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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.1293284656 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_046547823135_002#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.129 27848.129 2508.8731 2508.8731 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46626 656.46626 Loop time of 69.96 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 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 | 69.869 | 69.869 | 69.869 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021398 | 0.021398 | 0.021398 | 0.0 | 0.03 Output | 0.00026874 | 0.00026874 | 0.00026874 | 0.0 | 0.00 Modify | 0.062147 | 0.062147 | 0.062147 | 0.0 | 0.09 Other | | 0.006773 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46626 656.46626 2000 -10466.63 -10466.63 -10535.154 -10535.154 265.19708 265.19708 28035.095 28035.095 -1280.8552 -1280.8552 Loop time of 70.3148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.532 hours/ns, 14.222 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 | 70.229 | 70.229 | 70.229 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 0.03 Output | 4.5506e-05 | 4.5506e-05 | 4.5506e-05 | 0.0 | 0.00 Modify | 0.060253 | 0.060253 | 0.060253 | 0.0 | 0.09 Other | | 0.005925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326910 ave 326910 max 326910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326910 Ave neighs/atom = 163.455 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10466.63 -10466.63 -10535.154 -10535.154 265.19708 265.19708 28035.095 28035.095 -1280.8552 -1280.8552 3000 -10466.758 -10466.758 -10531.123 -10531.123 249.10014 249.10014 28037.885 28037.885 -1088.5478 -1088.5478 Loop time of 70.9212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.700 hours/ns, 14.100 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 | 70.834 | 70.834 | 70.834 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 0.03 Output | 4.0748e-05 | 4.0748e-05 | 4.0748e-05 | 0.0 | 0.00 Modify | 0.061058 | 0.061058 | 0.061058 | 0.0 | 0.09 Other | | 0.006353 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326306 ave 326306 max 326306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326306 Ave neighs/atom = 163.153 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10466.758 -10466.758 -10531.123 -10531.123 249.10014 249.10014 28037.885 28037.885 -1088.5478 -1088.5478 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60738 -650.60738 Loop time of 70.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.646 hours/ns, 14.139 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 | 70.637 | 70.637 | 70.637 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019692 | 0.019692 | 0.019692 | 0.0 | 0.03 Output | 3.9445e-05 | 3.9445e-05 | 3.9445e-05 | 0.0 | 0.00 Modify | 0.060788 | 0.060788 | 0.060788 | 0.0 | 0.09 Other | | 0.006785 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325928 ave 325928 max 325928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325928 Ave neighs/atom = 162.964 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60738 -650.60738 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.5162 1456.5162 Loop time of 70.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.653 hours/ns, 14.134 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 | 70.663 | 70.663 | 70.663 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 0.03 Output | 2.9716e-05 | 2.9716e-05 | 2.9716e-05 | 0.0 | 0.00 Modify | 0.061305 | 0.061305 | 0.061305 | 0.0 | 0.09 Other | | 0.00645 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325966 ave 325966 max 325966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325966 Ave neighs/atom = 162.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962016422808, Press = 98.2267166313932 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.5162 1456.5162 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6192 1492.6192 Loop time of 70.2666 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.519 hours/ns, 14.232 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 | 70.178 | 70.178 | 70.178 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 0.03 Output | 2.9455e-05 | 2.9455e-05 | 2.9455e-05 | 0.0 | 0.00 Modify | 0.062633 | 0.062633 | 0.062633 | 0.0 | 0.09 Other | | 0.006282 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326022 ave 326022 max 326022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326022 Ave neighs/atom = 163.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913386982668, Press = -27.2417138041212 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6192 1492.6192 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90784 251.90784 28015.579 28015.579 -233.13175 -233.13175 Loop time of 70.993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 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 | 70.904 | 70.904 | 70.904 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 0.03 Output | 3.5838e-05 | 3.5838e-05 | 3.5838e-05 | 0.0 | 0.00 Modify | 0.063003 | 0.063003 | 0.063003 | 0.0 | 0.09 Other | | 0.006214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326532 ave 326532 max 326532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326532 Ave neighs/atom = 163.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335514969, Press = -36.6133112419117 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90784 251.90784 28015.579 28015.579 -233.13175 -233.13175 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52705 262.52705 28076.321 28076.321 -3411.4903 -3411.4903 Loop time of 71.1878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.774 hours/ns, 14.047 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 | 71.098 | 71.098 | 71.098 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 0.03 Output | 2.9706e-05 | 2.9706e-05 | 2.9706e-05 | 0.0 | 0.00 Modify | 0.063441 | 0.063441 | 0.063441 | 0.0 | 0.09 Other | | 0.006321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326466 ave 326466 max 326466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326466 Ave neighs/atom = 163.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.144013142224, Press = -13.5637905190603 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52705 262.52705 28076.321 28076.321 -3411.4903 -3411.4903 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28737 257.28737 28037.023 28037.023 -1259.7188 -1259.7188 Loop time of 71.0005 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.722 hours/ns, 14.084 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 | 70.911 | 70.911 | 70.911 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019788 | 0.019788 | 0.019788 | 0.0 | 0.03 Output | 3.3824e-05 | 3.3824e-05 | 3.3824e-05 | 0.0 | 0.00 Modify | 0.063572 | 0.063572 | 0.063572 | 0.0 | 0.09 Other | | 0.006487 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325450 ave 325450 max 325450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325450 Ave neighs/atom = 162.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389898361182, Press = 1.64049858761845 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28737 257.28737 28037.023 28037.023 -1259.7188 -1259.7188 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.88013 227.88013 Loop time of 70.5661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.602 hours/ns, 14.171 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.477 | 70.477 | 70.477 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 0.03 Output | 3.4445e-05 | 3.4445e-05 | 3.4445e-05 | 0.0 | 0.00 Modify | 0.063097 | 0.063097 | 0.063097 | 0.0 | 0.09 Other | | 0.006396 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325754 ave 325754 max 325754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325754 Ave neighs/atom = 162.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160272425855, Press = 3.02945537021901 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.88013 227.88013 11000 -10463.279 -10463.279 -10528.946 -10528.946 254.14037 254.14037 28001.604 28001.604 878.13614 878.13614 Loop time of 70.564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.601 hours/ns, 14.172 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 | 70.475 | 70.475 | 70.475 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 0.03 Output | 3.1639e-05 | 3.1639e-05 | 3.1639e-05 | 0.0 | 0.00 Modify | 0.063158 | 0.063158 | 0.063158 | 0.0 | 0.09 Other | | 0.006417 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326336 ave 326336 max 326336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326336 Ave neighs/atom = 163.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923703458702, Press = 0.342627077218521 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.279 -10463.279 -10528.946 -10528.946 254.14037 254.14037 28001.604 28001.604 878.13614 878.13614 12000 -10467.66 -10467.66 -10531.532 -10531.532 247.19162 247.19162 27983.15 27983.15 1486.3994 1486.3994 Loop time of 71.0194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.081 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 | 70.929 | 70.929 | 70.929 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 0.03 Output | 3.133e-05 | 3.133e-05 | 3.133e-05 | 0.0 | 0.00 Modify | 0.063603 | 0.063603 | 0.063603 | 0.0 | 0.09 Other | | 0.00656 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325810 ave 325810 max 325810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325810 Ave neighs/atom = 162.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.23847009201, Press = -4.12450438878179 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.66 -10467.66 -10531.532 -10531.532 247.19162 247.19162 27983.15 27983.15 1486.3994 1486.3994 13000 -10463.073 -10463.073 -10532.764 -10532.764 269.71096 269.71096 28020.779 28020.779 -227.96757 -227.96757 Loop time of 70.9017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.695 hours/ns, 14.104 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 | 70.813 | 70.813 | 70.813 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 0.03 Output | 4.3512e-05 | 4.3512e-05 | 4.3512e-05 | 0.0 | 0.00 Modify | 0.063082 | 0.063082 | 0.063082 | 0.0 | 0.09 Other | | 0.006167 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326606 ave 326606 max 326606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326606 Ave neighs/atom = 163.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.439708443467, Press = -11.2927569218768 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10463.073 -10463.073 -10532.764 -10532.764 269.71096 269.71096 28020.779 28020.779 -227.96757 -227.96757 14000 -10467.83 -10467.83 -10533.522 -10533.522 254.23671 254.23671 28053.051 28053.051 -2289.8708 -2289.8708 Loop time of 70.889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.691 hours/ns, 14.107 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 | 70.789 | 70.789 | 70.789 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 0.03 Output | 0.00010517 | 0.00010517 | 0.00010517 | 0.0 | 0.00 Modify | 0.065137 | 0.065137 | 0.065137 | 0.0 | 0.09 Other | | 0.01171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326104 ave 326104 max 326104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326104 Ave neighs/atom = 163.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.50760493264, Press = -4.92949738366021 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.83 -10467.83 -10533.522 -10533.522 254.23671 254.23671 28053.051 28053.051 -2289.8708 -2289.8708 15000 -10465.406 -10465.406 -10532.181 -10532.181 258.42342 258.42342 28041.497 28041.497 -1529.1126 -1529.1126 Loop time of 70.8934 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.693 hours/ns, 14.106 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 | 70.784 | 70.784 | 70.784 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025486 | 0.025486 | 0.025486 | 0.0 | 0.04 Output | 3.4134e-05 | 3.4134e-05 | 3.4134e-05 | 0.0 | 0.00 Modify | 0.067782 | 0.067782 | 0.067782 | 0.0 | 0.10 Other | | 0.01634 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325852 ave 325852 max 325852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325852 Ave neighs/atom = 162.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.45582071457, Press = 0.88789562207962 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10465.406 -10465.406 -10532.181 -10532.181 258.42342 258.42342 28041.497 28041.497 -1529.1126 -1529.1126 16000 -10469.335 -10469.335 -10535.376 -10535.376 255.58605 255.58605 28012.09 28012.09 -155.81567 -155.81567 Loop time of 71.2015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 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 | 71.092 | 71.092 | 71.092 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 0.04 Output | 3.3183e-05 | 3.3183e-05 | 3.3183e-05 | 0.0 | 0.00 Modify | 0.067742 | 0.067742 | 0.067742 | 0.0 | 0.10 Other | | 0.01612 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325808 ave 325808 max 325808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325808 Ave neighs/atom = 162.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178203266216, Press = 2.38127142682519 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10469.335 -10469.335 -10535.376 -10535.376 255.58605 255.58605 28012.09 28012.09 -155.81567 -155.81567 17000 -10464.922 -10464.922 -10531.354 -10531.354 257.09688 257.09688 28004.493 28004.493 390.73881 390.73881 Loop time of 71.4385 on 1 procs for 1000 steps with 2000 atoms Performance: 1.209 ns/day, 19.844 hours/ns, 13.998 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 | 71.327 | 71.327 | 71.327 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.04 Output | 2.8975e-05 | 2.8975e-05 | 2.8975e-05 | 0.0 | 0.00 Modify | 0.068592 | 0.068592 | 0.068592 | 0.0 | 0.10 Other | | 0.01671 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326 325604 ave 325604 max 325604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325604 Ave neighs/atom = 162.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989364865954, Press = -6.0668133543731 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10454.245 -10454.245 -10526.013 -10526.013 277.75049 277.75049 28068.331 28068.331 -2113.3974 -2113.3974 18000 -10457.219 -10457.219 -10525.996 -10525.996 266.17278 266.17278 28014.198 28014.198 611.40521 611.40521 Loop time of 69.8946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.415 hours/ns, 14.307 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 | 69.807 | 69.807 | 69.807 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 0.03 Output | 3.4194e-05 | 3.4194e-05 | 3.4194e-05 | 0.0 | 0.00 Modify | 0.061862 | 0.061862 | 0.061862 | 0.0 | 0.09 Other | | 0.005948 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324860 ave 324860 max 324860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324860 Ave neighs/atom = 162.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868874146847, Press = -2.03458409456887 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10457.219 -10457.219 -10525.996 -10525.996 266.17278 266.17278 28014.198 28014.198 611.40521 611.40521 19000 -10454.598 -10454.598 -10524.418 -10524.418 270.21069 270.21069 28032.263 28032.263 -70.008101 -70.008101 Loop time of 69.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.407 hours/ns, 14.313 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 | 69.779 | 69.779 | 69.779 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 0.03 Output | 3.0628e-05 | 3.0628e-05 | 3.0628e-05 | 0.0 | 0.00 Modify | 0.061922 | 0.061922 | 0.061922 | 0.0 | 0.09 Other | | 0.005968 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325374 ave 325374 max 325374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325374 Ave neighs/atom = 162.