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_612225165948_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10529.421 -10529.421 -10600 -10600 273.15 273.15 27848.129 27848.129 2707.0828 2707.0828 1000 -10453.201 -10453.201 -10529.545 -10529.545 295.45863 295.45863 28071.556 28071.556 -2538.7075 -2538.7075 Loop time of 44.5506 on 1 procs for 1000 steps with 2000 atoms Performance: 1.939 ns/day, 12.375 hours/ns, 22.446 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 | 44.47 | 44.47 | 44.47 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 0.03 Output | 0.00016228 | 0.00016228 | 0.00016228 | 0.0 | 0.00 Modify | 0.059879 | 0.059879 | 0.059879 | 0.0 | 0.13 Other | | 0.005438 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10453.201 -10453.201 -10529.545 -10529.545 295.45863 295.45863 28071.556 28071.556 -2538.7075 -2538.7075 2000 -10456.006 -10456.006 -10529.297 -10529.297 283.64535 283.64535 28006.911 28006.911 1063.0819 1063.0819 Loop time of 46.5801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.939 hours/ns, 21.468 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 | 46.5 | 46.5 | 46.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.03 Output | 6.6274e-05 | 6.6274e-05 | 6.6274e-05 | 0.0 | 0.00 Modify | 0.059555 | 0.059555 | 0.059555 | 0.0 | 0.13 Other | | 0.005379 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222710 ave 222710 max 222710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222710 Ave neighs/atom = 111.355 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10456.006 -10456.006 -10529.297 -10529.297 283.64535 283.64535 28006.911 28006.911 1063.0819 1063.0819 3000 -10455.792 -10455.792 -10526.15 -10526.15 272.29222 272.29222 28023.427 28023.427 428.61891 428.61891 Loop time of 46.6314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.953 hours/ns, 21.445 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 | 46.551 | 46.551 | 46.551 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.03 Output | 5.2238e-05 | 5.2238e-05 | 5.2238e-05 | 0.0 | 0.00 Modify | 0.05954 | 0.05954 | 0.05954 | 0.0 | 0.13 Other | | 0.00538 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222680 ave 222680 max 222680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222680 Ave neighs/atom = 111.34 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 -1088.5479 -1088.5479 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60764 -650.60764 Loop time of 46.8001 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.367 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 | 46.72 | 46.72 | 46.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 0.03 Output | 6.4441e-05 | 6.4441e-05 | 6.4441e-05 | 0.0 | 0.00 Modify | 0.059429 | 0.059429 | 0.059429 | 0.0 | 0.13 Other | | 0.005357 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222728 ave 222728 max 222728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222728 Ave neighs/atom = 111.364 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 -650.60764 -650.60764 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.5159 1456.5159 Loop time of 46.8077 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.364 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 | 46.728 | 46.728 | 46.728 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.03 Output | 3.9063e-05 | 3.9063e-05 | 3.9063e-05 | 0.0 | 0.00 Modify | 0.059667 | 0.059667 | 0.059667 | 0.0 | 0.13 Other | | 0.005416 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222814 ave 222814 max 222814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222814 Ave neighs/atom = 111.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962017035399, Press = 98.2267793228354 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 1456.5159 1456.5159 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6191 1492.6191 Loop time of 46.6846 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.420 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 | 46.601 | 46.601 | 46.601 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 0.03 Output | 4.0055e-05 | 4.0055e-05 | 4.0055e-05 | 0.0 | 0.00 Modify | 0.062073 | 0.062073 | 0.062073 | 0.0 | 0.13 Other | | 0.006235 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222658 ave 222658 max 222658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222658 Ave neighs/atom = 111.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913386914454, Press = -27.2417060298762 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 1492.6191 1492.6191 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90784 251.90784 28015.579 28015.579 -233.13085 -233.13085 Loop time of 46.9048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.842 ns/day, 13.029 hours/ns, 21.320 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 | 46.82 | 46.82 | 46.82 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 0.03 Output | 2.3464e-05 | 2.3464e-05 | 2.3464e-05 | 0.0 | 0.00 Modify | 0.062419 | 0.062419 | 0.062419 | 0.0 | 0.13 Other | | 0.007137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222782 ave 222782 max 222782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222782 Ave neighs/atom = 111.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335387856, Press = -36.6133071873265 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 -233.13085 -233.13085 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52703 262.52703 28076.321 28076.321 -3411.4905 -3411.4905 Loop time of 46.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 12.998 hours/ns, 21.370 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 | 46.709 | 46.709 | 46.709 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 0.03 Output | 3.9474e-05 | 3.9474e-05 | 3.9474e-05 | 0.0 | 0.00 Modify | 0.062602 | 0.062602 | 0.062602 | 0.0 | 0.13 Other | | 0.007316 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222910 ave 222910 max 222910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222910 Ave neighs/atom = 111.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.14401295629, Press = -13.5637982943622 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 -10532.807 262.52703 262.52703 28076.321 28076.321 -3411.4905 -3411.4905 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28734 257.28734 28037.023 28037.023 -1259.7193 -1259.7193 Loop time of 46.8726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.020 hours/ns, 21.334 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 | 46.788 | 46.788 | 46.788 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015573 | 0.015573 | 0.015573 | 0.0 | 0.03 Output | 2.4997e-05 | 2.4997e-05 | 2.4997e-05 | 0.0 | 0.00 Modify | 0.06231 | 0.06231 | 0.06231 | 0.0 | 0.13 Other | | 0.006833 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222752 ave 222752 max 222752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222752 Ave neighs/atom = 111.