Output | 0.00010942 | 0.00010942 | 0.00010942 | 0.0 | 0.00 Modify | 0.34204 | 0.34204 | 0.34204 | 0.0 | 0.25 Other | | 0.05019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282278.0 ave 282278 max 282278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282278 Ave neighs/atom = 70.569500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941068, Press = 0.268559041180957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13084.501 -13084.501 -13255.745 -13255.745 331.28284 331.28284 67633.397 67633.397 -827.77304 -827.77304 34000 -13086.951 -13086.951 -13259.505 -13259.505 333.81684 333.81684 67460.76 67460.76 833.63945 833.63945 Loop time of 138.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.479 hours/ns, 7.219 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 | 138.09 | 138.09 | 138.09 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05176 | 0.05176 | 0.05176 | 0.0 | 0.04 Output | 0.00010893 | 0.00010893 | 0.00010893 | 0.0 | 0.00 Modify | 0.32927 | 0.32927 | 0.32927 | 0.0 | 0.24 Other | | 0.04932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278680.0 ave 278680 max 278680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278680 Ave neighs/atom = 69.670000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792216562792, Press = 0.178234718772438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13086.951 -13086.951 -13259.505 -13259.505 333.81684 333.81684 67460.76 67460.76 833.63945 833.63945 35000 -13088.412 -13088.412 -13258.464 -13258.464 328.97614 328.97614 67592.226 67592.226 -673.5012 -673.5012 Loop time of 140.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.033 hours/ns, 7.117 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.08 | 140.08 | 140.08 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052893 | 0.052893 | 0.052893 | 0.0 | 0.04 Output | 0.00010255 | 0.00010255 | 0.00010255 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 0.24 Other | | 0.04992 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280500.0 ave 280500 max 280500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280500 Ave neighs/atom = 70.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872739485003, Press = -0.192928471996662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13088.412 -13088.412 -13258.464 -13258.464 328.97614 328.97614 67592.226 67592.226 -673.5012 -673.5012 36000 -13082.171 -13082.171 -13257.023 -13257.023 338.26168 338.26168 67479.678 67479.678 833.54542 833.54542 Loop time of 136.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.006 hours/ns, 7.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.39 | 136.39 | 136.39 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052034 | 0.052034 | 0.052034 | 0.0 | 0.04 Output | 0.00010561 | 0.00010561 | 0.00010561 | 0.0 | 0.00 Modify | 0.32588 | 0.32588 | 0.32588 | 0.0 | 0.24 Other | | 0.05028 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279338.0 ave 279338 max 279338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279338 Ave neighs/atom = 69.834500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919549855424, Press = 1.14122483540033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13082.171 -13082.171 -13257.023 -13257.023 338.26168 338.26168 67479.678 67479.678 833.54542 833.54542 37000 -13091.501 -13091.501 -13262.197 -13262.197 330.22297 330.22297 67593.669 67593.669 -870.73368 -870.73368 Loop time of 137.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.173 hours/ns, 7.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.99 | 136.99 | 136.99 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052234 | 0.052234 | 0.052234 | 0.0 | 0.04 Output | 0.0001182 | 0.0001182 | 0.0001182 | 0.0 | 0.00 Modify | 0.32645 | 0.32645 | 0.32645 | 0.0 | 0.24 Other | | 0.05112 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280034.0 ave 280034 max 280034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280034 Ave neighs/atom = 70.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928732051567, Press = -1.8148817856267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13091.501 -13091.501 -13262.197 -13262.197 330.22297 330.22297 67593.669 67593.669 -870.73368 -870.73368 38000 -13086.321 -13086.321 -13257.308 -13257.308 330.78479 330.78479 67528.192 67528.192 180.43123 180.43123 Loop time of 139.