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968200731269, Press = -4.61397090952426 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10454.598 -10454.598 -10524.418 -10524.418 270.21069 270.21069 28032.263 28032.263 -70.008101 -70.008101 20000 -10455.616 -10455.616 -10527.011 -10527.011 276.30675 276.30675 28032.531 28032.531 -294.36686 -294.36686 Loop time of 69.9406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.428 hours/ns, 14.298 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 | 69.853 | 69.853 | 69.853 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 0.03 Output | 3.1079e-05 | 3.1079e-05 | 3.1079e-05 | 0.0 | 0.00 Modify | 0.061966 | 0.061966 | 0.061966 | 0.0 | 0.09 Other | | 0.005952 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325046 ave 325046 max 325046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325046 Ave neighs/atom = 162.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977932422398, Press = -3.69507215873507 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.616 -10455.616 -10527.011 -10527.011 276.30675 276.30675 28032.531 28032.531 -294.36686 -294.36686 21000 -10459.809 -10459.809 -10527.152 -10527.152 260.62311 260.62311 28009.924 28009.924 639.84149 639.84149 Loop time of 69.8678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.408 hours/ns, 14.313 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 | 69.78 | 69.78 | 69.78 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.03 Output | 3.1429e-05 | 3.1429e-05 | 3.1429e-05 | 0.0 | 0.00 Modify | 0.061914 | 0.061914 | 0.061914 | 0.0 | 0.09 Other | | 0.005925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325194 ave 325194 max 325194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325194 Ave neighs/atom = 162.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904846686335, Press = -3.13053934615596 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10459.809 -10459.809 -10527.152 -10527.152 260.62311 260.62311 28009.924 28009.924 639.84149 639.84149 22000 -10454.959 -10454.959 -10525.054 -10525.054 271.27546 271.27546 28045.043 28045.043 -1017.7554 -1017.7554 Loop time of 70.085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.468 hours/ns, 14.268 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 | 69.998 | 69.998 | 69.998 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 0.03 Output | 2.9777e-05 | 2.9777e-05 | 2.9777e-05 | 0.0 | 0.00 Modify | 0.06193 | 0.06193 | 0.06193 | 0.0 | 0.09 Other | | 0.005945 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325736 ave 325736 max 325736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325736 Ave neighs/atom = 162.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780050654919, Press = -3.18830571058937 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10454.959 -10454.959 -10525.054 -10525.054 271.27546 271.27546 28045.043 28045.043 -1017.7554 -1017.7554 23000 -10457.929 -10457.929 -10527.559 -10527.559 269.47328 269.47328 28001.496 28001.496 1183.5692 1183.5692 Loop time of 69.9875 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.441 hours/ns, 14.288 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 | 69.9 | 69.9 | 69.9 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 0.03 Output | 3.706e-05 | 3.706e-05 | 3.706e-05 | 0.0 | 0.00 Modify | 0.061929 | 0.061929 | 0.061929 | 0.0 | 0.09 Other | | 0.005958 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324832 ave 324832 max 324832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324832 Ave neighs/atom = 162.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763149872087, Press = -1.97660750626645 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10457.929 -10457.929 -10527.559 -10527.559 269.47328 269.47328 28001.496 28001.496 1183.5692 1183.5692 24000 -10452.403 -10452.403 -10523.131 -10523.131 273.72527 273.72527 28056.644 28056.644 -1339.3692 -1339.3692 Loop time of 70.108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.474 hours/ns, 14.264 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 | 70.021 | 70.021 | 70.021 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.03 Output | 3.0087e-05 | 3.0087e-05 | 3.0087e-05 | 0.0 | 0.00 Modify | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.09 Other | | 0.005954 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325848 ave 325848 max 325848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325848 Ave neighs/atom = 162.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.68003108504, Press = -5.24191266361458 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10452.403 -10452.403 -10523.131 -10523.131 273.72527 273.72527 28056.644 28056.644 -1339.3692 -1339.3692 25000 -10456.441 -10456.441 -10526.685 -10526.685 271.85242 271.85242 28014.527 28014.527 556.12211 556.12211 Loop time of 69.8143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.393 hours/ns, 14.324 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 | 69.727 | 69.727 | 69.727 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.03 Output | 3.4134e-05 | 3.4134e-05 | 3.4134e-05 | 0.0 | 0.00 Modify | 0.061939 | 0.061939 | 0.061939 | 0.0 | 0.09 Other | | 0.005923 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324252 ave 324252 max 324252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324252 Ave neighs/atom = 162.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.781815897429, Press = 0.0682227094503541 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10456.441 -10456.441 -10526.685 -10526.685 271.85242 271.85242 28014.527 28014.527 556.12211 556.12211 26000 -10453.02 -10453.02 -10522.556 -10522.556 269.10935 269.10935 28022.364 28022.364 619.84061 619.84061 Loop time of 69.8658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.407 hours/ns, 14.313 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 | 69.779 | 69.779 | 69.779 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 0.03 Output | 3.0728e-05 | 3.0728e-05 | 3.0728e-05 | 0.0 | 0.00 Modify | 0.06198 | 0.06198 | 0.06198 | 0.0 | 0.09 Other | | 0.005939 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325288 ave 325288 max 325288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325288 Ave neighs/atom = 162.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918284858238, Press = -5.19046335750181 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10453.02 -10453.02 -10522.556 -10522.556 269.10935 269.10935 28022.364 28022.364 619.84061 619.84061 27000 -10455.66 -10455.66 -10525.66 -10525.66 270.90941 270.90941 28036.374 28036.374 -520.66407 -520.66407 Loop time of 69.8484 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.402 hours/ns, 14.317 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 | 69.761 | 69.761 | 69.761 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 0.03 Output | 3.1059e-05 | 3.1059e-05 | 3.1059e-05 | 0.0 | 0.00 Modify | 0.061893 | 0.061893 | 0.061893 | 0.0 | 0.09 Other | | 0.005935 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325006 ave 325006 max 325006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325006 Ave neighs/atom = 162.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.972228370468, Press = -1.37240334626589 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.57ep TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10445.017 -10445.017 -10521.248 -10521.248 295.02231 295.02231 27999.883 27999.883 2160.6405 2160.6405 28000 -10443.734 -10443.734 -10520.2 -10520.2 295.93175 295.93175 28059.366 28059.366 -886.34794 -886.34794 Loop time of 70.1849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.496 hours/ns, 14.248 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 | 70.096 | 70.096 | 70.096 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 0.03 Output | 5.2219e-05 | 5.2219e-05 | 5.2219e-05 | 0.0 | 0.00 Modify | 0.062834 | 0.062834 | 0.062834 | 0.0 | 0.09 Other | | 0.006036 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324888 ave 324888 max 324888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324888 Ave neighs/atom = 162.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.345998496075, Press = 1.30278768843064 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10443.734 -10443.734 -10520.2 -10520.2 295.93175 295.93175 28059.366 28059.366 -886.34794 -886.34794 29000 -10446.769 -10446.769 -10522.556 -10522.556 293.30622 293.30622 28040.608 28040.608 -203.20751 -203.20751 Loop time of 69.9115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.420 hours/ns, 14.304 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 | 69.822 | 69.822 | 69.822 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020531 | 0.020531 | 0.020531 | 0.0 | 0.03 Output | 4.736e-05 | 4.736e-05 | 4.736e-05 | 0.0 | 0.00 Modify | 0.063289 | 0.063289 | 0.063289 | 0.0 | 0.09 Other | | 0.006051 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324076 ave 324076 max 324076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324076 Ave neighs/atom = 162.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.288914002904, Press = -0.307318074013096 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10446.769 -10446.769 -10522.556 -10522.556 293.30622 293.30622 28040.608 28040.608 -203.20751 -203.20751 30000 -10447.403 -10447.403 -10523.269 -10523.269 293.6097 293.6097 28017.069 28017.069 970.85102 970.85102 Loop time of 70.116 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.477 hours/ns, 14.262 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 | 70.027 | 70.027 | 70.027 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.03 Output | 3.0086e-05 | 3.0086e-05 | 3.0086e-05 | 0.0 | 0.00 Modify | 0.062804 | 0.062804 | 0.062804 | 0.0 | 0.09 Other | | 0.006005 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324922 ave 324922 max 324922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324922 Ave neighs/atom = 162.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.233279382035, Press = 0.958686735564799 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10447.403 -10447.403 -10523.269 -10523.269 293.6097 293.6097 28017.069 28017.069 970.85102 970.85102 31000 -10445.315 -10445.315 -10522.166 -10522.166 297.42357 297.42357 28064.14 28064.14 -1323.434 -1323.434 Loop time of 69.9996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.444 hours/ns, 14.286 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 | 69.909 | 69.909 | 69.909 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02065 | 0.02065 | 0.02065 | 0.0 | 0.03 Output | 4.8512e-05 | 4.8512e-05 | 4.8512e-05 | 0.0 | 0.00 Modify | 0.063499 | 0.063499 | 0.063499 | 0.0 | 0.09 Other | | 0.006089 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325188 ave 325188 max 325188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325188 Ave neighs/atom = 162.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.26955628928, Press = 2.22545425281387 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10445.315 -10445.315 -10522.166 -10522.166 297.42357 297.42357 28064.14 28064.14 -1323.434 -1323.434 32000 -10445.122 -10445.122 -10519.398 -10519.398 287.45418 287.45418 28075.728 28075.728 -1727.3653 -1727.3653 Loop time of 70.0566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.460 hours/ns, 14.274 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 | 69.967 | 69.967 | 69.967 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020247 | 0.020247 | 0.020247 | 0.0 | 0.03 Output | 3.4715e-05 | 3.4715e-05 | 3.4715e-05 | 0.0 | 0.00 Modify | 0.063075 | 0.063075 | 0.063075 | 0.0 | 0.09 Other | | 0.006058 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324394 ave 324394 max 324394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324394 Ave neighs/atom = 162.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307791705349, Press = -2.05433873732332 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10445.122 -10445.122 -10519.398 -10519.398 287.45418 287.45418 28075.728 28075.728 -1727.3653 -1727.3653 33000 -10446.211 -10446.211 -10522.725 -10522.725 296.11682 296.11682 27981.274 27981.274 3201.3703 3201.3703 Loop time of 70.0461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.457 hours/ns, 14.276 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 | 69.956 | 69.956 | 69.956 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.03 Output | 4.9453e-05 | 4.9453e-05 | 4.9453e-05 | 0.0 | 0.00 Modify | 0.063445 | 0.063445 | 0.063445 | 0.0 | 0.09 Other | | 0.006069 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324048 ave 324048 max 324048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324048 Ave neighs/atom = 162.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342621267137, Press = 0.775828492009934 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10446.211 -10446.211 -10522.725 -10522.725 296.11682 296.11682 27981.274 27981.274 3201.3703 3201.3703 34000 -10444.569 -10444.569 -10519.424 -10519.424 289.69607 289.69607 28056.29 28056.29 -866.40465 -866.40465 Loop time of 70.1065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.474 hours/ns, 14.264 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 | 70.017 | 70.017 | 70.017 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020134 | 0.020134 | 0.020134 | 0.0 | 0.03 Output | 4.8391e-05 | 4.8391e-05 | 4.8391e-05 | 0.0 | 0.00 Modify | 0.062956 | 0.062956 | 0.062956 | 0.0 | 0.09 Other | | 0.006028 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325900 ave 325900 max 325900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325900 Ave neighs/atom = 162.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254337997937, Press = 1.54521084708368 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3tencil: 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10457.112 -10457.112 -10527.173 -10527.173 271.1415 271.1415 28027.593 28027.593 -120.7127 -120.7127 35000 -10455.159 -10455.159 -10525.801 -10525.801 273.3889 273.3889 28024.118 28024.118 220.38521 220.38521 Loop time of 69.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 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 | 69.873 | 69.873 | 69.873 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 0.03 Output | 3.0026e-05 | 3.0026e-05 | 3.0026e-05 | 0.0 | 0.00 Modify | 0.061943 | 0.061943 | 0.061943 | 0.0 | 0.09 Other | | 0.005976 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325504 ave 325504 max 325504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325504 Ave neighs/atom = 162.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850094958959, Press = -2.29785809133694 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10455.159 -10455.159 -10525.801 -10525.801 273.3889 273.3889 28024.118 28024.118 220.38521 220.38521 36000 -10457.405 -10457.405 -10526.824 -10526.824 268.65957 268.65957 28029.125 28029.125 -157.52381 -157.52381 Loop time of 70.6342 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.621 hours/ns, 14.157 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 | 70.545 | 70.545 | 70.545 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019679 | 0.019679 | 0.019679 | 0.0 | 0.03 Output | 3.4465e-05 | 3.4465e-05 | 3.4465e-05 | 0.0 | 0.00 Modify | 0.063016 | 0.063016 | 0.063016 | 0.0 | 0.09 Other | | 0.006321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325218 ave 325218 max 325218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325218 Ave neighs/atom = 162.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816405927917, Press = -1.57352844536671 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10457.405 -10457.405 -10526.824 -10526.824 268.65957 268.65957 28029.125 28029.125 -157.52381 -157.52381 37000 -10454.66 -10454.66 -10527.846 -10527.846 283.23561 283.23561 28020.997 28020.997 202.23902 202.23902 Loop time of 69.9789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.439 hours/ns, 14.290 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 | 69.891 | 69.891 | 69.891 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 0.03 Output | 4.261e-05 | 4.261e-05 | 4.261e-05 | 0.0 | 0.00 Modify | 0.062274 | 0.062274 | 0.062274 | 0.0 | 0.09 Other | | 0.006321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325562 ave 325562 max 325562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325562 Ave neighs/atom = 162.