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389896052605, Press = 1.64049781085072 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 -10532.364 257.28734 257.28734 28037.023 28037.023 -1259.7193 -1259.7193 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.87994 227.87994 Loop time of 46.8045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.001 hours/ns, 21.365 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 | 46.72 | 46.72 | 46.72 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015447 | 0.015447 | 0.015447 | 0.0 | 0.03 Output | 3.198e-05 | 3.198e-05 | 3.198e-05 | 0.0 | 0.00 Modify | 0.06224 | 0.06224 | 0.06224 | 0.0 | 0.13 Other | | 0.006556 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222806 ave 222806 max 222806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222806 Ave neighs/atom = 111.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160269234729, Press = 3.02945857556012 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 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 28010.627 227.87994 227.87994 11000 -10463.28 -10463.28 -10528.947 -10528.947 254.13955 254.13955 28001.602 28001.602 878.21226 878.21226 Loop time of 46.7654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.383 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 | 46.681 | 46.681 | 46.681 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015542 | 0.015542 | 0.015542 | 0.0 | 0.03 Output | 3.3764e-05 | 3.3764e-05 | 3.3764e-05 | 0.0 | 0.00 Modify | 0.0624 | 0.0624 | 0.0624 | 0.0 | 0.13 Other | | 0.006946 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222798 ave 222798 max 222798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222798 Ave neighs/atom = 111.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923661342099, Press = 0.342470281206594 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.28 -10463.28 -10528.947 -10528.947 254.13955 254.13955 28001.602 28001.602 878.21226 878.21226 12000 -10467.656 -10467.656 -10531.53 -10531.53 247.19935 247.19935 27983.163 27983.163 1486.0235 1486.0235 Loop time of 46.6259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.952 hours/ns, 21.447 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 | 46.542 | 46.542 | 46.542 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015315 | 0.015315 | 0.015315 | 0.0 | 0.03 Output | 2.4977e-05 | 2.4977e-05 | 2.4977e-05 | 0.0 | 0.00 Modify | 0.062045 | 0.062045 | 0.062045 | 0.0 | 0.13 Other | | 0.006444 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222622 ave 222622 max 222622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222622 Ave neighs/atom = 111.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238815083022, Press = -4.12555559659112 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.656 -10467.656 -10531.53 -10531.53 247.19935 247.19935 27983.163 27983.163 1486.0235 1486.0235 13000 -10463.04 -10463.04 -10532.747 -10532.747 269.77178 269.77178 28020.831 28020.831 -228.44051 -228.44051 Loop time of 46.6007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.945 hours/ns, 21.459 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 | 46.517 | 46.517 | 46.517 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015139 | 0.015139 | 0.015139 | 0.0 | 0.03 Output | 3.3243e-05 | 3.3243e-05 | 3.3243e-05 | 0.0 | 0.00 Modify | 0.061969 | 0.061969 | 0.061969 | 0.0 | 0.13 Other | | 0.006095 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222874 ave 222874 max 222874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222874 Ave neighs/atom = 111.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440002741378, Press = -11.2966863978418 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10463.04 -10463.04 -10532.747 -10532.747 269.77178 269.77178 28020.831 28020.831 -228.44051 -228.44051 14000 -10467.887 -10467.887 -10533.535 -10533.535 254.06485 254.06485 28052.981 28052.981 -2289.0471 -2289.0471 Loop time of 46.7967 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 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 | 46.714 | 46.714 | 46.714 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 0.03 Output | 7.3979e-05 | 7.3979e-05 | 7.3979e-05 | 0.0 | 0.00 Modify | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.13 Other | | 0.00591 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222726 ave 222726 max 222726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222726 Ave neighs/atom = 111.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5109605882, Press = -4.88922233264885 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.887 -10467.887 -10533.535 -10533.535 254.06485 254.06485 28052.981 28052.981 -2289.0471 -2289.0471 15000 -10465.428 -10465.428 -10532.186 -10532.186 258.36094 258.36094 28040.967 28040.967 -1502.1044 -1502.1044 Loop time of 46.8212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.006 hours/ns, 21.358 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 | 46.737 | 46.737 | 46.737 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015317 | 0.015317 | 0.015317 | 0.0 | 0.03 Output | 3.1539e-05 | 3.1539e-05 | 3.1539e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.13 Other | | 0.006352 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222764 ave 222764 max 222764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222764 Ave neighs/atom = 111.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469343330205, Press = 0.949205574126763 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10465.428 -10465.428 -10532.186 -10532.186 258.36094 258.36094 28040.967 28040.967 -1502.1044 -1502.1044 16000 -10469.306 -10469.306 -10535.347 -10535.347 255.58473 255.58473 28011.684 28011.684 -130.69068 -130.69068 Loop time of 46.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.958 hours/ns, 21.437 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 | 46.565 | 46.565 | 46.565 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 0.03 Output | 2.3514e-05 | 2.3514e-05 | 2.3514e-05 | 0.0 | 0.00 Modify | 0.062112 | 0.062112 | 0.062112 | 0.0 | 0.13 Other | | 0.006656 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222742 ave 222742 max 222742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222742 Ave neighs/atom = 111.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.183384743168, Press = 2.36419607498934 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10469.306 -10469.306 -10535.347 -10535.347 255.58473 255.58473 28011.684 28011.684 -130.69068 -130.69068 17000 -10464.827 -10464.827 -10531.294 -10531.294 257.23341 257.23341 28004.273 28004.273 409.17018 409.17018 Loop time of 46.6105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.454 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 | 46.527 | 46.527 | 46.527 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015377 | 0.015377 | 0.015377 | 0.0 | 0.03 Output | 3.4255e-05 | 3.4255e-05 | 3.4255e-05 | 0.0 | 0.00 Modify | 0.062014 | 0.062014 | 0.062014 | 0.0 | 0.13 Other | | 0.006468 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: am: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222422 ave 222422 max 222422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222422 Ave neighs/atom = 111.