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.825 hours/ns, 7.155 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.34 | 139.34 | 139.34 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052336 | 0.052336 | 0.052336 | 0.0 | 0.04 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.33218 | 0.33218 | 0.33218 | 0.0 | 0.24 Other | | 0.0498 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279452.0 ave 279452 max 279452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279452 Ave neighs/atom = 69.863000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919775538201, Press = 1.53782100735187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.321 -13086.321 -13257.308 -13257.308 330.78479 330.78479 67528.192 67528.192 180.43123 180.43123 39000 -13086.48 -13086.48 -13259.643 -13259.643 334.99564 334.99564 67519.985 67519.985 121.14047 121.14047 Loop time of 139.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.784 hours/ns, 7.162 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.19 | 139.19 | 139.19 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052449 | 0.052449 | 0.052449 | 0.0 | 0.04 Output | 0.00010915 | 0.00010915 | 0.00010915 | 0.0 | 0.00 Modify | 0.33273 | 0.33273 | 0.33273 | 0.0 | 0.24 Other | | 0.04952 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279414.0 ave 279414 max 279414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279414 Ave neighs/atom = 69.853500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907021564669, Press = -0.594544884902704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13086.48 -13086.48 -13259.643 -13259.643 334.99564 334.99564 67519.985 67519.985 121.14047 121.14047 40000 -13088.618 -13088.618 -13258.661 -13258.661 328.95979 328.95979 67548.001 67548.001 -172.27233 -172.27233 Loop time of 138.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.549 hours/ns, 7.206 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.33 | 138.33 | 138.33 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052533 | 0.052533 | 0.052533 | 0.0 | 0.04 Output | 0.00010349 | 0.00010349 | 0.00010349 | 0.0 | 0.00 Modify | 0.34195 | 0.34195 | 0.34195 | 0.0 | 0.25 Other | | 0.05072 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279434.0 ave 279434 max 279434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279434 Ave neighs/atom = 69.858500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879360000449, Press = 0.851572651297133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13088.618 -13088.618 -13258.661 -13258.661 328.95979 328.95979 67548.001 67548.001 -172.27233 -172.27233 41000 -13092.997 -13092.997 -13262.685 -13262.685 328.27435 328.27435 67458.443 67458.443 517.10288 517.10288 Loop time of 136.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.046 hours/ns, 7.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.54 | 136.54 | 136.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051912 | 0.051912 | 0.051912 | 0.0 | 0.04 Output | 0.00014249 | 0.00014249 | 0.00014249 | 0.0 | 0.00 Modify | 0.32508 | 0.32508 | 0.32508 | 0.0 | 0.24 Other | | 0.04987 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279552.0 ave 279552 max 279552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279552 Ave neighs/atom = 69.888000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904488922477, Press = -0.464143031749459 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13092.997 -13092.997 -13262.685 -13262.685 328.27435 328.27435 67458.443 67458.443 517.10288 517.10288 42000 -13087.081 -13087.081 -13255.086 -13255.086 325.0172 325.0172 67643.53 67643.53 -946.33318 -946.33318 Loop time of 137.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.225 hours/ns, 7.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.18 | 137.18 | 137.18 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052094 | 0.052094 | 0.052094 | 0.0 | 0.04 Output | 0.00023133 | 0.00023133 | 0.00023133 | 0.0 | 0.00 Modify | 0.32711 | 0.32711 | 0.32711 | 0.0 | 0.24 Other | | 0.05079 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280496.0 ave 280496 max 280496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280496 Ave neighs/atom = 70.124000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871282783015, Press = 0.774797763575146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13087.081 -13087.081 -13255.086 -13255.086 325.0172 325.0172 67643.53 67643.53 -946.33318 -946.33318 43000 -13090.113 -13090.113 -13260.785 -13260.785 330.17735 330.17735 67380.212 67380.212 1617.6962 1617.6962 Loop time of 136.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.784 hours/ns, 7.352 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 | 135.59 | 135.59 | 135.59 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05174 | 0.05174 | 0.05174 | 0.0 | 0.04 Output | 0.00010336 | 0.00010336 | 0.00010336 | 0.0 | 0.00 Modify | 0.32859 | 0.32859 | 0.32859 | 0.0 | 0.24 Other | | 0.05572 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278720.0 ave 278720 max 278720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278720 Ave neighs/atom = 69.680000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872225355091, Press = -0.00544585492716125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13090.113 -13090.113 -13260.785 -13260.785 330.17735 330.17735 67380.212 67380.212 1617.6962 1617.6962 44000 -13084.932 -13084.932 -13259.054 -13259.054 336.85074 336.85074 67635.735 67635.735 -1169.9377 -1169.9377 Loop time of 135.