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767112061627, Press = -2.21157969687026 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10454.66 -10454.66 -10527.846 -10527.846 283.23561 283.23561 28020.997 28020.997 202.23902 202.23902 38000 -10457.79 -10457.79 -10526.424 -10526.424 265.62266 265.62266 28048.329 28048.329 -1138.1668 -1138.1668 Loop time of 69.8122 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.392 hours/ns, 14.324 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 | 69.725 | 69.725 | 69.725 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 0.03 Output | 3.6589e-05 | 3.6589e-05 | 3.6589e-05 | 0.0 | 0.00 Modify | 0.062018 | 0.062018 | 0.062018 | 0.0 | 0.09 Other | | 0.006311 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325508 ave 325508 max 325508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325508 Ave neighs/atom = 162.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764552961728, Press = -1.88044439239914 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10457.79 -10457.79 -10526.424 -10526.424 265.62266 265.62266 28048.329 28048.329 -1138.1668 -1138.1668 39000 -10453.227 -10453.227 -10524.975 -10524.975 277.67001 277.67001 27992.599 27992.599 2099.2832 2099.2832 Loop time of 70.3814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.550 hours/ns, 14.208 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 | 70.292 | 70.292 | 70.292 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 0.03 Output | 4.3141e-05 | 4.3141e-05 | 4.3141e-05 | 0.0 | 0.00 Modify | 0.063206 | 0.063206 | 0.063206 | 0.0 | 0.09 Other | | 0.006317 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325046 ave 325046 max 325046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325046 Ave neighs/atom = 162.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789398375051, Press = -1.31409590391007 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10453.227 -10453.227 -10524.975 -10524.975 277.67001 277.67001 27992.599 27992.599 2099.2832 2099.2832 40000 -10457.857 -10457.857 -10526.878 -10526.878 267.11944 267.11944 28053.823 28053.823 -1701.3393 -1701.3393 Loop time of 69.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.425 hours/ns, 14.300 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 | 69.843 | 69.843 | 69.843 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.03 Output | 3.9735e-05 | 3.9735e-05 | 3.9735e-05 | 0.0 | 0.00 Modify | 0.062114 | 0.062114 | 0.062114 | 0.0 | 0.09 Other | | 0.006307 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325774 ave 325774 max 325774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325774 Ave neighs/atom = 162.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823921977284, Press = -2.4873102575562 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10457.857 -10457.857 -10526.878 -10526.878 267.11944 267.11944 28053.823 28053.823 -1701.3393 -1701.3393 41000 -10454.365 -10454.365 -10525.245 -10525.245 274.31256 274.31256 28005.278 28005.278 1285.9755 1285.9755 Loop time of 70.2523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.515 hours/ns, 14.234 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 | 70.164 | 70.164 | 70.164 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019627 | 0.019627 | 0.019627 | 0.0 | 0.03 Output | 3.9775e-05 | 3.9775e-05 | 3.9775e-05 | 0.0 | 0.00 Modify | 0.062694 | 0.062694 | 0.062694 | 0.0 | 0.09 Other | | 0.006279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325162 ave 325162 max 325162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325162 Ave neighs/atom = 162.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818603607384, Press = -0.496428852258172 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10454.365 -10454.365 -10525.245 -10525.245 274.31256 274.31256 28005.278 28005.278 1285.9755 1285.9755 42000 -10456.548 -10456.548 -10527.086 -10527.086 272.99171 272.99171 28038.382 28038.382 -700.75928 -700.75928 Loop time of 69.89 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.414 hours/ns, 14.308 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 | 69.802 | 69.802 | 69.802 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019274 | 0.019274 | 0.019274 | 0.0 | 0.03 Output | 3.0307e-05 | 3.0307e-05 | 3.0307e-05 | 0.0 | 0.00 Modify | 0.061962 | 0.061962 | 0.061962 | 0.0 | 0.09 Other | | 0.006316 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325562 ave 325562 max 325562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325562 Ave neighs/atom = 162.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833484746703, Press = -3.26005297021771 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10456.548 -10456.548 -10527.086 -10527.086 272.99171 272.99171 28038.382 28038.382 -700.75928 -700.75928 43000 -10455.099 -10455.099 -10524.624 -10524.624 269.07113 269.07113 28034.171 28034.171 -277.52147 -277.52147 Loop time of 70.144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.484 hours/ns, 14.256 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 | 70.056 | 70.056 | 70.056 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 0.03 Output | 3.3043e-05 | 3.3043e-05 | 3.3043e-05 | 0.0 | 0.00 Modify | 0.062345 | 0.062345 | 0.062345 | 0.0 | 0.09 Other | | 0.006293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325302 ave 325302 max 325302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325302 Ave neighs/atom = 162.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864628447096, Press = 0.632246850106859 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10455.099 -10455.099 -10524.624 -10524.624 269.07113 269.07113 28034.171 28034.171 -277.52147 -277.52147 44000 -10454.124 -10454.124 -10523.626 -10523.626 268.97972 268.97972 27999.653 27999.653 1725.1606 1725.1606 Loop time of 69.9567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.432 hours/ns, 14.295 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 | 69.869 | 69.869 | 69.869 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.03 Output | 3.4816e-05 | 3.4816e-05 | 3.4816e-05 | 0.0 | 0.00 Modify | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.09 Other | | 0.00629 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325204 ave 325204 max 325204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325204 Ave neighs/atom = 162.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942922053414, Press = -2.81699200739937 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10454.124 -10454.124 -10523.626 -10523.626 268.97972 268.97972 27999.653 27999.653 1725.1606 1725.1606 45000 -10453.882 -10453.882 -10525.441 -10525.441 276.94079 276.94079 28043.78 28043.78 -813.27602 -813.27602 Loop time of 69.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 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 | 69.87 | 69.87 | 69.87 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 0.03 Output | 3.0959e-05 | 3.0959e-05 | 3.0959e-05 | 0.0 | 0.00 Modify | 0.06184 | 0.06184 | 0.06184 | 0.0 | 0.09 Other | | 0.006306 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325442 ave 325442 max 325442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325442 Ave neighs/atom = 162.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952252968102, Press = -0.99266303865273 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10453.882 -10453.882 -10525.441 -10525.441 276.94079 276.94079 28043.78 28043.78 -813.27602 -813.27602 46000 -10458.255 -10458.255 -10527.998 -10527.998 269.91369 269.91369 28008.608 28008.608 607.69791 607.69791 Loop time of 70.3839 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.551 hours/ns, 14.208 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 | 70.295 | 70.295 | 70.295 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019494 | 0.019494 | 0.019494 | 0.0 | 0.03 Output | 8.1163e-05 | 8.1163e-05 | 8.1163e-05 | 0.0 | 0.00 Modify | 0.06257 | 0.06257 | 0.06257 | 0.0 | 0.09 Other | | 0.006328 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325016 ave 325016 max 325016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325016 Ave neighs/atom = 162.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915807861551, Press = -1.4574198222272 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10458.255 -10458.255 -10527.998 -10527.998 269.91369 269.91369 28008.608 28008.608 607.69791 607.69791 47000 -10454.736 -10454.736 -10525.893 -10525.893 275.3855 275.3855 28050.777 28050.777 -1267.9225 -1267.9225 Loop time of 70.192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.498 hours/ns, 14.247 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 | 70.103 | 70.103 | 70.103 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 0.03 Output | 3.2431e-05 | 3.2431e-05 | 3.2431e-05 | 0.0 | 0.00 Modify | 0.062919 | 0.062919 | 0.062919 | 0.0 | 0.09 Other | | 0.006256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325724 ave 325724 max 325724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325724 Ave neighs/atom = 162.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886678002264, Press = -1.46089258768986 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10454.736 -10454.736 -10525.893 -10525.893 275.3855 275.3855 28050.777 28050.777 -1267.9225 -1267.9225 48000 -10457.996 -10457.996 -10527.501 -10527.501 268.99233 268.99233 27985.134 27985.134 2043.4451 2043.4451 Loop time of 70.5647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.601 hours/ns, 14.171 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.475 | 70.475 | 70.475 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019936 | 0.019936 | 0.019936 | 0.0 | 0.03 Output | 3.6219e-05 | 3.6219e-05 | 3.6219e-05 | 0.0 | 0.00 Modify | 0.063214 | 0.063214 | 0.063214 | 0.0 | 0.09 Other | | 0.006317 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325092 ave 325092 max 325092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325092 Ave neighs/atom = 162.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869057302649, Press = -0.783932496563724 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10457.996 -10457.996 -10527.501 -10527.501 268.99233 268.99233 27985.134 27985.134 2043.4451 2043.4451 49000 -10452.951 -10452.951 -10525.267 -10525.267 279.8719 279.8719 28065.971 28065.971 -2001.4064 -2001.4064 Loop time of 70.2066 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.502 hours/ns, 14.244 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 | 70.118 | 70.118 | 70.118 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 0.03 Output | 8.0392e-05 | 8.0392e-05 | 8.0392e-05 | 0.0 | 0.00 Modify | 0.062568 | 0.062568 | 0.062568 | 0.0 | 0.09 Other | | 0.006286 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326006 ave 326006 max 326006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326006 Ave neighs/atom = 163.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87601201235, Press = -2.48209712973551 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10452.951 -10452.951 -10525.267 -10525.267 279.8719 279.8719 28065.971 28065.971 -2001.4064 -2001.4064 50000 -10456.583 -10456.583 -10525.436 -10525.436 266.46842 266.46842 28012.872 28012.872 832.28701 832.28701 Loop time of 70.0971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.471 hours/ns, 14.266 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 | 70.008 | 70.008 | 70.008 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020063 | 0.020063 | 0.020063 | 0.0 | 0.03 Output | 3.0738e-05 | 3.0738e-05 | 3.0738e-05 | 0.0 | 0.00 Modify | 0.062724 | 0.062724 | 0.062724 | 0.0 | 0.09 Other | | 0.006327 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324614 ave 324614 max 324614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324614 Ave neighs/atom = 162.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924405381436, Press = -0.0809955177272005 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10456.583 -10456.583 -10525.436 -10525.436 266.46842 266.46842 28012.872 28012.872 832.28701 832.28701 51000 -10455.22 -10455.22 -10526.168 -10526.168 274.57669 274.57669 28027.657 28027.657 -63.284581 -63.284581 Loop time of 70.1874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.497 hours/ns, 14.248 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 | 70.099 | 70.099 | 70.099 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 0.03 Output | 3.5307e-05 | 3.5307e-05 | 3.5307e-05 | 0.0 | 0.00 Modify | 0.06257 | 0.06257 | 0.06257 | 0.0 | 0.09 Other | | 0.006282 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325550 ave 325550 max 325550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325550 Ave neighs/atom = 162.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958766721887, Press = -1.87380092839725 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10455.22 -10455.22 -10526.168 -10526.168 274.57669 274.57669 28027.657 28027.657 -63.284581 -63.284581 52000 -10456.553 -10456.553 -10525.335 -10525.335 266.19266 266.19266 28027.832 28027.832 -127.65556 -127.65556 Loop time of 70.0736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.465 hours/ns, 14.271 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 | 69.985 | 69.985 | 69.985 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 0.03 Output | 5.9803e-05 | 5.9803e-05 | 5.9803e-05 | 0.0 | 0.00 Modify | 0.062585 | 0.062585 | 0.062585 | 0.0 | 0.09 Other | | 0.006288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325500 ave 325500 max 325500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325500 Ave neighs/atom = 162.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.015460828143, Press = -0.895125742814225 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10456.553 -10456.553 -10525.335 -10525.335 266.19266 266.19266 28027.832 28027.832 -127.65556 -127.65556 53000 -10453.907 -10453.907 -10525.199 -10525.199 275.90745 275.90745 28019.739 28019.739 553.05115 553.05115 Loop time of 70.2798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.522 hours/ns, 14.229 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 | 70.191 | 70.191 | 70.191 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019689 | 0.019689 | 0.019689 | 0.0 | 0.03 Output | 3.204e-05 | 3.204e-05 | 3.204e-05 | 0.0 | 0.00 Modify | 0.062759 | 0.062759 | 0.062759 | 0.0 | 0.09 Other | | 0.006259 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325256 ave 325256 max 325256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325256 Ave neighs/atom = 162.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.028311961705, Press = -1.53657286734793 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10453.907 -10453.907 -10525.199 -10525.199 275.90745 275.90745 28019.739 28019.739 553.05115 553.05115 54000 -10456.063 -10456.063 -10526.206 -10526.206 271.46118 271.46118 28034.199 28034.199 -500.59362 -500.59362 Loop time of 70.2887 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.525 hours/ns, 14.227 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 | 70.2 | 70.2 | 70.2 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 0.03 Output | 3.166e-05 | 3.166e-05 | 3.166e-05 | 0.0 | 0.00 Modify | 0.062477 | 0.062477 | 0.062477 | 0.0 | 0.09 Other | | 0.006283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325480 ave 325480 max 325480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325480 Ave neighs/atom = 162.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.029599283811, Press = -1.12744229510013 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10456.063 -10456.063 -10526.206 -10526.206 271.46118 271.46118 28034.199 28034.199 -500.59362 -500.59362 55000 -10454.596 -10454.596 -10524.75 -10524.75 271.50206 271.50206 28017.442 28017.442 556.10064 556.10064 Loop time of 70.3183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.533 hours/ns, 14.221 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 | 70.23 | 70.23 | 70.23 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01953 | 0.01953 | 0.01953 | 0.0 | 0.03 Output | 8.0643e-05 | 8.0643e-05 | 8.0643e-05 | 0.0 | 0.00 Modify | 0.062331 | 0.062331 | 0.062331 | 0.0 | 0.09 Other | | 0.006276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325334 ave 325334 max 325334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325334 Ave neighs/atom = 162.