LAMMPS (23 Jun 2022) 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 0 0) 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 0 0) 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_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 57.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.875 hours/ns, 17.497 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 | 57 | 57 | 57 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 0.04 Output | 0.00014423 | 0.00014423 | 0.00014423 | 0.0 | 0.00 Modify | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.21 Other | | 0.01089 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.871 hours/ns, 16.465 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 | 60.585 | 60.585 | 60.585 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.04 Output | 7.9339e-05 | 7.9339e-05 | 7.9339e-05 | 0.0 | 0.00 Modify | 0.11777 | 0.11777 | 0.11777 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277944 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 69.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.1143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.976 hours/ns, 16.363 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 | 60.964 | 60.964 | 60.964 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.04 Output | 4.5756e-05 | 4.5756e-05 | 4.5756e-05 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280600 ave 280600 max 280600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280600 Ave neighs/atom = 70.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.8769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.910 hours/ns, 16.427 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 | 60.727 | 60.727 | 60.727 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.04 Output | 7.5602e-05 | 7.5602e-05 | 7.5602e-05 | 0.0 | 0.00 Modify | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.19 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279128 ave 279128 max 279128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279128 Ave neighs/atom = 69.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.0243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.951 hours/ns, 16.387 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 | 60.874 | 60.874 | 60.874 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.04 Output | 4.5325e-05 | 4.5325e-05 | 4.5325e-05 | 0.0 | 0.00 Modify | 0.11822 | 0.11822 | 0.11822 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279716 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.07676435299, Press = -155.577778647752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.9438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.929 hours/ns, 16.409 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 | 60.79 | 60.79 | 60.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.04 Output | 4.0937e-05 | 4.0937e-05 | 4.0937e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.20 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279662 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.9155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721096282503, Press = 14.8609624886296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.9711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.936 hours/ns, 16.401 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 | 60.817 | 60.817 | 60.817 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.04 Output | 4.3832e-05 | 4.3832e-05 | 4.3832e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279358 ave 279358 max 279358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279358 Ave neighs/atom = 69.8395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207204837428, Press = -20.0077100176895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.9577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.933 hours/ns, 16.405 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 | 60.804 | 60.804 | 60.804 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.04 Output | 4.8641e-05 | 4.8641e-05 | 4.8641e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280514 ave 280514 max 280514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280514 Ave neighs/atom = 70.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932388236106, Press = 6.96142482293657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.892 hours/ns, 16.444 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 | 60.659 | 60.659 | 60.659 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.04 Output | 4.6488e-05 | 4.6488e-05 | 4.6488e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 69.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691169895623, Press = -1.64761830756691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.9833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.940 hours/ns, 16.398 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 | 60.83 | 60.83 | 60.83 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.04 Output | 4.0105e-05 | 4.0105e-05 | 4.0105e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.20 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280390 ave 280390 max 280390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280390 Ave neighs/atom = 70.0975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.429301239889, Press = -1.63277832710793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.8491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.903 hours/ns, 16.434 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 | 60.696 | 60.696 | 60.696 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.04 Output | 4.2791e-05 | 4.2791e-05 | 4.2791e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.409156674063, Press = 1.39601673588233 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.0055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.946 hours/ns, 16.392 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 | 60.852 | 60.852 | 60.852 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 0.04 Output | 4.9784e-05 | 4.9784e-05 | 4.9784e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280244 ave 280244 max 280244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280244 Ave neighs/atom = 70.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.171938271613, Press = -3.21810224511898 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.9838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.940 hours/ns, 16.398 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 | 60.83 | 60.83 | 60.83 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 0.04 Output | 4.8922e-05 | 4.8922e-05 | 4.8922e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279318 ave 279318 max 279318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279318 Ave neighs/atom = 69.