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.712 hours/ns, 7.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.34 | 135.34 | 135.34 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05157 | 0.05157 | 0.05157 | 0.0 | 0.04 Output | 0.00010987 | 0.00010987 | 0.00010987 | 0.0 | 0.00 Modify | 0.32234 | 0.32234 | 0.32234 | 0.0 | 0.24 Other | | 0.05061 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281082.0 ave 281082 max 281082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281082 Ave neighs/atom = 70.270500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875748207983, Press = -0.176116736982764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13084.932 -13084.932 -13259.054 -13259.054 336.85074 336.85074 67635.735 67635.735 -1169.9377 -1169.9377 45000 -13090.092 -13090.092 -13258.073 -13258.073 324.96935 324.96935 67451.877 67451.877 979.96178 979.96178 Loop time of 135.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.528 hours/ns, 7.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.68 | 134.68 | 134.68 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051361 | 0.051361 | 0.051361 | 0.0 | 0.04 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.00 Modify | 0.32275 | 0.32275 | 0.32275 | 0.0 | 0.24 Other | | 0.05089 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278608.0 ave 278608 max 278608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278608 Ave neighs/atom = 69.652000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85354918939, Press = 0.759490306586925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13090.092 -13090.092 -13258.073 -13258.073 324.96935 324.96935 67451.877 67451.877 979.96178 979.96178 46000 -13085.951 -13085.951 -13258.386 -13258.386 333.58727 333.58727 67587.081 67587.081 -501.99957 -501.99957 Loop time of 136.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.936 hours/ns, 7.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.14 | 136.14 | 136.14 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051596 | 0.051596 | 0.051596 | 0.0 | 0.04 Output | 0.00016335 | 0.00016335 | 0.00016335 | 0.0 | 0.00 Modify | 0.3241 | 0.3241 | 0.3241 | 0.0 | 0.24 Other | | 0.05167 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280234.0 ave 280234 max 280234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280234 Ave neighs/atom = 70.058500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824359382452, Press = -0.53870983356591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13085.951 -13085.951 -13258.386 -13258.386 333.58727 333.58727 67587.081 67587.081 -501.99957 -501.99957 47000 -13090.311 -13090.311 -13262.752 -13262.752 333.59909 333.59909 67516.445 67516.445 -59.114305 -59.114305 Loop time of 136.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.965 hours/ns, 7.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.25 | 136.25 | 136.25 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051627 | 0.051627 | 0.051627 | 0.0 | 0.04 Output | 0.00011521 | 0.00011521 | 0.00011521 | 0.0 | 0.00 Modify | 0.327 | 0.327 | 0.327 | 0.0 | 0.24 Other | | 0.05193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278984.0 ave 278984 max 278984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278984 Ave neighs/atom = 69.746000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798939945611, Press = 1.16275540735575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13090.311 -13090.311 -13262.752 -13262.752 333.59909 333.59909 67516.445 67516.445 -59.114305 -59.114305 48000 -13086.816 -13086.816 -13259.271 -13259.271 333.62574 333.62574 67512.94 67512.94 229.37576 229.37576 Loop time of 136.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.823 hours/ns, 7.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.73 | 135.73 | 135.73 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051943 | 0.051943 | 0.051943 | 0.0 | 0.04 Output | 0.00010427 | 0.00010427 | 0.00010427 | 0.0 | 0.00 Modify | 0.32636 | 0.32636 | 0.32636 | 0.0 | 0.24 Other | | 0.05241 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279942.0 ave 279942 max 279942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279942 Ave neighs/atom = 69.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81097671329, Press = -0.513510582689135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13086.816 -13086.816 -13259.271 -13259.271 333.62574 333.62574 67512.94 67512.94 229.37576 229.37576 49000 -13094.141 -13094.141 -13262.874 -13262.874 326.42492 326.42492 67527.597 67527.597 -224.73821 -224.73821 Loop time of 136.