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.999599741534, Press = -1.16406051288777 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10454.596 -10454.596 -10524.75 -10524.75 271.50206 271.50206 28017.442 28017.442 556.10064 556.10064 56000 -10458.898 -10458.898 -10527.147 -10527.147 264.13123 264.13123 28034.252 28034.252 -629.93443 -629.93443 Loop time of 69.951 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.431 hours/ns, 14.296 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 | 69.863 | 69.863 | 69.863 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019291 | 0.019291 | 0.019291 | 0.0 | 0.03 Output | 3.4184e-05 | 3.4184e-05 | 3.4184e-05 | 0.0 | 0.00 Modify | 0.061944 | 0.061944 | 0.061944 | 0.0 | 0.09 Other | | 0.006284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325328 ave 325328 max 325328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325328 Ave neighs/atom = 162.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.970840270268, Press = -1.64998015985345 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10458.898 -10458.898 -10527.147 -10527.147 264.13123 264.13123 28034.252 28034.252 -629.93443 -629.93443 57000 -10454.06 -10454.06 -10526.379 -10526.379 279.88203 279.88203 28013.709 28013.709 769.00349 769.00349 Loop time of 70.3314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.536 hours/ns, 14.218 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 | 70.241 | 70.241 | 70.241 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 0.03 Output | 3.0578e-05 | 3.0578e-05 | 3.0578e-05 | 0.0 | 0.00 Modify | 0.063368 | 0.063368 | 0.063368 | 0.0 | 0.09 Other | | 0.006328 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325390 ave 325390 max 325390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325390 Ave neighs/atom = 162.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942205154749, Press = -0.10716540859478 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10454.06 -10454.06 -10526.379 -10526.379 279.88203 279.88203 28013.709 28013.709 769.00349 769.00349 58000 -10455.012 -10455.012 -10526.289 -10526.289 275.84949 275.84949 28023.794 28023.794 244.1324 244.1324 Loop time of 70.0606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.461 hours/ns, 14.273 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 | 69.971 | 69.971 | 69.971 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 0.03 Output | 9.8596e-05 | 9.8596e-05 | 9.8596e-05 | 0.0 | 0.00 Modify | 0.062856 | 0.062856 | 0.062856 | 0.0 | 0.09 Other | | 0.006305 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325624 ave 325624 max 325624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325624 Ave neighs/atom = 162.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934733668008, Press = -2.43703842258457 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10455.012 -10455.012 -10526.289 -10526.289 275.84949 275.84949 28023.794 28023.794 244.1324 244.1324 59000 -10455.394 -10455.394 -10525.573 -10525.573 271.60031 271.60031 28041.048 28041.048 -822.98434 -822.98434 Loop time of 69.8184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.394 hours/ns, 14.323 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 | 69.731 | 69.731 | 69.731 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019303 | 0.019303 | 0.019303 | 0.0 | 0.03 Output | 3.163e-05 | 3.163e-05 | 3.163e-05 | 0.0 | 0.00 Modify | 0.062068 | 0.062068 | 0.062068 | 0.0 | 0.09 Other | | 0.006249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325610 ave 325610 max 325610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325610 Ave neighs/atom = 162.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951297385629, Press = -0.43478572752014 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10455.394 -10455.394 -10525.573 -10525.573 271.60031 271.60031 28041.048 28041.048 -822.98434 -822.98434 60000 -10455.967 -10455.967 -10524.838 -10524.838 266.53833 266.53833 28010.266 28010.266 919.94401 919.94401 Loop time of 70.3089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.530 hours/ns, 14.223 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 | 70.221 | 70.221 | 70.221 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 0.03 Output | 6.928e-05 | 6.928e-05 | 6.928e-05 | 0.0 | 0.00 Modify | 0.062212 | 0.062212 | 0.062212 | 0.0 | 0.09 Other | | 0.006044 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325082 ave 325082 max 325082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325082 Ave neighs/atom = 162.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941682356397, Press = -1.35856686109953 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10455.967 -10455.967 -10524.838 -10524.838 266.53833 266.53833 28010.266 28010.266 919.94401 919.94401 61000 -10453.528 -10453.528 -10524.348 -10524.348 274.08174 274.08174 28036.724 28036.724 -379.49176 -379.49176 Loop time of 70.0484 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.458 hours/ns, 14.276 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 | 69.96 | 69.96 | 69.96 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019692 | 0.019692 | 0.019692 | 0.0 | 0.03 Output | 3.744e-05 | 3.744e-05 | 3.744e-05 | 0.0 | 0.00 Modify | 0.062359 | 0.062359 | 0.062359 | 0.0 | 0.09 Other | | 0.005971 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325526 ave 325526 max 325526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325526 Ave neighs/atom = 162.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.938251348426, Press = -1.13135825593681 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10453.528 -10453.528 -10524.348 -10524.348 274.08174 274.08174 28036.724 28036.724 -379.49176 -379.49176 62000 -10455.888 -10455.888 -10525.724 -10525.724 270.27214 270.27214 28015.93 28015.93 622.73504 622.73504 Loop time of 70.2123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.503 hours/ns, 14.243 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 | 70.123 | 70.123 | 70.123 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 0.03 Output | 3.0527e-05 | 3.0527e-05 | 3.0527e-05 | 0.0 | 0.00 Modify | 0.062888 | 0.062888 | 0.062888 | 0.0 | 0.09 Other | | 0.006334 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324836 ave 324836 max 324836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324836 Ave neighs/atom = 162.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973587322993, Press = -1.18130425142192 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10455.888 -10455.888 -10525.724 -10525.724 270.27214 270.27214 28015.93 28015.93 622.73504 622.73504 63000 -10452.977 -10452.977 -10525.641 -10525.641 281.21521 281.21521 28043.909 28043.909 -900.88979 -900.88979 Loop time of 69.9468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.430 hours/ns, 14.297 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 | 69.858 | 69.858 | 69.858 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019643 | 0.019643 | 0.019643 | 0.0 | 0.03 Output | 3.2571e-05 | 3.2571e-05 | 3.2571e-05 | 0.0 | 0.00 Modify | 0.062357 | 0.062357 | 0.062357 | 0.0 | 0.09 Other | | 0.006281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325664 ave 325664 max 325664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325664 Ave neighs/atom = 162.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990243514994, Press = -1.23369302208973 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10452.977 -10452.977 -10525.641 -10525.641 281.21521 281.21521 28043.909 28043.909 -900.88979 -900.88979 64000 -10456.6 -10456.6 -10526.921 -10526.921 272.14975 272.14975 28012.014 28012.014 613.82493 613.82493 Loop time of 70.0674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.463 hours/ns, 14.272 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 | 69.978 | 69.978 | 69.978 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 0.03 Output | 3.4235e-05 | 3.4235e-05 | 3.4235e-05 | 0.0 | 0.00 Modify | 0.063008 | 0.063008 | 0.063008 | 0.0 | 0.09 Other | | 0.006306 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325098 ave 325098 max 325098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325098 Ave neighs/atom = 162.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.992321075107, Press = -0.88802538729934 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10456.6 -10456.6 -10526.921 -10526.921 272.14975 272.14975 28012.014 28012.014 613.82493 613.82493 65000 -10453.884 -10453.884 -10526.352 -10526.352 280.46021 280.46021 28031.083 28031.083 -273.66857 -273.66857 Loop time of 70.1625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.490 hours/ns, 14.253 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 | 70.074 | 70.074 | 70.074 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 0.03 Output | 6.7468e-05 | 6.7468e-05 | 6.7468e-05 | 0.0 | 0.00 Modify | 0.06246 | 0.06246 | 0.06246 | 0.0 | 0.09 Other | | 0.00631 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325564 ave 325564 max 325564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325564 Ave neighs/atom = 162.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.987594580908, Press = -1.69869771310394 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10453.884 -10453.884 -10526.352 -10526.352 280.46021 280.46021 28031.083 28031.083 -273.66857 -273.66857 66000 -10456.127 -10456.127 -10526.271 -10526.271 271.46456 271.46456 28034.058 28034.058 -433.65508 -433.65508 Loop time of 70.0521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.459 hours/ns, 14.275 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 | 69.964 | 69.964 | 69.964 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 0.03 Output | 3.6579e-05 | 3.6579e-05 | 3.6579e-05 | 0.0 | 0.00 Modify | 0.062393 | 0.062393 | 0.062393 | 0.0 | 0.09 Other | | 0.006272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325382 ave 325382 max 325382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325382 Ave neighs/atom = 162.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990478332263, Press = -0.413774441902781 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10456.127 -10456.127 -10526.271 -10526.271 271.46456 271.46456 28034.058 28034.058 -433.65508 -433.65508 67000 -10453.165 -10453.165 -10523.8 -10523.8 273.36509 273.36509 28007.058 28007.058 1320.2484 1320.2484 Loop time of 70.0062 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.446 hours/ns, 14.284 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 | 69.918 | 69.918 | 69.918 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 0.03 Output | 9.3857e-05 | 9.3857e-05 | 9.3857e-05 | 0.0 | 0.00 Modify | 0.062499 | 0.062499 | 0.062499 | 0.0 | 0.09 Other | | 0.006331 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325298 ave 325298 max 325298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325298 Ave neighs/atom = 162.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98402925384, Press = -1.72786281504412 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10453.165 -10453.165 -10523.8 -10523.8 273.36509 273.36509 28007.058 28007.058 1320.2484 1320.2484 68000 -10454.957 -10454.957 -10526.815 -10526.815 278.0953 278.0953 28062.966 28062.966 -2155.4848 -2155.4848 Loop time of 70.3739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.548 hours/ns, 14.210 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 | 70.285 | 70.285 | 70.285 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 0.03 Output | 3.6058e-05 | 3.6058e-05 | 3.6058e-05 | 0.0 | 0.00 Modify | 0.062899 | 0.062899 | 0.062899 | 0.0 | 0.09 Other | | 0.006312 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325316 ave 325316 max 325316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325316 Ave neighs/atom = 162.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997701678097, Press = -0.914601869688361 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10454.957 -10454.957 -10526.815 -10526.815 278.0953 278.0953 28062.966 28062.966 -2155.4848 -2155.4848 69000 -10452.353 -10452.353 -10524.827 -10524.827 280.47879 280.47879 27949.321 27949.321 4512.4004 4512.4004 Loop time of 70.0797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.467 hours/ns, 14.269 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 | 69.991 | 69.991 | 69.991 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 0.03 Output | 0.0001103 | 0.0001103 | 0.0001103 | 0.0 | 0.00 Modify | 0.062461 | 0.062461 | 0.062461 | 0.0 | 0.09 Other | | 0.006298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324654 ave 324654 max 324654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324654 Ave neighs/atom = 162.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.033632395676, Press = -0.632014353278193 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10452.353 -10452.353 -10524.827 -10524.827 280.47879 280.47879 27949.321 27949.321 4512.4004 4512.4004 70000 -10454.402 -10454.402 -10525.615 -10525.615 275.6025 275.6025 28067.848 28067.848 -2277.3951 -2277.3951 Loop time of 70.3841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.551 hours/ns, 14.208 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 | 70.296 | 70.296 | 70.296 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 0.03 Output | 3.3904e-05 | 3.3904e-05 | 3.3904e-05 | 0.0 | 0.00 Modify | 0.062396 | 0.062396 | 0.062396 | 0.0 | 0.09 Other | | 0.006277 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326284 ave 326284 max 326284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326284 Ave neighs/atom = 163.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022623846275, Press = -1.45952000298679 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10454.402 -10454.402 -10525.615 -10525.615 275.6025 275.6025 28067.848 28067.848 -2277.3951 -2277.3951 71000 -10455.041 -10455.041 -10525.305 -10525.305 271.92998 271.92998 28011.62 28011.62 810.91887 810.91887 Loop time of 69.877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.410 hours/ns, 14.311 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 | 69.789 | 69.789 | 69.789 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019368 | 0.019368 | 0.019368 | 0.0 | 0.03 Output | 3.4686e-05 | 3.4686e-05 | 3.4686e-05 | 0.0 | 0.00 Modify | 0.062049 | 0.062049 | 0.062049 | 0.0 | 0.09 Other | | 0.006236 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324588 ave 324588 max 324588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324588 Ave neighs/atom = 162.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00177210148, Press = -0.605083397495619 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10455.041 -10455.041 -10525.305 -10525.305 271.92998 271.92998 28011.62 28011.62 810.91887 810.91887 72000 -10457.038 -10457.038 -10526.748 -10526.748 269.78392 269.78392 28027.743 28027.743 -292.7668 -292.7668 Loop time of 69.777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.383 hours/ns, 14.331 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 | 69.69 | 69.69 | 69.69 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019195 | 0.019195 | 0.019195 | 0.0 | 0.03 Output | 3.1981e-05 | 3.1981e-05 | 3.1981e-05 | 0.0 | 0.00 Modify | 0.061738 | 0.061738 | 0.061738 | 0.0 | 0.09 Other | | 0.006321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325648 ave 325648 max 325648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325648 Ave neighs/atom = 162.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9920614853, Press = -1.35218481127458 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10457.038 -10457.038 -10526.748 -10526.748 269.78392 269.78392 28027.743 28027.743 -292.7668 -292.7668 73000 -10453.873 -10453.873 -10524.789 -10524.789 274.4549 274.4549 28038.365 28038.365 -462.72011 -462.72011 Loop time of 70.2605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.517 hours/ns, 14.233 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 | 70.172 | 70.172 | 70.172 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.03 Output | 9.7354e-05 | 9.7354e-05 | 9.7354e-05 | 0.0 | 0.00 Modify | 0.062581 | 0.062581 | 0.062581 | 0.0 | 0.09 Other | | 0.006309 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325182 ave 325182 max 325182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325182 Ave neighs/atom = 162.