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.332910965113, Press = -6.19455566891562 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10456.239 -10456.239 -10526.999 -10526.999 273.84916 273.84916 28065.513 28065.513 -2095.1925 -2095.1925 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71097 270.71097 28018.623 28018.623 558.07173 558.07173 Loop time of 46.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.434 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.572 | 46.572 | 46.572 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.03 Output | 3.0507e-05 | 3.0507e-05 | 3.0507e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.13 Other | | 0.005294 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222488 ave 222488 max 222488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222488 Ave neighs/atom = 111.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463967248863, Press = -2.1512140690172 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10454.623 -10454.623 -10524.572 -10524.572 270.71097 270.71097 28018.623 28018.623 558.07173 558.07173 19000 -10459.402 -10459.402 -10527.091 -10527.091 261.9646 261.9646 28023.813 28023.813 37.429166 37.429166 Loop time of 46.6434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.957 hours/ns, 21.439 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 | 46.562 | 46.562 | 46.562 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 0.03 Output | 2.2422e-05 | 2.2422e-05 | 2.2422e-05 | 0.0 | 0.00 Modify | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.13 Other | | 0.005283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222476 ave 222476 max 222476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222476 Ave neighs/atom = 111.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331560654637, Press = -4.44326055962356 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10459.402 -10459.402 -10527.091 -10527.091 261.9646 261.9646 28023.813 28023.813 37.429166 37.429166 20000 -10455.383 -10455.383 -10526.865 -10526.865 276.6399 276.6399 28032.903 28032.903 -298.32353 -298.32353 Loop time of 46.7384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.983 hours/ns, 21.396 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 | 46.656 | 46.656 | 46.656 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.03 Output | 3.1389e-05 | 3.1389e-05 | 3.1389e-05 | 0.0 | 0.00 Modify | 0.061739 | 0.061739 | 0.061739 | 0.0 | 0.13 Other | | 0.00529 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222592 ave 222592 max 222592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222592 Ave neighs/atom = 111.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.215769748446, Press = -3.81421918162528 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.383 -10455.383 -10526.865 -10526.865 276.6399 276.6399 28032.903 28032.903 -298.32353 -298.32353 21000 -10457.241 -10457.241 -10525.685 -10525.685 264.8856 264.8856 28014.027 28014.027 609.92699 609.92699 Loop time of 46.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 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 | 46.559 | 46.559 | 46.559 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 0.03 Output | 3.2331e-05 | 3.2331e-05 | 3.2331e-05 | 0.0 | 0.00 Modify | 0.061713 | 0.061713 | 0.061713 | 0.0 | 0.13 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222598 ave 222598 max 222598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222598 Ave neighs/atom = 111.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209358925581, Press = -3.10926580109111 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.241 -10457.241 -10525.685 -10525.685 264.8856 264.8856 28014.027 28014.027 609.92699 609.92699 22000 -10455.263 -10455.263 -10525.26 -10525.26 270.89618 270.89618 28044.997 28044.997 -1030.6272 -1030.6272 Loop time of 46.6585 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 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 | 46.577 | 46.577 | 46.577 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.03 Output | 3.0978e-05 | 3.0978e-05 | 3.0978e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.13 Other | | 0.005291 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222482 ave 222482 max 222482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222482 Ave neighs/atom = 111.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.293779162634, Press = -3.23113666813277 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.263 -10455.263 -10525.26 -10525.26 270.89618 270.89618 28044.997 28044.997 -1030.6272 -1030.6272 23000 -10455.186 -10455.186 -10526.144 -10526.144 274.61499 274.61499 28006.234 28006.234 1106.1836 1106.1836 Loop time of 46.6761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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 | 46.594 | 46.594 | 46.594 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 0.03 Output | 2.8864e-05 | 2.8864e-05 | 2.8864e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.13 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222414 ave 222414 max 222414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222414 Ave neighs/atom = 111.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359852515463, Press = -1.83404149969844 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10455.186 -10455.186 -10526.144 -10526.144 274.61499 274.61499 28006.234 28006.234 1106.1836 1106.1836 24000 -10452.119 -10452.119 -10523.278 -10523.278 275.39252 275.39252 28051.094 28051.094 -1026.376 -1026.376 Loop time of 46.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.934 hours/ns, 21.477 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 | 46.48 | 46.48 | 46.48 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.03 Output | 2.2382e-05 | 2.2382e-05 | 2.2382e-05 | 0.0 | 0.00 Modify | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.13 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222600 ave 222600 max 222600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222600 Ave neighs/atom = 111.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.51204845799, Press = -5.1687874275059 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10452.119 -10452.119 -10523.278 -10523.278 275.39252 275.39252 28051.094 28051.094 -1026.376 -1026.376 25000 -10455.816 -10455.816 -10526.375 -10526.375 273.07243 273.07243 28022.604 28022.604 143.9125 143.9125 Loop time of 46.7035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.973 hours/ns, 21.412 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 | 46.622 | 46.622 | 46.622 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.03 Output | 3.0918e-05 | 3.0918e-05 | 3.0918e-05 | 0.0 | 0.00 Modify | 0.061648 | 0.061648 | 0.061648 | 0.0 | 0.13 Other | | 0.005272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222222 ave 222222 max 222222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222222 Ave neighs/atom = 111.