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.233507125082, Press = 4.84645415419879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.9823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.940 hours/ns, 16.398 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 | 60.829 | 60.829 | 60.829 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.04 Output | 4.0806e-05 | 4.0806e-05 | 4.0806e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.20 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279930 ave 279930 max 279930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279930 Ave neighs/atom = 69.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.168124964728, Press = -6.88487530078437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 67578.061 67578.061 -589.19041 -589.19041 Loop time of 61.2504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.014 hours/ns, 16.326 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 | 61.097 | 61.097 | 61.097 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.04 Output | 4.3963e-05 | 4.3963e-05 | 4.3963e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279866 ave 279866 max 279866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279866 Ave neighs/atom = 69.9665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.262954429644, Press = 2.90649522279679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13091.215 -13091.215 -13258.404 -13258.404 323.43754 323.43754 67578.061 67578.061 -589.19041 -589.19041 16000 -13084.306 -13084.306 -13260.263 -13260.263 340.39955 340.39955 67482.414 67482.414 556.96573 556.96573 Loop time of 61.0271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.952 hours/ns, 16.386 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 | 60.873 | 60.873 | 60.873 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.04 Output | 5.2058e-05 | 5.2058e-05 | 5.2058e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.20 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279174 ave 279174 max 279174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279174 Ave neighs/atom = 69.7935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.251326815479, Press = -0.841499155481908 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13084.306 -13084.306 -13260.263 -13260.263 340.39955 340.39955 67482.414 67482.414 556.96573 556.96573 17000 -13091.916 -13091.916 -13262.384 -13262.384 329.78307 329.78307 67587.766 67587.766 -848.97093 -848.97093 Loop time of 60.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.937 hours/ns, 16.400 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 | 60.821 | 60.821 | 60.821 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.04 Output | 4.3271e-05 | 4.3271e-05 | 4.3271e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280252 ave 280252 max 280252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280252 Ave neighs/atom = 70.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.156581543999, Press = 0.150381660819909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13091.916 -13091.916 -13262.384 -13262.384 329.78307 329.78307 67587.766 67587.766 -848.97093 -848.97093 18000 -13086.448 -13086.448 -13260.154 -13260.154 336.0457 336.0457 67465.024 67465.024 709.1495 709.1495 Loop time of 60.9134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.920 hours/ns, 16.417 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 | 60.757 | 60.757 | 60.757 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 0.04 Output | 6.5453e-05 | 6.5453e-05 | 6.5453e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.20 Other | | 0.01064 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279308 ave 279308 max 279308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279308 Ave neighs/atom = 69.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.183882677542, Press = 0.704695248476004 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13086.448 -13086.448 -13260.154 -13260.154 336.0457 336.0457 67465.024 67465.024 709.1495 709.1495 19000 -13093.368 -13093.368 -13263.814 -13263.814 329.74046 329.74046 67579.805 67579.805 -905.00901 -905.00901 Loop time of 61.1437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.984 hours/ns, 16.355 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 | 60.987 | 60.987 | 60.987 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.04 Output | 5.0966e-05 | 5.0966e-05 | 5.0966e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.20 Other | | 0.01076 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280434 ave 280434 max 280434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280434 Ave neighs/atom = 70.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.07019718719, Press = -2.11068558704875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13093.368 -13093.368 -13263.814 -13263.814 329.74046 329.74046 67579.805 67579.805 -905.00901 -905.00901 20000 -13084.849 -13084.849 -13257.992 -13257.992 334.95568 334.95568 67489.934 67489.934 550.78504 550.78504 Loop time of 61.201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.000 hours/ns, 16.340 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 | 61.047 | 61.047 | 61.047 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.04 Output | 6.8198e-05 | 6.8198e-05 | 6.8198e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279436 ave 279436 max 279436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279436 Ave neighs/atom = 69.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.106187907881, Press = 4.54520201363144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13084.849 -13084.849 -13257.992 -13257.992 334.95568 334.95568 67489.934 67489.934 550.78504 550.78504 21000 -13089.797 -13089.797 -13261.997 -13261.997 333.13235 333.13235 67508.982 67508.982 125.66659 125.66659 Loop time of 61.0528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.959 hours/ns, 16.379 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 | 60.899 | 60.899 | 60.899 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.04 Output | 6.9491e-05 | 6.9491e-05 | 6.9491e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280084 ave 280084 max 280084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280084 Ave neighs/atom = 70.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.067188842881, Press = -2.04361275696057 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13089.797 -13089.797 -13261.997 -13261.997 333.13235 333.13235 67508.982 67508.982 125.66659 125.66659 22000 -13088.911 -13088.911 -13263.432 -13263.432 337.6236 337.6236 67562.216 67562.216 -596.46437 -596.46437 Loop time of 61.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.367 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 | 60.944 | 60.944 | 60.944 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.04 Output | 7.0783e-05 | 7.0783e-05 | 7.0783e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.20 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280052 ave 280052 max 280052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280052 Ave neighs/atom = 70.