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990494773895, Press = -0.293733367382334 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10453.873 -10453.873 -10524.789 -10524.789 274.4549 274.4549 28038.365 28038.365 -462.72011 -462.72011 74000 -10455.664 -10455.664 -10526.924 -10526.924 275.78317 275.78317 27981.269 27981.269 2426.7323 2426.7323 Loop time of 70.0464 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.457 hours/ns, 14.276 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 | 69.958 | 69.958 | 69.958 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 0.03 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.062162 | 0.062162 | 0.062162 | 0.0 | 0.09 Other | | 0.006337 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325242 ave 325242 max 325242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325242 Ave neighs/atom = 162.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988287593538, Press = -1.82024291899314 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10455.664 -10455.664 -10526.924 -10526.924 275.78317 275.78317 27981.269 27981.269 2426.7323 2426.7323 75000 -10454.796 -10454.796 -10525.216 -10525.216 272.53434 272.53434 28067.823 28067.823 -2158.381 -2158.381 Loop time of 69.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.417 hours/ns, 14.306 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 | 69.814 | 69.814 | 69.814 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019168 | 0.019168 | 0.019168 | 0.0 | 0.03 Output | 2.9415e-05 | 2.9415e-05 | 2.9415e-05 | 0.0 | 0.00 Modify | 0.06186 | 0.06186 | 0.06186 | 0.0 | 0.09 Other | | 0.006306 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 326058 ave 326058 max 326058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326058 Ave neighs/atom = 163.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.025552618221, Press = -0.479163345658967 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10454.796 -10454.796 -10525.216 -10525.216 272.53434 272.53434 28067.823 28067.823 -2158.381 -2158.381 76000 -10453.001 -10453.001 -10524.417 -10524.417 276.38889 276.38889 28004.641 28004.641 1386.2777 1386.2777 Loop time of 69.9964 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.443 hours/ns, 14.286 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 | 69.908 | 69.908 | 69.908 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 0.03 Output | 5.0696e-05 | 5.0696e-05 | 5.0696e-05 | 0.0 | 0.00 Modify | 0.062259 | 0.062259 | 0.062259 | 0.0 | 0.09 Other | | 0.006253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324688 ave 324688 max 324688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324688 Ave neighs/atom = 162.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030372266962, Press = -0.800136404758175 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10453.001 -10453.001 -10524.417 -10524.417 276.38889 276.38889 28004.641 28004.641 1386.2777 1386.2777 77000 -10455.98 -10455.98 -10525.054 -10525.054 267.32381 267.32381 28051.351 28051.351 -1314.8484 -1314.8484 Loop time of 69.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.239 ns/day, 19.377 hours/ns, 14.336 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 | 69.669 | 69.669 | 69.669 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.03 Output | 3.0738e-05 | 3.0738e-05 | 3.0738e-05 | 0.0 | 0.00 Modify | 0.061972 | 0.061972 | 0.061972 | 0.0 | 0.09 Other | | 0.006213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325268 ave 325268 max 325268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325268 Ave neighs/atom = 162.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068584551915, Press = -1.15383135415199 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10455.98 -10455.98 -10525.054 -10525.054 267.32381 267.32381 28051.351 28051.351 -1314.8484 -1314.8484 78000 -10452.502 -10452.502 -10524.537 -10524.537 278.78314 278.78314 28005.442 28005.442 1382.0463 1382.0463 Loop time of 70.1157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.477 hours/ns, 14.262 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 | 70.028 | 70.028 | 70.028 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.03 Output | 3.707e-05 | 3.707e-05 | 3.707e-05 | 0.0 | 0.00 Modify | 0.062365 | 0.062365 | 0.062365 | 0.0 | 0.09 Other | | 0.006293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324974 ave 324974 max 324974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324974 Ave neighs/atom = 162.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084952512327, Press = -0.234351071792152 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10452.502 -10452.502 -10524.537 -10524.537 278.78314 278.78314 28005.442 28005.442 1382.0463 1382.0463 79000 -10455.426 -10455.426 -10527.3 -10527.3 278.16058 278.16058 28045.303 28045.303 -1015.7775 -1015.7775 Loop time of 69.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.435 hours/ns, 14.293 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 | 69.878 | 69.878 | 69.878 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019494 | 0.019494 | 0.019494 | 0.0 | 0.03 Output | 3.4055e-05 | 3.4055e-05 | 3.4055e-05 | 0.0 | 0.00 Modify | 0.062366 | 0.062366 | 0.062366 | 0.0 | 0.09 Other | | 0.00627 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325288 ave 325288 max 325288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325288 Ave neighs/atom = 162.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.120406035335, Press = -1.73042288159893 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor litual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10420.095 -10420.095 -10506.987 -10506.987 336.27922 336.27922 28093.948 28093.948 -1195.7187 -1195.7187 80000 -10422.729 -10422.729 -10509.468 -10509.468 335.69105 335.69105 28106.678 28106.678 -2118.7039 -2118.7039 Loop time of 69.3396 on 1 procs for 1000 steps with 2000 atoms Performance: 1.246 ns/day, 19.261 hours/ns, 14.422 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 | 69.252 | 69.252 | 69.252 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 0.03 Output | 3.1048e-05 | 3.1048e-05 | 3.1048e-05 | 0.0 | 0.00 Modify | 0.061726 | 0.061726 | 0.061726 | 0.0 | 0.09 Other | | 0.006034 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 321960 ave 321960 max 321960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321960 Ave neighs/atom = 160.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797706591225, Press = -0.836986093275669 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10422.729 -10422.729 -10509.468 -10509.468 335.69105 335.69105 28106.678 28106.678 -2118.7039 -2118.7039 81000 -10429.686 -10429.686 -10511.677 -10511.677 317.31534 317.31534 28118.668 28118.668 -3219.9482 -3219.9482 Loop time of 69.1148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.199 hours/ns, 14.469 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 | 69.028 | 69.028 | 69.028 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 0.03 Output | 3.158e-05 | 3.158e-05 | 3.158e-05 | 0.0 | 0.00 Modify | 0.061714 | 0.061714 | 0.061714 | 0.0 | 0.09 Other | | 0.006005 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322178 ave 322178 max 322178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322178 Ave neighs/atom = 161.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782262386508, Press = -0.558264600606345 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10429.686 -10429.686 -10511.677 -10511.677 317.31534 317.31534 28118.668 28118.668 -3219.9482 -3219.9482 82000 -10423.528 -10423.528 -10509.033 -10509.033 330.91207 330.91207 28146.304 28146.304 -4358.5001 -4358.5001 Loop time of 69.1441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.207 hours/ns, 14.463 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.057 | 69.057 | 69.057 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 0.03 Output | 3.2972e-05 | 3.2972e-05 | 3.2972e-05 | 0.0 | 0.00 Modify | 0.061545 | 0.061545 | 0.061545 | 0.0 | 0.09 Other | | 0.006025 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322418 ave 322418 max 322418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322418 Ave neighs/atom = 161.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755708045206, Press = 0.0615348664927858 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10423.528 -10423.528 -10509.033 -10509.033 330.91207 330.91207 28146.304 28146.304 -4358.5001 -4358.5001 83000 -10423.666 -10423.666 -10508.079 -10508.079 326.68545 326.68545 28090.378 28090.378 -1187.7885 -1187.7885 Loop time of 68.816 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.116 hours/ns, 14.532 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.729 | 68.729 | 68.729 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 0.03 Output | 3.182e-05 | 3.182e-05 | 3.182e-05 | 0.0 | 0.00 Modify | 0.061587 | 0.061587 | 0.061587 | 0.0 | 0.09 Other | | 0.006012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 321988 ave 321988 max 321988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321988 Ave neighs/atom = 160.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746476552413, Press = 0.145988924458745 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10423.666 -10423.666 -10508.079 -10508.079 326.68545 326.68545 28090.378 28090.378 -1187.7885 -1187.7885 84000 -10422.886 -10422.886 -10506.588 -10506.588 323.93622 323.93622 28077.403 28077.403 -215.28266 -215.28266 Loop time of 69.1668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.213 hours/ns, 14.458 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.08 | 69.08 | 69.08 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019202 | 0.019202 | 0.019202 | 0.0 | 0.03 Output | 3.4685e-05 | 3.4685e-05 | 3.4685e-05 | 0.0 | 0.00 Modify | 0.061654 | 0.061654 | 0.061654 | 0.0 | 0.09 Other | | 0.006023 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322606 ave 322606 max 322606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322606 Ave neighs/atom = 161.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725637888327, Press = 0.155724360723696 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10422.886 -10422.886 -10506.588 -10506.588 323.93622 323.93622 28077.403 28077.403 -215.28266 -215.28266 85000 -10425.688 -10425.688 -10510.688 -10510.688 328.95914 328.95914 28066.218 28066.218 -87.054951 -87.054951 Loop time of 69.0231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.252 ns/day, 19.173 hours/ns, 14.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.936 | 68.936 | 68.936 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 0.03 Output | 3.5177e-05 | 3.5177e-05 | 3.5177e-05 | 0.0 | 0.00 Modify | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.09 Other | | 0.006024 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322606 ave 322606 max 322606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322606 Ave neighs/atom = 161.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734154250565, Press = 0.270739311676751 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10425.688 -10425.688 -10510.688 -10510.688 328.95914 328.95914 28066.218 28066.218 -87.054951 -87.054951 86000 -10421.494 -10421.494 -10507.849 -10507.849 334.20012 334.20012 28051.673 28051.673 891.06668 891.06668 Loop time of 69.2244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.137 | 69.137 | 69.137 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 0.03 Output | 2.9616e-05 | 2.9616e-05 | 2.9616e-05 | 0.0 | 0.00 Modify | 0.061658 | 0.061658 | 0.061658 | 0.0 | 0.09 Other | | 0.006017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323104 ave 323104 max 323104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323104 Ave neighs/atom = 161.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.718209768842, Press = 0.677390570009548 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10421.494 -10421.494 -10507.849 -10507.849 334.20012 334.20012 28051.673 28051.673 891.06668 891.06668 87000 -10425.803 -10425.803 -10509.139 -10509.139 322.51967 322.51967 28001.099 28001.099 3708.1478 3708.1478 Loop time of 69.348 on 1 procs for 1000 steps with 2000 atoms Performance: 1.246 ns/day, 19.263 hours/ns, 14.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.261 | 69.261 | 69.261 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 0.03 Output | 3.163e-05 | 3.163e-05 | 3.163e-05 | 0.0 | 0.00 Modify | 0.061711 | 0.061711 | 0.061711 | 0.0 | 0.09 Other | | 0.006034 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322960 ave 322960 max 322960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322960 Ave neighs/atom = 161.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705717240304, Press = 0.912909052322616 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10425.803 -10425.803 -10509.139 -10509.139 322.51967 322.51967 28001.099 28001.099 3708.1478 3708.1478 88000 -10420.664 -10420.664 -10507.954 -10507.954 337.82219 337.82219 28026.876 28026.876 2547.2568 2547.2568 Loop time of 69.2029 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.223 hours/ns, 14.450 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 | 69.116 | 69.116 | 69.116 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 0.03 Output | 3.0418e-05 | 3.0418e-05 | 3.0418e-05 | 0.0 | 0.00 Modify | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.09 Other | | 0.006026 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323974 ave 323974 max 323974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323974 Ave neighs/atom = 161.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.685530942434, Press = 0.0591582233287616 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10420.664 -10420.664 -10507.954 -10507.954 337.82219 337.82219 28026.876 28026.876 2547.2568 2547.2568 89000 -10423.497 -10423.497 -10508.302 -10508.302 328.2049 328.2049 28029.59 28029.59 2260.3374 2260.3374 Loop time of 69.4338 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.287 hours/ns, 14.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.347 | 69.347 | 69.347 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 0.03 Output | 3.3183e-05 | 3.3183e-05 | 3.3183e-05 | 0.0 | 0.00 Modify | 0.061665 | 0.061665 | 0.061665 | 0.0 | 0.09 Other | | 0.006023 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323758 ave 323758 max 323758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323758 Ave neighs/atom = 161.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691568225607, Press = -0.181504306881768 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10423.497 -10423.497 -10508.302 -10508.302 328.2049 328.2049 28029.59 28029.59 2260.3374 2260.3374 90000 -10420.282 -10420.282 -10507.822 -10507.822 338.78671 338.78671 28043.483 28043.483 1613.3903 1613.3903 Loop time of 69.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.223 hours/ns, 14.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.117 | 69.117 | 69.117 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019172 | 0.019172 | 0.019172 | 0.0 | 0.03 Output | 3.1329e-05 | 3.1329e-05 | 3.1329e-05 | 0.0 | 0.00 Modify | 0.061584 | 0.061584 | 0.061584 | 0.0 | 0.09 Other | | 0.006012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323438 ave 323438 max 323438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323438 Ave neighs/atom = 161.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743474239073, Press = -0.625404245878042 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10420.282 -10420.282 -10507.822 -10507.822 338.78671 338.78671 28043.483 28043.483 1613.3903 1613.3903 91000 -10424.191 -10424.191 -10510.183 -10510.183 332.79606 332.79606 28052.517 28052.517 711.43231 711.43231 Loop time of 69.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.221 hours/ns, 14.