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530060917206, Press = -0.257852144823144 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10455.816 -10455.816 -10526.375 -10526.375 273.07243 273.07243 28022.604 28022.604 143.9125 143.9125 26000 -10455.818 -10455.818 -10524.364 -10524.364 265.28099 265.28099 28013.586 28013.586 868.00606 868.00606 Loop time of 46.7033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.973 hours/ns, 21.412 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 | 46.621 | 46.621 | 46.621 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.03 Output | 2.9676e-05 | 2.9676e-05 | 2.9676e-05 | 0.0 | 0.00 Modify | 0.061723 | 0.061723 | 0.061723 | 0.0 | 0.13 Other | | 0.005291 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222504 ave 222504 max 222504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222504 Ave neighs/atom = 111.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.607671220891, Press = -5.30749831899179 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10455.818 -10455.818 -10524.364 -10524.364 265.28099 265.28099 28013.586 28013.586 868.00606 868.00606 27000 -10455.482 -10455.482 -10525.433 -10525.433 270.71704 270.71704 28044.559 28044.559 -964.62461 -964.62461 Loop time of 46.7215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.403 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 | 46.64 | 46.64 | 46.64 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.03 Output | 3.0598e-05 | 3.0598e-05 | 3.0598e-05 | 0.0 | 0.00 Modify | 0.061703 | 0.061703 | 0.061703 | 0.0 | 0.13 Other | | 0.005289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222492 ave 222492 max 222492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222492 Ave neighs/atom = 111.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.52577743268, Press = -0.912011284087687 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10455.482 -10455.482 -10525.433 -10525.433 270.71704 270.71704 28044.559 28044.559 -964.62461 -964.62461 28000 -10454.331 -10454.331 -10526.378 -10526.378 278.82922 278.82922 28020.594 28020.594 335.22866 335.22866 Loop time of 46.7055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.411 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 | 46.624 | 46.624 | 46.624 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.03 Output | 2.2272e-05 | 2.2272e-05 | 2.2272e-05 | 0.0 | 0.00 Modify | 0.061656 | 0.061656 | 0.061656 | 0.0 | 0.13 Other | | 0.005265 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222446 ave 222446 max 222446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222446 Ave neighs/atom = 111.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.527323961005, Press = -2.96976576912426 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10454.331 -10454.331 -10526.378 -10526.378 278.82922 278.82922 28020.594 28020.594 335.22866 335.22866 29000 -10454.958 -10454.958 -10525.504 -10525.504 273.01907 273.01907 28038.666 28038.666 -597.74417 -597.74417 Loop time of 46.6762 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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 | 46.594 | 46.594 | 46.594 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 0.03 Output | 3.0137e-05 | 3.0137e-05 | 3.0137e-05 | 0.0 | 0.00 Modify | 0.061665 | 0.061665 | 0.061665 | 0.0 | 0.13 Other | | 0.005281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222540 ave 222540 max 222540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222540 Ave neighs/atom = 111.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50413726708, Press = -2.14541113690343 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10454.958 -10454.958 -10525.504 -10525.504 273.01907 273.01907 28038.666 28038.666 -597.74417 -597.74417 30000 -10454.363 -10454.363 -10524.074 -10524.074 269.7871 269.7871 28013.09 28013.09 1009.7891 1009.7891 Loop time of 46.5329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 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 | 46.451 | 46.451 | 46.451 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.03 Output | 2.9395e-05 | 2.9395e-05 | 2.9395e-05 | 0.0 | 0.00 Modify | 0.061719 | 0.061719 | 0.061719 | 0.0 | 0.13 Other | | 0.005273 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222398 ave 222398 max 222398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222398 Ave neighs/atom = 111.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.583041447162, Press = -2.38934593654964 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10454.363 -10454.363 -10524.074 -10524.074 269.7871 269.7871 28013.09 28013.09 1009.7891 1009.7891 31000 -10454.212 -10454.212 -10525.609 -10525.609 276.31335 276.31335 28052.811 28052.811 -1345.7456 -1345.7456 Loop time of 46.6686 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 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 | 46.587 | 46.587 | 46.587 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 0.03 Output | 2.9446e-05 | 2.9446e-05 | 2.9446e-05 | 0.0 | 0.00 Modify | 0.061735 | 0.061735 | 0.061735 | 0.0 | 0.13 Other | | 0.005281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222412 ave 222412 max 222412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222412 Ave neighs/atom = 111.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.598483654366, Press = -3.12488683189715 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10454.212 -10454.212 -10525.609 -10525.609 276.31335 276.31335 28052.811 28052.811 -1345.7456 -1345.7456 32000 -10456.215 -10456.215 -10526.491 -10526.491 271.97341 271.97341 28002.805 28002.805 1208.1178 1208.1178 Loop time of 46.574 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.937 hours/ns, 21.471 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 | 46.492 | 46.492 | 46.492 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 0.03 Output | 2.2592e-05 | 2.2592e-05 | 2.2592e-05 | 0.0 | 0.00 Modify | 0.061698 | 0.061698 | 0.061698 | 0.0 | 0.13 Other | | 0.005279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222366 ave 222366 max 222366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222366 Ave neighs/atom = 111.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.676285194388, Press = -0.589094821444114 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10456.215 -10456.215 -10526.491 -10526.491 271.97341 271.97341 28002.805 28002.805 1208.1178 1208.1178 33000 -10455.726 -10455.726 -10526.774 -10526.774 274.96488 274.96488 28041.213 28041.213 -785.6928 -785.6928 Loop time of 46.6674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 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 | 46.586 | 46.586 | 46.586 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 0.03 Output | 3.0217e-05 | 3.0217e-05 | 3.0217e-05 | 0.0 | 0.00 Modify | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.13 Other | | 0.005296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222486 ave 222486 max 222486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222486 Ave neighs/atom = 111.