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.198502965754, Press = 0.875584374061556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13088.911 -13088.911 -13263.432 -13263.432 337.6236 337.6236 67562.216 67562.216 -596.46437 -596.46437 23000 -13088.823 -13088.823 -13261.219 -13261.219 333.51103 333.51103 67505.727 67505.727 160.51223 160.51223 Loop time of 61.117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.977 hours/ns, 16.362 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 | 60.963 | 60.963 | 60.963 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.04 Output | 6.9581e-05 | 6.9581e-05 | 6.9581e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.20 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279670 ave 279670 max 279670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279670 Ave neighs/atom = 69.9175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.31798378554, Press = -0.353719917441795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13088.823 -13088.823 -13261.219 -13261.219 333.51103 333.51103 67505.727 67505.727 160.51223 160.51223 24000 -13092.564 -13092.564 -13264.067 -13264.067 331.78397 331.78397 67576.535 67576.535 -835.76492 -835.76492 Loop time of 61.0793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.966 hours/ns, 16.372 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 | 60.925 | 60.925 | 60.925 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.04 Output | 6.378e-05 | 6.378e-05 | 6.378e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.20 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279902 ave 279902 max 279902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279902 Ave neighs/atom = 69.9755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.38278800851, Press = -0.0382255470025029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13092.564 -13092.564 -13264.067 -13264.067 331.78397 331.78397 67576.535 67576.535 -835.76492 -835.76492 25000 -13087.599 -13087.599 -13259.85 -13259.85 333.23222 333.23222 67369.857 67369.857 1767.5702 1767.5702 Loop time of 61.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.949 hours/ns, 16.389 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 | 60.862 | 60.862 | 60.862 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.04 Output | 6.6785e-05 | 6.6785e-05 | 6.6785e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279708 ave 279708 max 279708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279708 Ave neighs/atom = 69.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.303038201018, Press = 0.938746931062569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13087.599 -13087.599 -13259.85 -13259.85 333.23222 333.23222 67369.857 67369.857 1767.5702 1767.5702 26000 -13091.237 -13091.237 -13260.684 -13260.684 327.8059 327.8059 67607.104 67607.104 -1039.7545 -1039.7545 Loop time of 61.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.968 hours/ns, 16.371 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 | 60.931 | 60.931 | 60.931 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.04 Output | 6.8008e-05 | 6.8008e-05 | 6.8008e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280680 ave 280680 max 280680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280680 Ave neighs/atom = 70.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.329713949235, Press = -1.36905593307624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13091.237 -13091.237 -13260.684 -13260.684 327.8059 327.8059 67607.104 67607.104 -1039.7545 -1039.7545 27000 -13083.911 -13083.911 -13255.694 -13255.694 332.32579 332.32579 67488.475 67488.475 799.34006 799.34006 Loop time of 61.0667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.963 hours/ns, 16.376 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 | 60.913 | 60.913 | 60.913 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.04 Output | 6.6815e-05 | 6.6815e-05 | 6.6815e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279046 ave 279046 max 279046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279046 Ave neighs/atom = 69.7615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.421688749003, Press = 1.35506731453465 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13083.911 -13083.911 -13255.694 -13255.694 332.32579 332.32579 67488.475 67488.475 799.34006 799.34006 28000 -13085.197 -13085.197 -13259.108 -13259.108 336.44279 336.44279 67563.808 67563.808 -325.06161 -325.06161 Loop time of 61.1713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.992 hours/ns, 16.348 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 | 61.017 | 61.017 | 61.017 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.04 Output | 6.0704e-05 | 6.0704e-05 | 6.0704e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279988 ave 279988 max 279988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279988 Ave neighs/atom = 69.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.485767590707, Press = -1.19698265848543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13085.197 -13085.197 -13259.108 -13259.108 336.44279 336.44279 67563.808 67563.808 -325.06161 -325.06161 29000 -13088.037 -13088.037 -13262.787 -13262.787 338.06525 338.06525 67518.061 67518.061 -19.145191 -19.145191 Loop time of 61.0946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.971 hours/ns, 16.368 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 | 60.941 | 60.941 | 60.941 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.04 Output | 6.2277e-05 | 6.2277e-05 | 6.2277e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279374 ave 279374 max 279374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279374 Ave neighs/atom = 69.8435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.591906277266, Press = 1.21846136321072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13088.037 -13088.037 -13262.787 -13262.787 338.06525 338.06525 67518.061 67518.061 -19.145191 -19.145191 30000 -13082.297 -13082.297 -13257.016 -13257.016 338.00549 338.00549 67543.39 67543.39 75.465143 75.465143 Loop time of 61.0819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.967 hours/ns, 16.371 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 | 60.928 | 60.928 | 60.928 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.04 Output | 6.5613e-05 | 6.5613e-05 | 6.5613e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279738 ave 279738 max 279738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279738 Ave neighs/atom = 69.9345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635600440155, Press = -1.46202203406763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13082.297 -13082.297 -13257.016 -13257.016 338.00549 338.00549 67543.39 67543.39 75.465143 75.465143 31000 -13089.946 -13089.946 -13260.305 -13260.305 329.57155 329.57155 67626.734 67626.734 -1138.5617 -1138.5617 Loop time of 61.0961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.971 hours/ns, 16.368 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 | 60.942 | 60.942 | 60.942 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.04 Output | 0.00011255 | 0.00011255 | 0.00011255 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279342 ave 279342 max 279342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279342 Ave neighs/atom = 69.8355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686531868827, Press = 2.59586887687498 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13089.946 -13089.946 -13260.305 -13260.305 329.57155 329.57155 67626.734 67626.734 -1138.5617 -1138.5617 32000 -13086.064 -13086.064 -13262.491 -13262.491 341.31017 341.31017 67433.3 67433.3 972.67598 972.67598 Loop time of 61.147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.985 hours/ns, 16.354 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 | 60.991 | 60.991 | 60.991 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.04 Output | 8.0201e-05 | 8.0201e-05 | 8.0201e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.20 Other | | 0.01085 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278952 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691758730102, Press = -0.80225405198801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13086.064 -13086.064 -13262.491 -13262.491 341.31017 341.31017 67433.3 67433.3 972.67598 972.67598 33000 -13084.501 -13084.501 -13255.745 -13255.745 331.28284 331.28284 67633.397 67633.397 -827.77304 -827.77304 Loop time of 61.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.037 hours/ns, 16.304 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 | 61.18 | 61.18 | 61.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.04 Output | 4.5055e-05 | 4.5055e-05 | 4.5055e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.20 Other | | 0.0107 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280716 ave 280716 max 280716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280716 Ave neighs/atom = 70.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765546133618, Press = 0.268559041180957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.0182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.949 hours/ns, 16.389 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 | 60.864 | 60.864 | 60.864 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021848 | 0.021848 | 0.021848 | 0.0 | 0.04 Output | 5.7839e-05 | 5.7839e-05 | 5.7839e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.20 Other | | 0.01068 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278680 ave 278680 max 278680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278680 Ave neighs/atom = 69.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792216562792, Press = 0.178234718772438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.2349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.010 hours/ns, 16.331 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 | 61.08 | 61.08 | 61.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.04 Output | 4.6848e-05 | 4.6848e-05 | 4.6848e-05 | 0.0 | 0.00 Modify | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.20 Other | | 0.0107 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280500 ave 280500 max 280500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280500 Ave neighs/atom = 70.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872739485003, Press = -0.192928471996662 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.2599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.017 hours/ns, 16.324 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 | 61.105 | 61.105 | 61.105 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.04 Output | 5.0765e-05 | 5.0765e-05 | 5.0765e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.20 Other | | 0.01067 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279338 ave 279338 max 279338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279338 Ave neighs/atom = 69.8345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919549855424, Press = 1.14122483540033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.039 hours/ns, 16.302 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 | 61.187 | 61.187 | 61.187 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.04 Output | 4.6347e-05 | 4.6347e-05 | 4.6347e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.20 Other | | 0.0107 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280034 ave 280034 max 280034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280034 Ave neighs/atom = 70.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928732051567, Press = -1.8148817856267 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.041 hours/ns, 16.301 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 | 61.191 | 61.191 | 61.191 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.04 Output | 0.00011441 | 0.00011441 | 0.00011441 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.20 Other | | 0.01073 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279452 ave 279452 max 279452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279452 Ave neighs/atom = 69.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919775538201, Press = 1.53782100735187 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.027 hours/ns, 16.314 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 | 61.142 | 61.142 | 61.142 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.04 Output | 4.8211e-05 | 4.8211e-05 | 4.8211e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.20 Other | | 0.01065 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279414 ave 279414 max 279414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279414 Ave neighs/atom = 69.8535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907021564669, Press = -0.594544884902704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.4781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.077 hours/ns, 16.266 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 | 61.323 | 61.323 | 61.323 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.04 Output | 4.8621e-05 | 4.8621e-05 | 4.8621e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.20 Other | | 0.01074 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279434 ave 279434 max 279434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279434 Ave neighs/atom = 69.8585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879360000449, Press = 0.851572651297133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.4739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.076 hours/ns, 16.267 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 | 61.318 | 61.318 | 61.318 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.04 Output | 4.7179e-05 | 4.7179e-05 | 4.7179e-05 | 0.0 | 0.00 Modify | 0.1229 | 0.1229 | 0.1229 | 0.0 | 0.20 Other | | 0.01079 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279552 ave 279552 max 279552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279552 Ave neighs/atom = 69.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904488922477, Press = -0.464143031749459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.6082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.113 hours/ns, 16.232 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 | 61.453 | 61.453 | 61.453 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.04 Output | 4.9873e-05 | 4.9873e-05 | 4.9873e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.20 Other | | 0.01069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280496 ave 280496 max 280496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280496 Ave neighs/atom = 70.