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.109 | 69.109 | 69.109 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 0.03 Output | 3.4815e-05 | 3.4815e-05 | 3.4815e-05 | 0.0 | 0.00 Modify | 0.061576 | 0.061576 | 0.061576 | 0.0 | 0.09 Other | | 0.006019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323196 ave 323196 max 323196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323196 Ave neighs/atom = 161.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727974856511, Press = -0.852124136649739 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10424.191 -10424.191 -10510.183 -10510.183 332.79606 332.79606 28052.517 28052.517 711.43231 711.43231 92000 -10422.834 -10422.834 -10508.876 -10508.876 332.99243 332.99243 28079.017 28079.017 -626.43396 -626.43396 Loop time of 69.201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 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 | 69.114 | 69.114 | 69.114 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019245 | 0.019245 | 0.019245 | 0.0 | 0.03 Output | 3.5657e-05 | 3.5657e-05 | 3.5657e-05 | 0.0 | 0.00 Modify | 0.061637 | 0.061637 | 0.061637 | 0.0 | 0.09 Other | | 0.006006 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323352 ave 323352 max 323352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323352 Ave neighs/atom = 161.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729028293667, Press = -0.860221647568446 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10422.834 -10422.834 -10508.876 -10508.876 332.99243 332.99243 28079.017 28079.017 -626.43396 -626.43396 93000 -10421.684 -10421.684 -10508.092 -10508.092 334.408 334.408 28093.26 28093.26 -1104.7149 -1104.7149 Loop time of 69.2681 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.241 hours/ns, 14.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.181 | 69.181 | 69.181 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 0.03 Output | 3.1199e-05 | 3.1199e-05 | 3.1199e-05 | 0.0 | 0.00 Modify | 0.061618 | 0.061618 | 0.061618 | 0.0 | 0.09 Other | | 0.006025 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322548 ave 322548 max 322548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322548 Ave neighs/atom = 161.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73608257833, Press = -0.598989455533841 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10421.684 -10421.684 -10508.092 -10508.092 334.408 334.408 28093.26 28093.26 -1104.7149 -1104.7149 94000 -10425.286 -10425.286 -10510.346 -10510.346 329.18754 329.18754 28092.179 28092.179 -1434.8315 -1434.8315 Loop time of 68.9853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.252 ns/day, 19.163 hours/ns, 14.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.898 | 68.898 | 68.898 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019205 | 0.019205 | 0.019205 | 0.0 | 0.03 Output | 3.194e-05 | 3.194e-05 | 3.194e-05 | 0.0 | 0.00 Modify | 0.061598 | 0.061598 | 0.061598 | 0.0 | 0.09 Other | | 0.006033 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322630 ave 322630 max 322630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322630 Ave neighs/atom = 161.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722394680083, Press = -0.388231142695576 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10425.286 -10425.286 -10510.346 -10510.346 329.18754 329.18754 28092.179 28092.179 -1434.8315 -1434.8315 95000 -10423.012 -10423.012 -10507.574 -10507.574 327.26438 327.26438 28089.941 28089.941 -1014.7037 -1014.7037 Loop time of 69.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.219 hours/ns, 14.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.102 | 69.102 | 69.102 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 0.03 Output | 3.0057e-05 | 3.0057e-05 | 3.0057e-05 | 0.0 | 0.00 Modify | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.09 Other | | 0.006032 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322974 ave 322974 max 322974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322974 Ave neighs/atom = 161.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697033144727, Press = -0.176586342470036 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10423.012 -10423.012 -10507.574 -10507.574 327.26438 327.26438 28089.941 28089.941 -1014.7037 -1014.7037 96000 -10422.603 -10422.603 -10510.127 -10510.127 338.72769 338.72769 28091.721 28091.721 -969.91787 -969.91787 Loop time of 69.287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.246 hours/ns, 14.433 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.2 | 69.2 | 69.2 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 0.03 Output | 3.0498e-05 | 3.0498e-05 | 3.0498e-05 | 0.0 | 0.00 Modify | 0.06154 | 0.06154 | 0.06154 | 0.0 | 0.09 Other | | 0.006026 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322638 ave 322638 max 322638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322638 Ave neighs/atom = 161.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702994374883, Press = -0.128600330260132 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10422.603 -10422.603 -10510.127 -10510.127 338.72769 338.72769 28091.721 28091.721 -969.91787 -969.91787 97000 -10430.079 -10430.079 -10511.339 -10511.339 314.48568 314.48568 28076.24 28076.24 -729.78331 -729.78331 Loop time of 69.2552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.238 hours/ns, 14.439 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 | 69.168 | 69.168 | 69.168 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.03 Output | 3.0978e-05 | 3.0978e-05 | 3.0978e-05 | 0.0 | 0.00 Modify | 0.06156 | 0.06156 | 0.06156 | 0.0 | 0.09 Other | | 0.00603 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323100 ave 323100 max 323100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323100 Ave neighs/atom = 161.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683047628658, Press = 0.115152827849248 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10430.079 -10430.079 -10511.339 -10511.339 314.48568 314.48568 28076.24 28076.24 -729.78331 -729.78331 98000 -10419.864 -10419.864 -10508.356 -10508.356 342.47548 342.47548 28087.326 28087.326 -736.27615 -736.27615 Loop time of 69.2659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.241 hours/ns, 14.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.179 | 69.179 | 69.179 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 0.03 Output | 3.6038e-05 | 3.6038e-05 | 3.6038e-05 | 0.0 | 0.00 Modify | 0.061567 | 0.061567 | 0.061567 | 0.0 | 0.09 Other | | 0.006013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323348 ave 323348 max 323348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323348 Ave neighs/atom = 161.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669453049262, Press = 0.497099375676263 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10419.864 -10419.864 -10508.356 -10508.356 342.47548 342.47548 28087.326 28087.326 -736.27615 -736.27615 99000 -10423.347 -10423.347 -10507.722 -10507.722 326.54149 326.54149 28064.677 28064.677 376.41514 376.41514 Loop time of 69.3193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.246 ns/day, 19.255 hours/ns, 14.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.232 | 69.232 | 69.232 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 0.03 Output | 2.9265e-05 | 2.9265e-05 | 2.9265e-05 | 0.0 | 0.00 Modify | 0.061604 | 0.061604 | 0.061604 | 0.0 | 0.09 Other | | 0.006023 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322918 ave 322918 max 322918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322918 Ave neighs/atom = 161.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687215065048, Press = 0.535760358128785 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10423.347 -10423.347 -10507.722 -10507.722 326.54149 326.54149 28064.677 28064.677 376.41514 376.41514 100000 -10417.624 -10417.624 -10505.266 -10505.266 339.18223 339.18223 28057.099 28057.099 1209.5317 1209.5317 Loop time of 69.2528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.237 hours/ns, 14.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.166 | 69.166 | 69.166 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019284 | 0.019284 | 0.019284 | 0.0 | 0.03 Output | 3.0207e-05 | 3.0207e-05 | 3.0207e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.09 Other | | 0.00603 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322980 ave 322980 max 322980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322980 Ave neighs/atom = 161.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72647239697, Press = 0.431784677780008 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10417.624 -10417.624 -10505.266 -10505.266 339.18223 339.18223 28057.099 28057.099 1209.5317 1209.5317 101000 -10423.185 -10423.185 -10508.084 -10508.084 328.56824 328.56824 28044.358 28044.358 1410.8603 1410.8603 Loop time of 69.2714 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.242 hours/ns, 14.436 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 | 69.184 | 69.184 | 69.184 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 0.03 Output | 3.3002e-05 | 3.3002e-05 | 3.3002e-05 | 0.0 | 0.00 Modify | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.09 Other | | 0.00602 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322908 ave 322908 max 322908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322908 Ave neighs/atom = 161.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738044210931, Press = 0.0871524878032724 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10423.185 -10423.185 -10508.084 -10508.084 328.56824 328.56824 28044.358 28044.358 1410.8603 1410.8603 102000 -10422.681 -10422.681 -10507.705 -10507.705 329.05231 329.05231 28052.606 28052.606 933.98803 933.98803 Loop time of 69.2641 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.240 hours/ns, 14.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.177 | 69.177 | 69.177 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 0.03 Output | 3.3654e-05 | 3.3654e-05 | 3.3654e-05 | 0.0 | 0.00 Modify | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.09 Other | | 0.006032 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323230 ave 323230 max 323230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323230 Ave neighs/atom = 161.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755630197687, Press = -0.154850507988154 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10422.681 -10422.681 -10507.705 -10507.705 329.05231 329.05231 28052.606 28052.606 933.98803 933.98803 103000 -10424.571 -10424.571 -10509.82 -10509.82 329.92342 329.92342 28046.291 28046.291 1101.693 1101.693 Loop time of 69.4207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.284 hours/ns, 14.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.334 | 69.334 | 69.334 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 0.03 Output | 3.2781e-05 | 3.2781e-05 | 3.2781e-05 | 0.0 | 0.00 Modify | 0.061649 | 0.061649 | 0.061649 | 0.0 | 0.09 Other | | 0.006028 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323274 ave 323274 max 323274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323274 Ave neighs/atom = 161.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765022578858, Press = -0.21275375043148 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10424.571 -10424.571 -10509.82 -10509.82 329.92342 329.92342 28046.291 28046.291 1101.693 1101.693 104000 -10417.85 -10417.85 -10502.575 -10502.575 327.89445 327.89445 28044.64 28044.64 1955.7442 1955.7442 Loop time of 69.1575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.210 hours/ns, 14.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.071 | 69.071 | 69.071 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.03 Output | 3.5617e-05 | 3.5617e-05 | 3.5617e-05 | 0.0 | 0.00 Modify | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.09 Other | | 0.006013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323370 ave 323370 max 323370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323370 Ave neighs/atom = 161.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789472609215, Press = -0.431959119372952 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10417.85 -10417.85 -10502.575 -10502.575 327.89445 327.89445 28044.64 28044.64 1955.7442 1955.7442 105000 -10423.306 -10423.306 -10508.903 -10508.903 331.26828 331.26828 28015.703 28015.703 2895.5674 2895.5674 Loop time of 69.4299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.286 hours/ns, 14.403 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 | 69.343 | 69.343 | 69.343 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.03 Output | 3.716e-05 | 3.716e-05 | 3.716e-05 | 0.0 | 0.00 Modify | 0.061742 | 0.061742 | 0.061742 | 0.0 | 0.09 Other | | 0.006049 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322850 ave 322850 max 322850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322850 Ave neighs/atom = 161.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812076630622, Press = -1.05098683069561 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10423.306 -10423.306 -10508.903 -10508.903 331.26828 331.26828 28015.703 28015.703 2895.5674 2895.5674 106000 -10420.174 -10420.174 -10508.692 -10508.692 342.57413 342.57413 28059.596 28059.596 716.42449 716.42449 Loop time of 69.3673 on 1 procs for 1000 steps with 2000 atoms Performance: 1.246 ns/day, 19.269 hours/ns, 14.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.28 | 69.28 | 69.28 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019198 | 0.019198 | 0.019198 | 0.0 | 0.03 Output | 3.3293e-05 | 3.3293e-05 | 3.3293e-05 | 0.0 | 0.00 Modify | 0.061786 | 0.061786 | 0.061786 | 0.0 | 0.09 Other | | 0.006062 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323784 ave 323784 max 323784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323784 Ave neighs/atom = 161.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842712597176, Press = -0.986193838721958 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10420.174 -10420.174 -10508.692 -10508.692 342.57413 342.57413 28059.596 28059.596 716.42449 716.42449 107000 -10426.204 -10426.204 -10510.693 -10510.693 326.97936 326.97936 28072.761 28072.761 -469.43562 -469.43562 Loop time of 69.2344 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.232 hours/ns, 14.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.147 | 69.147 | 69.147 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 0.03 Output | 3.2692e-05 | 3.2692e-05 | 3.2692e-05 | 0.0 | 0.00 Modify | 0.061752 | 0.061752 | 0.061752 | 0.0 | 0.09 Other | | 0.00604 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322958 ave 322958 max 322958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322958 Ave neighs/atom = 161.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847345473469, Press = -0.470480546011588 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10426.204 -10426.204 -10510.693 -10510.693 326.97936 326.97936 28072.761 28072.761 -469.43562 -469.43562 108000 -10420.517 -10420.517 -10508.102 -10508.102 338.96255 338.96255 28085.06 28085.06 -828.60156 -828.60156 Loop time of 69.4607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.295 hours/ns, 14.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.374 | 69.374 | 69.374 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019237 | 0.019237 | 0.019237 | 0.0 | 0.03 Output | 3.3774e-05 | 3.3774e-05 | 3.3774e-05 | 0.0 | 0.00 Modify | 0.061758 | 0.061758 | 0.061758 | 0.0 | 0.09 Other | | 0.006047 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323270 ave 323270 max 323270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323270 Ave neighs/atom = 161.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828223896826, Press = -0.323927314378971 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10420.517 -10420.517 -10508.102 -10508.102 338.96255 338.96255 28085.06 28085.06 -828.60156 -828.60156 109000 -10422.18 -10422.18 -10507.288 -10507.288 329.3774 329.3774 28101.807 28101.807 -1738.5321 -1738.5321 Loop time of 69.2538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.237 hours/ns, 14.