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.686441686694, Press = -4.18858835643388 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10455.726 -10455.726 -10526.774 -10526.774 274.96488 274.96488 28041.213 28041.213 -785.6928 -785.6928 34000 -10455.08 -10455.08 -10526.484 -10526.484 276.34221 276.34221 28030.185 28030.185 -142.46297 -142.46297 Loop time of 46.62 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.450 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 | 46.538 | 46.538 | 46.538 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 0.03 Output | 2.9455e-05 | 2.9455e-05 | 2.9455e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.13 Other | | 0.005272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222598 ave 222598 max 222598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222598 Ave neighs/atom = 111.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.709664421732, Press = 0.025258488137096 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10455.08 -10455.08 -10526.484 -10526.484 276.34221 276.34221 28030.185 28030.185 -142.46297 -142.46297 35000 -10457.818 -10457.818 -10527.625 -10527.625 270.16182 270.16182 28016.185 28016.185 399.24839 399.24839 Loop time of 46.6633 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.962 hours/ns, 21.430 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 | 46.581 | 46.581 | 46.581 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.03 Output | 2.8935e-05 | 2.8935e-05 | 2.8935e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.13 Other | | 0.005289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222602 ave 222602 max 222602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222602 Ave neighs/atom = 111.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.670728006635, Press = -2.78047610622656 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10457.818 -10457.818 -10527.625 -10527.625 270.16182 270.16182 28016.185 28016.185 399.24839 399.24839 36000 -10454.87 -10454.87 -10525.935 -10525.935 275.02777 275.02777 28035.017 28035.017 -350.34758 -350.34758 Loop time of 46.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.917 hours/ns, 21.506 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 | 46.418 | 46.418 | 46.418 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.03 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.13 Other | | 0.005254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222562 ave 222562 max 222562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222562 Ave neighs/atom = 111.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.659070971277, Press = -1.56717617065614 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10454.87 -10454.87 -10525.935 -10525.935 275.02777 275.02777 28035.017 28035.017 -350.34758 -350.34758 37000 -10458.211 -10458.211 -10529.579 -10529.579 276.20378 276.20378 28016.172 28016.172 217.92994 217.92994 Loop time of 46.5133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.920 hours/ns, 21.499 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 | 46.431 | 46.431 | 46.431 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.03 Output | 2.2272e-05 | 2.2272e-05 | 2.2272e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.13 Other | | 0.005261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222562 ave 222562 max 222562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222562 Ave neighs/atom = 111.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556711029016, Press = -2.17133935493383 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10458.211 -10458.211 -10529.579 -10529.579 276.20378 276.20378 28016.172 28016.172 217.92994 217.92994 38000 -10455.242 -10455.242 -10524.565 -10524.565 268.28722 268.28722 28055.861 28055.861 -1328.7191 -1328.7191 Loop time of 46.6336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.444 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.552 | 46.552 | 46.552 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 0.03 Output | 2.8965e-05 | 2.8965e-05 | 2.8965e-05 | 0.0 | 0.00 Modify | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.13 Other | | 0.005281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222730 ave 222730 max 222730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222730 Ave neighs/atom = 111.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566415627539, Press = -1.9444914639837 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10455.242 -10455.242 -10524.565 -10524.565 268.28722 268.28722 28055.861 28055.861 -1328.7191 -1328.7191 39000 -10455.768 -10455.768 -10526.569 -10526.569 274.00355 274.00355 27963.447 27963.447 3485.9413 3485.9413 Loop time of 46.613 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 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 | 46.531 | 46.531 | 46.531 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.03 Output | 2.8925e-05 | 2.8925e-05 | 2.8925e-05 | 0.0 | 0.00 Modify | 0.061698 | 0.061698 | 0.061698 | 0.0 | 0.13 Other | | 0.00531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222366 ave 222366 max 222366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222366 Ave neighs/atom = 111.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590850240446, Press = -0.999909800528123 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10455.768 -10455.768 -10526.569 -10526.569 274.00355 274.00355 27963.447 27963.447 3485.9413 3485.9413 40000 -10455.494 -10455.494 -10525.538 -10525.538 271.08018 271.08018 28059.907 28059.907 -1768.0201 -1768.0201 Loop time of 46.6577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.960 hours/ns, 21.433 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 | 46.576 | 46.576 | 46.576 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.03 Output | 2.9195e-05 | 2.9195e-05 | 2.9195e-05 | 0.0 | 0.00 Modify | 0.061645 | 0.061645 | 0.061645 | 0.0 | 0.13 Other | | 0.005283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222744 ave 222744 max 222744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222744 Ave neighs/atom = 111.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.587667520724, Press = -2.58437298133602 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10455.494 -10455.494 -10525.538 -10525.538 271.08018 271.08018 28059.907 28059.907 -1768.0201 -1768.0201 41000 -10457.717 -10457.717 -10526.798 -10526.798 267.35146 267.35146 28008.146 28008.146 966.9494 966.9494 Loop time of 46.7346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 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 | 46.653 | 46.653 | 46.653 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.03 Output | 2.2402e-05 | 2.2402e-05 | 2.2402e-05 | 0.0 | 0.00 Modify | 0.061594 | 0.061594 | 0.061594 | 0.0 | 0.13 Other | | 0.005275 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222508 ave 222508 max 222508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222508 Ave neighs/atom = 111.