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.808 hours/ns, 7.347 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 | 135.68 | 135.68 | 135.68 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052027 | 0.052027 | 0.052027 | 0.0 | 0.04 Output | 0.00010178 | 0.00010178 | 0.00010178 | 0.0 | 0.00 Modify | 0.32705 | 0.32705 | 0.32705 | 0.0 | 0.24 Other | | 0.05321 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279730.0 ave 279730 max 279730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279730 Ave neighs/atom = 69.932500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771527619512, Press = 0.851779873596033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13094.141 -13094.141 -13262.874 -13262.874 326.42492 326.42492 67527.597 67527.597 -224.73821 -224.73821 50000 -13084.415 -13084.415 -13258.937 -13258.937 337.62404 337.62404 67489.186 67489.186 587.26924 587.26924 Loop time of 136.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.012 hours/ns, 7.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.42 | 136.42 | 136.42 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051586 | 0.051586 | 0.051586 | 0.0 | 0.04 Output | 0.00010194 | 0.00010194 | 0.00010194 | 0.0 | 0.00 Modify | 0.32535 | 0.32535 | 0.32535 | 0.0 | 0.24 Other | | 0.04985 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280070.0 ave 280070 max 280070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280070 Ave neighs/atom = 70.017500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766989228227, Press = -0.573114139794005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13084.415 -13084.415 -13258.937 -13258.937 337.62404 337.62404 67489.186 67489.186 587.26924 587.26924 51000 -13086.924 -13086.924 -13260.052 -13260.052 334.92737 334.92737 67676.064 67676.064 -1561.0594 -1561.0594 Loop time of 136.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.906 hours/ns, 7.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.03 | 136.03 | 136.03 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051824 | 0.051824 | 0.051824 | 0.0 | 0.04 Output | 0.00011784 | 0.00011784 | 0.00011784 | 0.0 | 0.00 Modify | 0.32342 | 0.32342 | 0.32342 | 0.0 | 0.24 Other | | 0.05091 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280026.0 ave 280026 max 280026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280026 Ave neighs/atom = 70.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776111873923, Press = 0.790454028341095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13086.924 -13086.924 -13260.052 -13260.052 334.92737 334.92737 67676.064 67676.064 -1561.0594 -1561.0594 52000 -13087.29 -13087.29 -13261.076 -13261.076 336.20002 336.20002 67435.461 67435.461 1040.2801 1040.2801 Loop time of 134.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.321 hours/ns, 7.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.93 | 133.93 | 133.93 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.04 Output | 9.2607e-05 | 9.2607e-05 | 9.2607e-05 | 0.0 | 0.00 Modify | 0.32046 | 0.32046 | 0.32046 | 0.0 | 0.24 Other | | 0.0506 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278414.0 ave 278414 max 278414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278414 Ave neighs/atom = 69.603500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796635713722, Press = 0.0361695966875299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13087.29 -13087.29 -13261.076 -13261.076 336.20002 336.20002 67435.461 67435.461 1040.2801 1040.2801 53000 -13087.784 -13087.784 -13258.084 -13258.084 329.45792 329.45792 67583.316 67583.316 -510.09251 -510.09251 Loop time of 135.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.698 hours/ns, 7.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.29 | 135.29 | 135.29 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051322 | 0.051322 | 0.051322 | 0.0 | 0.04 Output | 0.00010024 | 0.00010024 | 0.00010024 | 0.0 | 0.00 Modify | 0.32264 | 0.32264 | 0.32264 | 0.0 | 0.24 Other | | 0.05122 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280430.0 ave 280430 max 280430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280430 Ave neighs/atom = 70.107500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831332545778, Press = -0.00140804559959034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13087.784 -13087.784 -13258.084 -13258.084 329.45792 329.45792 67583.316 67583.316 -510.09251 -510.09251 54000 -13087.014 -13087.014 -13256.331 -13256.331 327.5563 327.5563 67480.227 67480.227 758.38817 758.38817 Loop time of 133.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.086 hours/ns, 7.