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871282783015, Press = 0.774797763575146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.303 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 | 61.183 | 61.183 | 61.183 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.04 Output | 4.8451e-05 | 4.8451e-05 | 4.8451e-05 | 0.0 | 0.00 Modify | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.20 Other | | 0.01063 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278720 ave 278720 max 278720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278720 Ave neighs/atom = 69.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872225355091, Press = -0.00544585492716125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.125 hours/ns, 16.221 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 | 61.494 | 61.494 | 61.494 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021802 | 0.021802 | 0.021802 | 0.0 | 0.04 Output | 6.4912e-05 | 6.4912e-05 | 6.4912e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.20 Other | | 0.01059 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281082 ave 281082 max 281082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281082 Ave neighs/atom = 70.2705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875748207983, Press = -0.176116736982764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.028 hours/ns, 16.313 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 | 61.146 | 61.146 | 61.146 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.04 Output | 4.1187e-05 | 4.1187e-05 | 4.1187e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.20 Other | | 0.01065 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278608 ave 278608 max 278608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278608 Ave neighs/atom = 69.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85354918939, Press = 0.759490306586925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.5645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.101 hours/ns, 16.243 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 | 61.409 | 61.409 | 61.409 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.04 Output | 4.3863e-05 | 4.3863e-05 | 4.3863e-05 | 0.0 | 0.00 Modify | 0.12279 | 0.12279 | 0.12279 | 0.0 | 0.20 Other | | 0.01067 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280234 ave 280234 max 280234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280234 Ave neighs/atom = 70.0585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824359382452, Press = -0.53870983356591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.048 hours/ns, 16.294 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 | 61.217 | 61.217 | 61.217 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.04 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Modify | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.20 Other | | 0.01066 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278984 ave 278984 max 278984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278984 Ave neighs/atom = 69.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798939945611, Press = 1.16275540735575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.4502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.069 hours/ns, 16.273 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 | 61.295 | 61.295 | 61.295 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.04 Output | 4.4373e-05 | 4.4373e-05 | 4.4373e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.20 Other | | 0.01068 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279942 ave 279942 max 279942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279942 Ave neighs/atom = 69.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81097671329, Press = -0.513510582689135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.034 hours/ns, 16.307 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 | 61.168 | 61.168 | 61.168 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021938 | 0.021938 | 0.021938 | 0.0 | 0.04 Output | 4.773e-05 | 4.773e-05 | 4.773e-05 | 0.0 | 0.00 Modify | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.20 Other | | 0.01069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279730 ave 279730 max 279730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279730 Ave neighs/atom = 69.9325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771527619512, Press = 0.851779873596033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.4499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.069 hours/ns, 16.273 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 | 61.295 | 61.295 | 61.295 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.04 Output | 4.5235e-05 | 4.5235e-05 | 4.5235e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.20 Other | | 0.01059 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280070 ave 280070 max 280070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280070 Ave neighs/atom = 70.0175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766989228227, Press = -0.573114139794005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.4604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.072 hours/ns, 16.271 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 | 61.305 | 61.305 | 61.305 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.04 Output | 4.7259e-05 | 4.7259e-05 | 4.7259e-05 | 0.0 | 0.00 Modify | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.20 Other | | 0.01068 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280026 ave 280026 max 280026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280026 Ave neighs/atom = 70.0065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776111873923, Press = 0.790454028341095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.2537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.015 hours/ns, 16.326 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 | 61.099 | 61.099 | 61.099 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.04 Output | 4.5516e-05 | 4.5516e-05 | 4.5516e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.20 Other | | 0.01069 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278414 ave 278414 max 278414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278414 Ave neighs/atom = 69.6035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796635713722, Press = 0.0361695966875299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.034 hours/ns, 16.307 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 | 61.168 | 61.168 | 61.168 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.04 Output | 4.6467e-05 | 4.6467e-05 | 4.6467e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 0.20 Other | | 0.01072 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280430 ave 280430 max 280430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280430 Ave neighs/atom = 70.1075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831332545778, Press = -0.00140804559959034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.3916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.053 hours/ns, 16.289 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 | 61.237 | 61.237 | 61.237 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.04 Output | 4.8561e-05 | 4.8561e-05 | 4.8561e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.20 Other | | 0.01072 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279300 ave 279300 max 279300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279300 Ave neighs/atom = 69.