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.167 | 69.167 | 69.167 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 0.03 Output | 3.4605e-05 | 3.4605e-05 | 3.4605e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.09 Other | | 0.00605 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322796 ave 322796 max 322796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322796 Ave neighs/atom = 161.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836384692639, Press = -0.482821886335611 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10422.18 -10422.18 -10507.288 -10507.288 329.3774 329.3774 28101.807 28101.807 -1738.5321 -1738.5321 110000 -10419.741 -10419.741 -10506.973 -10506.973 337.59748 337.59748 28134.331 28134.331 -3269.7057 -3269.7057 Loop time of 69.2466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 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 | 69.16 | 69.16 | 69.16 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01924 | 0.01924 | 0.01924 | 0.0 | 0.03 Output | 3.3393e-05 | 3.3393e-05 | 3.3393e-05 | 0.0 | 0.00 Modify | 0.061722 | 0.061722 | 0.061722 | 0.0 | 0.09 Other | | 0.006026 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322358 ave 322358 max 322358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322358 Ave neighs/atom = 161.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875032184323, Press = -0.209599599860507 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10419.741 -10419.741 -10506.973 -10506.973 337.59748 337.59748 28134.331 28134.331 -3269.7057 -3269.7057 111000 -10425.648 -10425.648 -10510.686 -10510.686 329.10553 329.10553 28112.81 28112.81 -2656.6691 -2656.6691 Loop time of 69.2494 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.236 hours/ns, 14.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.163 | 69.163 | 69.163 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 0.03 Output | 3.7801e-05 | 3.7801e-05 | 3.7801e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.09 Other | | 0.006018 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322030 ave 322030 max 322030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322030 Ave neighs/atom = 161.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880508398964, Press = 0.205270416857716 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10425.648 -10425.648 -10510.686 -10510.686 329.10553 329.10553 28112.81 28112.81 -2656.6691 -2656.6691 112000 -10421.552 -10421.552 -10505.775 -10505.775 325.9519 325.9519 28089.026 28089.026 -660.72209 -660.72209 Loop time of 69.1839 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.218 hours/ns, 14.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.097 | 69.097 | 69.097 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019237 | 0.019237 | 0.019237 | 0.0 | 0.03 Output | 3.0597e-05 | 3.0597e-05 | 3.0597e-05 | 0.0 | 0.00 Modify | 0.061643 | 0.061643 | 0.061643 | 0.0 | 0.09 Other | | 0.006044 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322618 ave 322618 max 322618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322618 Ave neighs/atom = 161.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863130984491, Press = 0.107295238858695 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10421.552 -10421.552 -10505.775 -10505.775 325.9519 325.9519 28089.026 28089.026 -660.72209 -660.72209 113000 -10424.012 -10424.012 -10508.927 -10508.927 328.62614 328.62614 28074.052 28074.052 -278.82028 -278.82028 Loop time of 69.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.209 hours/ns, 14.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.066 | 69.066 | 69.066 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019303 | 0.019303 | 0.019303 | 0.0 | 0.03 Output | 3.2471e-05 | 3.2471e-05 | 3.2471e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.09 Other | | 0.006036 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322556 ave 322556 max 322556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322556 Ave neighs/atom = 161.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854438775159, Press = 0.0577063296655543 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10424.012 -10424.012 -10508.927 -10508.927 328.62614 328.62614 28074.052 28074.052 -278.82028 -278.82028 114000 -10419.106 -10419.106 -10506.955 -10506.955 339.98364 339.98364 28068.115 28068.115 417.85216 417.85216 Loop time of 69.0963 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.193 hours/ns, 14.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.009 | 69.009 | 69.009 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019261 | 0.019261 | 0.019261 | 0.0 | 0.03 Output | 3.6419e-05 | 3.6419e-05 | 3.6419e-05 | 0.0 | 0.00 Modify | 0.061777 | 0.061777 | 0.061777 | 0.0 | 0.09 Other | | 0.006029 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322844 ave 322844 max 322844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322844 Ave neighs/atom = 161.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863697528516, Press = 0.247335799834691 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10419.106 -10419.106 -10506.955 -10506.955 339.98364 339.98364 28068.115 28068.115 417.85216 417.85216 115000 -10423.98 -10423.98 -10510.172 -10510.172 333.57164 333.57164 28046.341 28046.341 1395.333 1395.333 Loop time of 69.1477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.208 hours/ns, 14.462 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.061 | 69.061 | 69.061 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 0.03 Output | 3.4545e-05 | 3.4545e-05 | 3.4545e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.09 Other | | 0.006021 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322928 ave 322928 max 322928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322928 Ave neighs/atom = 161.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889806905871, Press = 0.38330220904582 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10423.98 -10423.98 -10510.172 -10510.172 333.57164 333.57164 28046.341 28046.341 1395.333 1395.333 116000 -10422.439 -10422.439 -10507.234 -10507.234 328.16172 328.16172 28020.064 28020.064 2915.4093 2915.4093 Loop time of 69.2682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.241 hours/ns, 14.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.181 | 69.181 | 69.181 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 0.03 Output | 3.2812e-05 | 3.2812e-05 | 3.2812e-05 | 0.0 | 0.00 Modify | 0.061726 | 0.061726 | 0.061726 | 0.0 | 0.09 Other | | 0.00601 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323444 ave 323444 max 323444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323444 Ave neighs/atom = 161.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903082475072, Press = 0.379610677109632 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10422.439 -10422.439 -10507.234 -10507.234 328.16172 328.16172 28020.064 28020.064 2915.4093 2915.4093 117000 -10422.728 -10422.728 -10506.848 -10506.848 325.55255 325.55255 27999.236 27999.236 4074.8398 4074.8398 Loop time of 69.3808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.272 hours/ns, 14.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.294 | 69.294 | 69.294 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 0.03 Output | 3.5938e-05 | 3.5938e-05 | 3.5938e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.09 Other | | 0.006032 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323686 ave 323686 max 323686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323686 Ave neighs/atom = 161.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882750552033, Press = 0.192137283559763 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10422.728 -10422.728 -10506.848 -10506.848 325.55255 325.55255 27999.236 27999.236 4074.8398 4074.8398 118000 -10425.274 -10425.274 -10509.077 -10509.077 324.32646 324.32646 28038.128 28038.128 1644.5531 1644.5531 Loop time of 69.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.242 hours/ns, 14.436 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 | 69.184 | 69.184 | 69.184 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 0.03 Output | 3.6919e-05 | 3.6919e-05 | 3.6919e-05 | 0.0 | 0.00 Modify | 0.061688 | 0.061688 | 0.061688 | 0.0 | 0.09 Other | | 0.006001 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323688 ave 323688 max 323688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323688 Ave neighs/atom = 161.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873708768778, Press = -0.134849355144682 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10425.274 -10425.274 -10509.077 -10509.077 324.32646 324.32646 28038.128 28038.128 1644.5531 1644.5531 119000 -10421.561 -10421.561 -10506.969 -10506.969 330.53823 330.53823 28053.519 28053.519 996.32354 996.32354 Loop time of 69.1944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.221 hours/ns, 14.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.107 | 69.107 | 69.107 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 0.03 Output | 3.3503e-05 | 3.3503e-05 | 3.3503e-05 | 0.0 | 0.00 Modify | 0.061702 | 0.061702 | 0.061702 | 0.0 | 0.09 Other | | 0.00601 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323226 ave 323226 max 323226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323226 Ave neighs/atom = 161.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847947192452, Press = -0.258604913371597 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10421.561 -10421.561 -10506.969 -10506.969 330.53823 330.53823 28053.519 28053.519 996.32354 996.32354 120000 -10425.416 -10425.416 -10510.882 -10510.882 330.76231 330.76231 28057.53 28057.53 452.71118 452.71118 Loop time of 69.3873 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.274 hours/ns, 14.412 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.3 | 69.3 | 69.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 0.03 Output | 3.3222e-05 | 3.3222e-05 | 3.3222e-05 | 0.0 | 0.00 Modify | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.09 Other | | 0.006021 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323036 ave 323036 max 323036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323036 Ave neighs/atom = 161.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841097844149, Press = -0.374833952983489 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10425.416 -10425.416 -10510.882 -10510.882 330.76231 330.76231 28057.53 28057.53 452.71118 452.71118 121000 -10422.751 -10422.751 -10506.549 -10506.549 324.30658 324.30658 28085.374 28085.374 -795.88778 -795.88778 Loop time of 69.2009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.114 | 69.114 | 69.114 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 0.03 Output | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 | 0.0 | 0.00 Modify | 0.06164 | 0.06164 | 0.06164 | 0.0 | 0.09 Other | | 0.006026 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323278 ave 323278 max 323278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323278 Ave neighs/atom = 161.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860876800351, Press = -0.676547233095468 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10422.751 -10422.751 -10506.549 -10506.549 324.30658 324.30658 28085.374 28085.374 -795.88778 -795.88778 122000 -10422.271 -10422.271 -10507.493 -10507.493 329.81706 329.81706 28125.516 28125.516 -2964.5075 -2964.5075 Loop time of 69.1233 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.201 hours/ns, 14.467 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.036 | 69.036 | 69.036 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 0.03 Output | 3.3033e-05 | 3.3033e-05 | 3.3033e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.09 Other | | 0.006027 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322518 ave 322518 max 322518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322518 Ave neighs/atom = 161.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872465581721, Press = -0.694516197982857 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10422.271 -10422.271 -10507.493 -10507.493 329.81706 329.81706 28125.516 28125.516 -2964.5075 -2964.5075 123000 -10419.434 -10419.434 -10505.98 -10505.98 334.9438 334.9438 28122.045 28122.045 -2771.855 -2771.855 Loop time of 69.2989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.250 hours/ns, 14.430 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 | 69.212 | 69.212 | 69.212 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019141 | 0.019141 | 0.019141 | 0.0 | 0.03 Output | 3.3252e-05 | 3.3252e-05 | 3.3252e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.09 Other | | 0.006013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322018 ave 322018 max 322018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322018 Ave neighs/atom = 161.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897781708905, Press = -0.290876450397055 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10419.434 -10419.434 -10505.98 -10505.98 334.9438 334.9438 28122.045 28122.045 -2771.855 -2771.855 124000 -10421.43 -10421.43 -10507.934 -10507.934 334.77614 334.77614 28105.842 28105.842 -1916.7209 -1916.7209 Loop time of 69.0503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.251 ns/day, 19.181 hours/ns, 14.482 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.963 | 68.963 | 68.963 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 0.03 Output | 3.8983e-05 | 3.8983e-05 | 3.8983e-05 | 0.0 | 0.00 Modify | 0.061693 | 0.061693 | 0.061693 | 0.0 | 0.09 Other | | 0.006014 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322030 ave 322030 max 322030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322030 Ave neighs/atom = 161.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892664254244, Press = -0.103585611455927 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10421.43 -10421.43 -10507.934 -10507.934 334.77614 334.77614 28105.842 28105.842 -1916.7209 -1916.7209 125000 -10425.544 -10425.544 -10510.608 -10510.608 329.20408 329.20408 28093.191 28093.191 -1472.7139 -1472.7139 Loop time of 69.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.192 hours/ns, 14.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.005 | 69.005 | 69.005 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 0.03 Output | 3.2401e-05 | 3.2401e-05 | 3.2401e-05 | 0.0 | 0.00 Modify | 0.061719 | 0.061719 | 0.061719 | 0.0 | 0.09 Other | | 0.006015 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322464 ave 322464 max 322464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322464 Ave neighs/atom = 161.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883798004026, Press = 0.0494269707405825 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10425.544 -10425.544 -10510.608 -10510.608 329.20408 329.20408 28093.191 28093.191 -1472.7139 -1472.7139 126000 -10422.186 -10422.186 -10511.421 -10511.421 345.34707 345.34707 28090.836 28090.836 -1326.0106 -1326.0106 Loop time of 69.4487 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.291 hours/ns, 14.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.362 | 69.362 | 69.362 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 0.03 Output | 3.2411e-05 | 3.2411e-05 | 3.2411e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.09 Other | | 0.006015 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322996 ave 322996 max 322996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322996 Ave neighs/atom = 161.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861489188465, Press = 0.157643668864585 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10422.186 -10422.186 -10511.421 -10511.421 345.34707 345.34707 28090.836 28090.836 -1326.0106 -1326.0106 127000 -10426.127 -10426.127 -10510.36 -10510.36 325.99187 325.99187 28076.514 28076.514 -603.90498 -603.90498 Loop time of 69.2168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.227 hours/ns, 14.447 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 | 69.13 | 69.13 | 69.13 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 0.03 Output | 3.2311e-05 | 3.2311e-05 | 3.2311e-05 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 0.0 | 0.09 Other | | 0.006015 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322646 ave 322646 max 322646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322646 Ave neighs/atom = 161.