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.09 | 133.09 | 133.09 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050994 | 0.050994 | 0.050994 | 0.0 | 0.04 Output | 0.00010166 | 0.00010166 | 0.00010166 | 0.0 | 0.00 Modify | 0.31718 | 0.31718 | 0.31718 | 0.0 | 0.24 Other | | 0.05142 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279300.0 ave 279300 max 279300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279300 Ave neighs/atom = 69.825000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850459977388, Press = 0.502949724811045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13087.014 -13087.014 -13256.331 -13256.331 327.5563 327.5563 67480.227 67480.227 758.38817 758.38817 55000 -13082.059 -13082.059 -13258.671 -13258.671 341.66664 341.66664 67593.897 67593.897 -538.15149 -538.15149 Loop time of 133.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.210 hours/ns, 7.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.54 | 133.54 | 133.54 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050775 | 0.050775 | 0.050775 | 0.0 | 0.04 Output | 9.6738e-05 | 9.6738e-05 | 9.6738e-05 | 0.0 | 0.00 Modify | 0.31832 | 0.31832 | 0.31832 | 0.0 | 0.24 Other | | 0.05082 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279804.0 ave 279804 max 279804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279804 Ave neighs/atom = 69.951000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868033412935, Press = -0.35449835636113 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13082.059 -13082.059 -13258.671 -13258.671 341.66664 341.66664 67593.897 67593.897 -538.15149 -538.15149 56000 -13088.037 -13088.037 -13258.389 -13258.389 329.55784 329.55784 67511.751 67511.751 277.1863 277.1863 Loop time of 133.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.091 hours/ns, 7.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.11 | 133.11 | 133.11 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051004 | 0.051004 | 0.051004 | 0.0 | 0.04 Output | 9.6684e-05 | 9.6684e-05 | 9.6684e-05 | 0.0 | 0.00 Modify | 0.31768 | 0.31768 | 0.31768 | 0.0 | 0.24 Other | | 0.05081 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278974.0 ave 278974 max 278974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278974 Ave neighs/atom = 69.743500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913816966265, Press = 1.16457099743703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13088.037 -13088.037 -13258.389 -13258.389 329.55784 329.55784 67511.751 67511.751 277.1863 277.1863 57000 -13083.007 -13083.007 -13258.826 -13258.826 340.13273 340.13273 67494.232 67494.232 493.15283 493.15283 Loop time of 132.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.682 hours/ns, 7.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.64 | 131.64 | 131.64 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051003 | 0.051003 | 0.051003 | 0.0 | 0.04 Output | 0.00010256 | 0.00010256 | 0.00010256 | 0.0 | 0.00 Modify | 0.3157 | 0.3157 | 0.3157 | 0.0 | 0.24 Other | | 0.05286 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279392.0 ave 279392 max 279392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279392 Ave neighs/atom = 69.848000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930668732986, Press = -1.14913904768401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13083.007 -13083.007 -13258.826 -13258.826 340.13273 340.13273 67494.232 67494.232 493.15283 493.15283 58000 -13089.53 -13089.53 -13260.262 -13260.262 330.29196 330.29196 67571.35 67571.35 -509.06977 -509.06977 Loop time of 133.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.067 hours/ns, 7.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.02 | 133.02 | 133.02 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051105 | 0.051105 | 0.051105 | 0.0 | 0.04 Output | 9.9924e-05 | 9.9924e-05 | 9.9924e-05 | 0.0 | 0.00 Modify | 0.31853 | 0.31853 | 0.31853 | 0.0 | 0.24 Other | | 0.05206 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279892.0 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974504600702, Press = 0.699416370599044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13089.53 -13089.53 -13260.262 -13260.262 330.29196 330.29196 67571.35 67571.35 -509.06977 -509.06977 59000 -13084.816 -13084.816 -13257.361 -13257.361 333.80169 333.80169 67468.566 67468.566 809.12998 809.12998 Loop time of 128.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.615 hours/ns, 7.