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515070358537, Press = -0.750369504990811 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 neigneighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10420.325 -10420.325 -10509.637 -10509.637 345.64664 345.64664 28070.32 28070.32 55.179045 55.179045 42000 -10423.68 -10423.68 -10511.213 -10511.213 338.76461 338.76461 28050.732 28050.732 843.79835 843.79835 Loop time of 47.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.830 ns/day, 13.113 hours/ns, 21.184 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 | 47.123 | 47.123 | 47.123 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 0.03 Output | 3.5507e-05 | 3.5507e-05 | 3.5507e-05 | 0.0 | 0.00 Modify | 0.062836 | 0.062836 | 0.062836 | 0.0 | 0.13 Other | | 0.005593 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221572 ave 221572 max 221572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221572 Ave neighs/atom = 110.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770885560838, Press = 0.0538683675820747 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10423.68 -10423.68 -10511.213 -10511.213 338.76461 338.76461 28050.732 28050.732 843.79835 843.79835 43000 -10422.216 -10422.216 -10507.642 -10507.642 330.6051 330.6051 28009.564 28009.564 3254.9265 3254.9265 Loop time of 47.1519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.832 ns/day, 13.098 hours/ns, 21.208 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 | 47.068 | 47.068 | 47.068 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 0.03 Output | 3.1188e-05 | 3.1188e-05 | 3.1188e-05 | 0.0 | 0.00 Modify | 0.062767 | 0.062767 | 0.062767 | 0.0 | 0.13 Other | | 0.005594 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221672 ave 221672 max 221672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221672 Ave neighs/atom = 110.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768168981877, Press = 0.623971530896848 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10422.216 -10422.216 -10507.642 -10507.642 330.6051 330.6051 28009.564 28009.564 3254.9265 3254.9265 44000 -10426.07 -10426.07 -10513.245 -10513.245 337.37291 337.37291 27974.409 27974.409 4654.3579 4654.3579 Loop time of 47.0478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.069 hours/ns, 21.255 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 | 46.964 | 46.964 | 46.964 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 0.03 Output | 2.8984e-05 | 2.8984e-05 | 2.8984e-05 | 0.0 | 0.00 Modify | 0.062779 | 0.062779 | 0.062779 | 0.0 | 0.13 Other | | 0.005577 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221478 ave 221478 max 221478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221478 Ave neighs/atom = 110.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739196980779, Press = -0.536665059478608 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10426.07 -10426.07 -10513.245 -10513.245 337.37291 337.37291 27974.409 27974.409 4654.3579 4654.3579 45000 -10418.959 -10418.959 -10507.519 -10507.519 342.737 342.737 28040.046 28040.046 1873.8904 1873.8904 Loop time of 47.264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.129 hours/ns, 21.158 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 | 47.181 | 47.181 | 47.181 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 0.03 Output | 2.3915e-05 | 2.3915e-05 | 2.3915e-05 | 0.0 | 0.00 Modify | 0.062711 | 0.062711 | 0.062711 | 0.0 | 0.13 Other | | 0.005561 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221960 ave 221960 max 221960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221960 Ave neighs/atom = 110.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.728521614313, Press = -1.24333131402967 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10418.959 -10418.959 -10507.519 -10507.519 342.737 342.737 28040.046 28040.046 1873.8904 1873.8904 46000 -10422.942 -10422.942 -10509.161 -10509.161 333.67542 333.67542 28046.509 28046.509 1271.0334 1271.0334 Loop time of 46.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.017 hours/ns, 21.339 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 | 46.779 | 46.779 | 46.779 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015071 | 0.015071 | 0.015071 | 0.0 | 0.03 Output | 3.204e-05 | 3.204e-05 | 3.204e-05 | 0.0 | 0.00 Modify | 0.062321 | 0.062321 | 0.062321 | 0.0 | 0.13 Other | | 0.005543 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221598 ave 221598 max 221598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221598 Ave neighs/atom = 110.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748593932456, Press = -1.74532998728215 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10422.942 -10422.942 -10509.161 -10509.161 333.67542 333.67542 28046.509 28046.509 1271.0334 1271.0334 47000 -10421.669 -10421.669 -10508.816 -10508.816 337.26528 337.26528 28070.701 28070.701 -127.87215 -127.87215 Loop time of 46.848 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.346 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 | 46.765 | 46.765 | 46.765 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 0.03 Output | 3.1499e-05 | 3.1499e-05 | 3.1499e-05 | 0.0 | 0.00 Modify | 0.062302 | 0.062302 | 0.062302 | 0.0 | 0.13 Other | | 0.005583 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221662 ave 221662 max 221662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221662 Ave neighs/atom = 110.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757184588197, Press = -1.92836794265584 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10421.669 -10421.669 -10508.816 -10508.816 337.26528 337.26528 28070.701 28070.701 -127.87215 -127.87215 48000 -10426.897 -10426.897 -10510.223 -10510.223 322.48279 322.48279 28076.726 28076.726 -638.26088 -638.26088 Loop time of 46.7974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 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 | 46.715 | 46.715 | 46.715 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.03 Output | 3.222e-05 | 3.222e-05 | 3.222e-05 | 0.0 | 0.00 Modify | 0.062073 | 0.062073 | 0.062073 | 0.0 | 0.13 Other | | 0.005543 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221504 ave 221504 max 221504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221504 Ave neighs/atom = 110.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715615355746, Press = -2.02143862597296 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10426.897 -10426.897 -10510.223 -10510.223 322.48279 322.48279 28076.726 28076.726 -638.26088 -638.26088 49000 -10424.231 -10424.231 -10509.624 -10509.624 330.48158 330.48158 28106.983 28106.983 -2170.8505 -2170.8505 Loop time of 46.7106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.975 hours/ns, 21.408 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 | 46.628 | 46.628 | 46.628 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 0.03 Output | 2.3354e-05 | 2.3354e-05 | 2.3354e-05 | 0.0 | 0.00 Modify | 0.062015 | 0.062015 | 0.062015 | 0.0 | 0.13 Other | | 0.005487 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221564 ave 221564 max 221564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221564 Ave neighs/atom = 110.