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852209171141, Press = 0.396761031517313 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10426.127 -10426.127 -10510.36 -10510.36 325.99187 325.99187 28076.514 28076.514 -603.90498 -603.90498 128000 -10421.166 -10421.166 -10507.161 -10507.161 332.81135 332.81135 28062.245 28062.245 662.44393 662.44393 Loop time of 69.2253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.138 | 69.138 | 69.138 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 0.03 Output | 3.3313e-05 | 3.3313e-05 | 3.3313e-05 | 0.0 | 0.00 Modify | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.09 Other | | 0.006021 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323070 ave 323070 max 323070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323070 Ave neighs/atom = 161.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844049903156, Press = 0.70832167199372 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10421.166 -10421.166 -10507.161 -10507.161 332.81135 332.81135 28062.245 28062.245 662.44393 662.44393 129000 -10422.152 -10422.152 -10508.653 -10508.653 334.76727 334.76727 28043.847 28043.847 1395.0217 1395.0217 Loop time of 69.2876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.433 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.201 | 69.201 | 69.201 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019216 | 0.019216 | 0.019216 | 0.0 | 0.03 Output | 3.2612e-05 | 3.2612e-05 | 3.2612e-05 | 0.0 | 0.00 Modify | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.09 Other | | 0.006001 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322778 ave 322778 max 322778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322778 Ave neighs/atom = 161.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848492724232, Press = 0.369757646065629 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10422.152 -10422.152 -10508.653 -10508.653 334.76727 334.76727 28043.847 28043.847 1395.0217 1395.0217 130000 -10420.664 -10420.664 -10508.043 -10508.043 338.1649 338.1649 28052.854 28052.854 1077.6196 1077.6196 Loop time of 69.2337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.232 hours/ns, 14.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.147 | 69.147 | 69.147 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.03 Output | 4.0326e-05 | 4.0326e-05 | 4.0326e-05 | 0.0 | 0.00 Modify | 0.061692 | 0.061692 | 0.061692 | 0.0 | 0.09 Other | | 0.006011 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323106 ave 323106 max 323106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323106 Ave neighs/atom = 161.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866882537903, Press = -0.00284657501608141 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10420.664 -10420.664 -10508.043 -10508.043 338.1649 338.1649 28052.854 28052.854 1077.6196 1077.6196 131000 -10426.008 -10426.008 -10509.053 -10509.053 321.39338 321.39338 28046.313 28046.313 1036.9929 1036.9929 Loop time of 69.15 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.208 hours/ns, 14.461 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 | 69.063 | 69.063 | 69.063 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 0.03 Output | 3.6739e-05 | 3.6739e-05 | 3.6739e-05 | 0.0 | 0.00 Modify | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.09 Other | | 0.006028 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323154 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 161.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865612889337, Press = -0.102736514522371 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10426.008 -10426.008 -10509.053 -10509.053 321.39338 321.39338 28046.313 28046.313 1036.9929 1036.9929 132000 -10421.913 -10421.913 -10508.676 -10508.676 335.78206 335.78206 28057.567 28057.567 625.4318 625.4318 Loop time of 69.2333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.231 hours/ns, 14.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.146 | 69.146 | 69.146 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 0.03 Output | 3.196e-05 | 3.196e-05 | 3.196e-05 | 0.0 | 0.00 Modify | 0.061629 | 0.061629 | 0.061629 | 0.0 | 0.09 Other | | 0.006028 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323162 ave 323162 max 323162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323162 Ave neighs/atom = 161.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866556859886, Press = -0.239509541198843 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10421.913 -10421.913 -10508.676 -10508.676 335.78206 335.78206 28057.567 28057.567 625.4318 625.4318 133000 -10423.762 -10423.762 -10509.828 -10509.828 333.08491 333.08491 28057.98 28057.98 556.49123 556.49123 Loop time of 69.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.221 hours/ns, 14.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.108 | 69.108 | 69.108 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 0.03 Output | 3.3112e-05 | 3.3112e-05 | 3.3112e-05 | 0.0 | 0.00 Modify | 0.06168 | 0.06168 | 0.06168 | 0.0 | 0.09 Other | | 0.006017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323008 ave 323008 max 323008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323008 Ave neighs/atom = 161.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869525940082, Press = -0.760537424558937 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10423.762 -10423.762 -10509.828 -10509.828 333.08491 333.08491 28057.98 28057.98 556.49123 556.49123 134000 -10418.124 -10418.124 -10507.525 -10507.525 345.99194 345.99194 28094.608 28094.608 -960.60369 -960.60369 Loop time of 69.112 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.025 | 69.025 | 69.025 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.03 Output | 3.3343e-05 | 3.3343e-05 | 3.3343e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.09 Other | | 0.006027 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322890 ave 322890 max 322890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322890 Ave neighs/atom = 161.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890555336412, Press = -0.802037807981183 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10418.124 -10418.124 -10507.525 -10507.525 345.99194 345.99194 28094.608 28094.608 -960.60369 -960.60369 135000 -10423.688 -10423.688 -10508.775 -10508.775 329.29504 329.29504 28087.725 28087.725 -886.33613 -886.33613 Loop time of 69.1359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.049 | 69.049 | 69.049 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.03 Output | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 | 0.0 | 0.00 Modify | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.09 Other | | 0.006018 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322500 ave 322500 max 322500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322500 Ave neighs/atom = 161.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905567462184, Press = -0.275400286153302 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10423.688 -10423.688 -10508.775 -10508.775 329.29504 329.29504 28087.725 28087.725 -886.33613 -886.33613 136000 -10421.278 -10421.278 -10506.323 -10506.323 329.13505 329.13505 28090.056 28090.056 -791.69947 -791.69947 Loop time of 69.1269 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.202 hours/ns, 14.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.04 | 69.04 | 69.04 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 0.03 Output | 3.3504e-05 | 3.3504e-05 | 3.3504e-05 | 0.0 | 0.00 Modify | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.09 Other | | 0.006024 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322712 ave 322712 max 322712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322712 Ave neighs/atom = 161.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907876430192, Press = -0.0781167575145195 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10421.278 -10421.278 -10506.323 -10506.323 329.13505 329.13505 28090.056 28090.056 -791.69947 -791.69947 137000 -10429.186 -10429.186 -10510.795 -10510.795 315.83642 315.83642 28075.562 28075.562 -647.07443 -647.07443 Loop time of 69.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.946 | 68.946 | 68.946 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019195 | 0.019195 | 0.019195 | 0.0 | 0.03 Output | 3.5868e-05 | 3.5868e-05 | 3.5868e-05 | 0.0 | 0.00 Modify | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.09 Other | | 0.006047 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322398 ave 322398 max 322398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322398 Ave neighs/atom = 161.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897323203648, Press = -0.0366124734938047 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10429.186 -10429.186 -10510.795 -10510.795 315.83642 315.83642 28075.562 28075.562 -647.07443 -647.07443 138000 -10422.604 -10422.604 -10508.141 -10508.141 331.03727 331.03727 28121.963 28121.963 -2815.0006 -2815.0006 Loop time of 69.178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.216 hours/ns, 14.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.091 | 69.091 | 69.091 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 0.03 Output | 3.2682e-05 | 3.2682e-05 | 3.2682e-05 | 0.0 | 0.00 Modify | 0.06178 | 0.06178 | 0.06178 | 0.0 | 0.09 Other | | 0.006015 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323150 ave 323150 max 323150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323150 Ave neighs/atom = 161.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899148748943, Press = 0.128696280553777 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10422.604 -10422.604 -10508.141 -10508.141 331.03727 331.03727 28121.963 28121.963 -2815.0006 -2815.0006 139000 -10418.789 -10418.789 -10504.898 -10504.898 333.25033 333.25033 28110.703 28110.703 -1631.5767 -1631.5767 Loop time of 68.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.252 ns/day, 19.165 hours/ns, 14.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.907 | 68.907 | 68.907 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 0.03 Output | 3.2892e-05 | 3.2892e-05 | 3.2892e-05 | 0.0 | 0.00 Modify | 0.061654 | 0.061654 | 0.061654 | 0.0 | 0.09 Other | | 0.006023 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322026 ave 322026 max 322026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322026 Ave neighs/atom = 161.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906033372711, Press = 0.510152060650022 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10418.789 -10418.789 -10504.898 -10504.898 333.25033 333.25033 28110.703 28110.703 -1631.5767 -1631.5767 140000 -10422.952 -10422.952 -10509.49 -10509.49 334.91228 334.91228 28080.655 28080.655 -523.17543 -523.17543 Loop time of 69.1197 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.200 hours/ns, 14.468 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 | 69.033 | 69.033 | 69.033 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019235 | 0.019235 | 0.019235 | 0.0 | 0.03 Output | 3.3363e-05 | 3.3363e-05 | 3.3363e-05 | 0.0 | 0.00 Modify | 0.061707 | 0.061707 | 0.061707 | 0.0 | 0.09 Other | | 0.006019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 322078 ave 322078 max 322078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322078 Ave neighs/atom = 161.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931394047682, Press = 0.220322199130314 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10422.952 -10422.952 -10509.49 -10509.49 334.91228 334.91228 28080.655 28080.655 -523.17543 -523.17543 141000 -10422.575 -10422.575 -10510.559 -10510.559 340.50958 340.50958 28070.659 28070.659 -94.211059 -94.211059 Loop time of 69.2884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.201 | 69.201 | 69.201 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019324 | 0.019324 | 0.019324 | 0.0 | 0.03 Output | 3.3664e-05 | 3.3664e-05 | 3.3664e-05 | 0.0 | 0.00 Modify | 0.061701 | 0.061701 | 0.061701 | 0.0 | 0.09 Other | | 0.006028 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323200 ave 323200 max 323200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323200 Ave neighs/atom = 161.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93740387306, Press = 0.218749753129581 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10422.575 -10422.575 -10510.559 -10510.559 340.50958 340.50958 28070.659 28070.659 -94.211059 -94.211059 142000 -10424.197 -10424.197 -10511.496 -10511.496 337.85726 337.85726 28055.197 28055.197 694.56528 694.56528 Loop time of 69.3781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.272 hours/ns, 14.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.291 | 69.291 | 69.291 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019237 | 0.019237 | 0.019237 | 0.0 | 0.03 Output | 3.0939e-05 | 3.0939e-05 | 3.0939e-05 | 0.0 | 0.00 Modify | 0.061662 | 0.061662 | 0.061662 | 0.0 | 0.09 Other | | 0.00604 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323052 ave 323052 max 323052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323052 Ave neighs/atom = 161.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942918506061, Press = 0.17386357470219 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10424.197 -10424.197 -10511.496 -10511.496 337.85726 337.85726 28055.197 28055.197 694.56528 694.56528 143000 -10418.142 -10418.142 -10506.347 -10506.347 341.364 341.364 28030.27 28030.27 2606.6727 2606.6727 Loop time of 69.211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.225 hours/ns, 14.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.124 | 69.124 | 69.124 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 0.03 Output | 3.4745e-05 | 3.4745e-05 | 3.4745e-05 | 0.0 | 0.00 Modify | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.09 Other | | 0.006029 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323222 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 161.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963276393211, Press = 0.483206745173502 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10418.142 -10418.142 -10506.347 -10506.347 341.364 341.364 28030.27 28030.27 2606.6727 2606.6727 144000 -10423.465 -10423.465 -10509.64 -10509.64 333.50502 333.50502 28003.092 28003.092 3510.1761 3510.1761 Loop time of 69.1444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.207 hours/ns, 14.462 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 | 69.057 | 69.057 | 69.057 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 0.03 Output | 3.6328e-05 | 3.6328e-05 | 3.6328e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.09 Other | | 0.006043 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323154 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 161.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978670324425, Press = 0.234912800134884 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10423.465 -10423.465 -10509.64 -10509.64 333.50502 333.50502 28003.092 28003.092 3510.1761 3510.1761 145000 -10421.516 -10421.516 -10508.928 -10508.928 338.29055 338.29055 28036.79 28036.79 1769.5974 1769.5974 Loop time of 69.2335 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.232 hours/ns, 14.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.146 | 69.146 | 69.146 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 0.03 Output | 3.163e-05 | 3.163e-05 | 3.163e-05 | 0.0 | 0.00 Modify | 0.061671 | 0.061671 | 0.061671 | 0.0 | 0.09 Other | | 0.006053 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 323826 ave 323826 max 323826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323826 Ave neighs/atom = 161.913 Neighbor list builds = 0 Dangerous builds = 0 28069.8379080972 LAMMPS calculation completed