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.81 | 127.81 | 127.81 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04942 | 0.04942 | 0.04942 | 0.0 | 0.04 Output | 8.3971e-05 | 8.3971e-05 | 8.3971e-05 | 0.0 | 0.00 Modify | 0.30282 | 0.30282 | 0.30282 | 0.0 | 0.24 Other | | 0.05212 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279064.0 ave 279064 max 279064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279064 Ave neighs/atom = 69.766000 Neighbor list builds = 0 Dangerous buildsag: Temp = 312.91671463011, Press = -0.824661176724652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13106.068 -13106.068 -13267.715 -13267.715 312.71686 312.71686 67372.694 67372.694 1071.9146 1071.9146 60000 -13110.641 -13110.641 -13270.199 -13270.199 308.67638 308.67638 67522.172 67522.172 -847.7536 -847.7536 Loop time of 128.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.700 hours/ns, 7.781 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 | 128.1 | 128.1 | 128.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050897 | 0.050897 | 0.050897 | 0.0 | 0.04 Output | 0.00011181 | 0.00011181 | 0.00011181 | 0.0 | 0.00 Modify | 0.31665 | 0.31665 | 0.31665 | 0.0 | 0.25 Other | | 0.05036 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281408.0 ave 281408 max 281408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281408 Ave neighs/atom = 70.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944992966359, Press = -0.492692506943852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13110.641 -13110.641 -13270.199 -13270.199 308.67638 308.67638 67522.172 67522.172 -847.7536 -847.7536 61000 -13112.083 -13112.083 -13272.731 -13272.731 310.78481 310.78481 67447.937 67447.937 -204.29722 -204.29722 Loop time of 126.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.019 hours/ns, 7.932 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 | 125.64 | 125.64 | 125.64 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051853 | 0.051853 | 0.051853 | 0.0 | 0.04 Output | 0.00011013 | 0.00011013 | 0.00011013 | 0.0 | 0.00 Modify | 0.31803 | 0.31803 | 0.31803 | 0.0 | 0.25 Other | | 0.05458 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280282.0 ave 280282 max 280282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280282 Ave neighs/atom = 70.070500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969097820589, Press = 0.237167818829462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13112.083 -13112.083 -13272.731 -13272.731 310.78481 310.78481 67447.937 67447.937 -204.29722 -204.29722 62000 -13107.331 -13107.331 -13270.235 -13270.235 315.14843 315.14843 67405.382 67405.382 536.06751 536.06751 Loop time of 125.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.879 hours/ns, 7.964 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 | 125.15 | 125.15 | 125.15 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05092 | 0.05092 | 0.05092 | 0.0 | 0.04 Output | 0.00077935 | 0.00077935 | 0.00077935 | 0.0 | 0.00 Modify | 0.31419 | 0.31419 | 0.31419 | 0.0 | 0.25 Other | | 0.05326 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280974.0 ave 280974 max 280974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280974 Ave neighs/atom = 70.243500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942589582824, Press = -0.197766020739973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13107.331 -13107.331 -13270.235 -13270.235 315.14843 315.14843 67405.382 67405.382 536.06751 536.06751 63000 -13110.757 -13110.757 -13273.319 -13273.319 314.48863 314.48863 67464.382 67464.382 -438.57743 -438.57743 Loop time of 126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 35.000 hours/ns, 7.936 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 | 125.57 | 125.57 | 125.57 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051986 | 0.051986 | 0.051986 | 0.0 | 0.04 Output | 0.00081269 | 0.00081269 | 0.00081269 | 0.0 | 0.00 Modify | 0.31824 | 0.31824 | 0.31824 | 0.0 | 0.25 Other | | 0.05454 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281182.0 ave 281182 max 281182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281182 Ave neighs/atom = 70.295500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94076439823, Press = -0.373449671196007 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13110.757 -13110.757 -13273.319 -13273.319 314.48863 314.48863 67464.382 67464.382 -438.57743 -438.57743 64000 -13105.404 -13105.404 -13269.712 -13269.712 317.86596 317.86596 67468.971 67468.971 -172.65678 -172.65678 Loop time of 125.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.991 hours/ns, 7.939 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 | 125.54 | 125.54 | 125.54 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 0.04 Output | 0.00015097 | 0.00015097 | 0.00015097 | 0.0 | 0.00 Modify | 0.31853 | 0.31853 | 0.31853 | 0.0 | 0.25 Other | | 0.05573 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280510.0 ave 280510 max 280510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280510 Ave neighs/atom = 70.127500 Neighbor list builds = 0 Dangerous builds = 0 67445.7186554443 LAMMPS calculation completed