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850459977388, Press = 0.502949724811045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.4228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.062 hours/ns, 16.281 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 | 61.268 | 61.268 | 61.268 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.04 Output | 4.802e-05 | 4.802e-05 | 4.802e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.20 Other | | 0.01059 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279804 ave 279804 max 279804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279804 Ave neighs/atom = 69.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868033412935, Press = -0.35449835636113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.2569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.016 hours/ns, 16.325 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 | 61.102 | 61.102 | 61.102 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.04 Output | 5.0274e-05 | 5.0274e-05 | 5.0274e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.20 Other | | 0.01063 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278974 ave 278974 max 278974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278974 Ave neighs/atom = 69.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913816966265, Press = 1.16457099743703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.2886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.025 hours/ns, 16.316 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 | 61.134 | 61.134 | 61.134 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.04 Output | 4.6948e-05 | 4.6948e-05 | 4.6948e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.20 Other | | 0.01055 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279392 ave 279392 max 279392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279392 Ave neighs/atom = 69.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930668732986, Press = -1.14913904768401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.4802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.078 hours/ns, 16.265 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 | 61.326 | 61.326 | 61.326 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.04 Output | 4.0205e-05 | 4.0205e-05 | 4.0205e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279892 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974504600702, Press = 0.699416370599044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 f = 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 -13107.919 -13107.919 -13271.697 -13271.697 316.83893 316.83893 67417.124 67417.124 265.73104 265.73104 59000 -13106.068 -13106.068 -13267.715 -13267.715 312.71686 312.71686 67372.694 67372.694 1071.9146 1071.9146 Loop time of 61.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.968 hours/ns, 16.371 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 | 60.931 | 60.931 | 60.931 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.04 Output | 4.8431e-05 | 4.8431e-05 | 4.8431e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.20 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280996 ave 280996 max 280996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280996 Ave neighs/atom = 70.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91671463011, Press = -0.824661176724652 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.2797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.022 hours/ns, 16.319 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 | 61.125 | 61.125 | 61.125 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.04 Output | 5.1416e-05 | 5.1416e-05 | 5.1416e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281408 ave 281408 max 281408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281408 Ave neighs/atom = 70.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944992966359, Press = -0.492692506943852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.2079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.002 hours/ns, 16.338 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 | 61.054 | 61.054 | 61.054 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.04 Output | 5.4142e-05 | 5.4142e-05 | 5.4142e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280282 ave 280282 max 280282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280282 Ave neighs/atom = 70.0705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969097820589, Press = 0.237167818829462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.17 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.992 hours/ns, 16.348 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 | 61.015 | 61.015 | 61.015 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.04 Output | 4.7078e-05 | 4.7078e-05 | 4.7078e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280974 ave 280974 max 280974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280974 Ave neighs/atom = 70.2435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942589582824, Press = -0.197766020739973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 61.0665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.963 hours/ns, 16.376 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 | 60.912 | 60.912 | 60.912 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.04 Output | 5.1116e-05 | 5.1116e-05 | 5.1116e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.20 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281182 ave 281182 max 281182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281182 Ave neighs/atom = 70.2955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94076439823, Press = -0.373449671196007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 60.9009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.917 hours/ns, 16.420 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 | 60.747 | 60.747 | 60.747 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.04 Output | 4.9282e-05 | 4.9282e-05 | 4.9282e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.20 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280510 ave 280510 max 280510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280510 Ave neighs/atom = 70.1275 Neighbor list builds = 0 Dangerous builds = 0 67445.7186554443 LAMMPS calculation completed