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746033545117, Press = -2.08207243965199 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10424.231 -10424.231 -10509.624 -10509.624 330.48158 330.48158 28106.983 28106.983 -2170.8505 -2170.8505 50000 -10420.96 -10420.96 -10506.343 -10506.343 330.44238 330.44238 28145.451 28145.451 -3814.1056 -3814.1056 Loop time of 46.4823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.912 hours/ns, 21.514 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 | 46.4 | 46.4 | 46.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 0.03 Output | 3.2211e-05 | 3.2211e-05 | 3.2211e-05 | 0.0 | 0.00 Modify | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.13 Other | | 0.005531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221396 ave 221396 max 221396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221396 Ave neighs/atom = 110.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769961209024, Press = -1.77566404797086 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10420.96 -10420.96 -10506.343 -10506.343 330.44238 330.44238 28145.451 28145.451 -3814.1056 -3814.1056 51000 -10426.202 -10426.202 -10510.339 -10510.339 325.61672 325.61672 28094.413 28094.413 -1611.8291 -1611.8291 Loop time of 46.6283 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.952 hours/ns, 21.446 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 | 46.546 | 46.546 | 46.546 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 0.03 Output | 3.0707e-05 | 3.0707e-05 | 3.0707e-05 | 0.0 | 0.00 Modify | 0.062196 | 0.062196 | 0.062196 | 0.0 | 0.13 Other | | 0.005507 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221186 ave 221186 max 221186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221186 Ave neighs/atom = 110.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744465806804, Press = -0.547805001813252 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10426.202 -10426.202 -10510.339 -10510.339 325.61672 325.61672 28094.413 28094.413 -1611.8291 -1611.8291 52000 -10423.76 -10423.76 -10508.623 -10508.623 328.42993 328.42993 28084.65 28084.65 -883.94939 -883.94939 Loop time of 46.5834 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.940 hours/ns, 21.467 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 | 46.501 | 46.501 | 46.501 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 0.03 Output | 5.1386e-05 | 5.1386e-05 | 5.1386e-05 | 0.0 | 0.00 Modify | 0.062118 | 0.062118 | 0.062118 | 0.0 | 0.13 Other | | 0.00551 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221494 ave 221494 max 221494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221494 Ave neighs/atom = 110.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739813380726, Press = -0.234378000766636 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10423.76 -10423.76 -10508.623 -10508.623 328.42993 328.42993 28084.65 28084.65 -883.94939 -883.94939 53000 -10421.911 -10421.911 -10507.844 -10507.844 332.56809 332.56809 28083.222 28083.222 -713.94919 -713.94919 Loop time of 46.7085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.975 hours/ns, 21.409 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.626 | 46.626 | 46.626 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.03 Output | 2.9175e-05 | 2.9175e-05 | 2.9175e-05 | 0.0 | 0.00 Modify | 0.06202 | 0.06202 | 0.06202 | 0.0 | 0.13 Other | | 0.005526 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221416 ave 221416 max 221416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221416 Ave neighs/atom = 110.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696569094104, Press = 0.115933005781219 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10421.911 -10421.911 -10507.844 -10507.844 332.56809 332.56809 28083.222 28083.222 -713.94919 -713.94919 54000 -10425.299 -10425.299 -10509.553 -10509.553 326.07109 326.07109 28070.973 28070.973 -223.4021 -223.4021 Loop time of 46.7555 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.388 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 | 46.673 | 46.673 | 46.673 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 0.03 Output | 2.3955e-05 | 2.3955e-05 | 2.3955e-05 | 0.0 | 0.00 Modify | 0.062159 | 0.062159 | 0.062159 | 0.0 | 0.13 Other | | 0.005516 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221484 ave 221484 max 221484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221484 Ave neighs/atom = 110.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675098904246, Press = 0.773988246698843 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10425.299 -10425.299 -10509.553 -10509.553 326.07109 326.07109 28070.973 28070.973 -223.4021 -223.4021 55000 -10419.837 -10419.837 -10508.507 -10508.507 343.16331 343.16331 28042.892 28042.892 1568.7387 1568.7387 Loop time of 46.7173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.635 | 46.635 | 46.635 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 0.03 Output | 3.8032e-05 | 3.8032e-05 | 3.8032e-05 | 0.0 | 0.00 Modify | 0.062132 | 0.062132 | 0.062132 | 0.0 | 0.13 Other | | 0.005543 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221572 ave 221572 max 221572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221572 Ave neighs/atom = 110.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657146526102, Press = 2.10598358276826 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10419.837 -10419.837 -10508.507 -10508.507 343.16331 343.16331 28042.892 28042.892 1568.7387 1568.7387 56000 -10424.085 -10424.085 -10509.921 -10509.921 332.19355 332.19355 28035.517 28035.517 1743.8626 1743.8626 Loop time of 46.5111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 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 | 46.429 | 46.429 | 46.429 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.03 Output | 4.4042e-05 | 4.4042e-05 | 4.4042e-05 | 0.0 | 0.00 Modify | 0.062035 | 0.062035 | 0.062035 | 0.0 | 0.13 Other | | 0.005505 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221628 ave 221628 max 221628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221628 Ave neighs/atom = 110.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635509952531, Press = 0.512765489418611 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10424.085 -10424.085 -10509.921 -10509.921 332.19355 332.19355 28035.517 28035.517 1743.8626 1743.8626 57000 -10423.068 -10423.068 -10507.345 -10507.345 326.16443 326.16443 28048.104 28048.104 1278.1894 1278.1894 Loop time of 46.6216 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.449 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 | 46.539 | 46.539 | 46.539 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.03 Output | 3.1749e-05 | 3.1749e-05 | 3.1749e-05 | 0.0 | 0.00 Modify | 0.062131 | 0.062131 | 0.062131 | 0.0 | 0.13 Other | | 0.005514 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221624 ave 221624 max 221624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221624 Ave neighs/atom = 110.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.61662281064, Press = -0.343964348579362 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10423.068 -10423.068 -10507.345 -10507.345 326.16443 326.16443 28048.104 28048.104 1278.1894 1278.1894 58000 -10423.831 -10423.831 -10509.256 -10509.256 330.60408 330.60408 28051.651 28051.651 1025.3917 1025.3917 Loop time of 46.7226 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.403 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 | 46.64 | 46.64 | 46.64 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.03 Output | 2.3624e-05 | 2.3624e-05 | 2.3624e-05 | 0.0 | 0.00 Modify | 0.062169 | 0.062169 | 0.062169 | 0.0 | 0.13 Other | | 0.005494 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221634 ave 221634 max 221634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221634 Ave neighs/atom = 110.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.567717782573, Press = -0.630042687468818 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10423.831 -10423.831 -10509.256 -10509.256 330.60408 330.60408 28051.651 28051.651 1025.3917 1025.3917 59000 -10421.359 -10421.359 -10510.901 -10510.901 346.5355 346.5355 28053.382 28053.382 829.00504 829.00504 Loop time of 46.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.368 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.717 | 46.717 | 46.717 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.03 Output | 3.2621e-05 | 3.2621e-05 | 3.2621e-05 | 0.0 | 0.00 Modify | 0.062257 | 0.062257 | 0.062257 | 0.0 | 0.13 Other | | 0.005529 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221754 ave 221754 max 221754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221754 Ave neighs/atom = 110.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579508772589, Press = -0.89703603330093 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10421.359 -10421.359 -10510.901 -10510.901 346.5355 346.5355 28053.382 28053.382 829.00504 829.00504 60000 -10422.163 -10422.163 -10507.296 -10507.296 329.47178 329.47178 28049.579 28049.579 1284.0065 1284.0065 Loop time of 46.6699 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.964 hours/ns, 21.427 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.587 | 46.587 | 46.587 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.03 Output | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 | 0.0 | 0.00 Modify | 0.062332 | 0.062332 | 0.062332 | 0.0 | 0.13 Other | | 0.005535 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221752 ave 221752 max 221752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221752 Ave neighs/atom = 110.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.590639447734, Press = -1.5992896720235 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10422.163 -10422.163 -10507.296 -10507.296 329.47178 329.47178 28049.579 28049.579 1284.0065 1284.0065 61000 -10420.407 -10420.407 -10508.143 -10508.143 339.55047 339.55047 28073.463 28073.463 140.17967 140.17967 Loop time of 46.7313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.981 hours/ns, 21.399 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 | 46.648 | 46.648 | 46.648 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 0.03 Output | 3.1008e-05 | 3.1008e-05 | 3.1008e-05 | 0.0 | 0.00 Modify | 0.062233 | 0.062233 | 0.062233 | 0.0 | 0.13 Other | | 0.005561 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221608 ave 221608 max 221608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221608 Ave neighs/atom = 110.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670986860039, Press = -1.84925512279309 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10420.407 -10420.407 -10508.143 -10508.143 339.55047 339.55047 28073.463 28073.463 140.17967 140.17967 62000 -10423.767 -10423.767 -10509.688 -10509.688 332.52234 332.52234 28086.954 28086.954 -900.49201 -900.49201 Loop time of 46.7107 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.975 hours/ns, 21.408 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 | 46.628 | 46.628 | 46.628 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.03 Output | 2.8714e-05 | 2.8714e-05 | 2.8714e-05 | 0.0 | 0.00 Modify | 0.062127 | 0.062127 | 0.062127 | 0.0 | 0.13 Other | | 0.005529 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221644 ave 221644 max 221644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221644 Ave neighs/atom = 110.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.706180841481, Press = -1.33629346704206 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10423.767 -10423.767 -10509.688 -10509.688 332.52234 332.52234 28086.954 28086.954 -900.49201 -900.49201 63000 -10426.631 -10426.631 -10509.769 -10509.769 321.75367 321.75367 28085.465 28085.465 -933.77779 -933.77779 Loop time of 46.625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 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 | 46.542 | 46.542 | 46.542 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.03 Output | 2.3454e-05 | 2.3454e-05 | 2.3454e-05 | 0.0 | 0.00 Modify | 0.062218 | 0.062218 | 0.062218 | 0.0 | 0.13 Other | | 0.005512 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221644 ave 221644 max 221644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221644 Ave neighs/atom = 110.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735440387563, Press = -0.761649889454555 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10426.631 -10426.631 -10509.769 -10509.769 321.75367 321.75367 28085.465 28085.465 -933.77779 -933.77779 64000 -10422.197 -10422.197 -10507.479 -10507.479 330.05057 330.05057 28094.655 28094.655 -1158.7665 -1158.7665 Loop time of 46.6187 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.451 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 | 46.536 | 46.536 | 46.536 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 0.03 Output | 3.8943e-05 | 3.8943e-05 | 3.8943e-05 | 0.0 | 0.00 Modify | 0.062108 | 0.062108 | 0.062108 | 0.0 | 0.13 Other | | 0.005498 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221640 ave 221640 max 221640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221640 Ave neighs/atom = 110.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696261485446, Press = -0.675262941045883 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10422.197 -10422.197 -10507.479 -10507.479 330.05057 330.05057 28094.655 28094.655 -1158.7665 -1158.7665 65000 -10427.691 -10427.691 -10510.572 -10510.572 320.7552 320.7552 28119.668 28119.668 -2985.0695 -2985.0695 Loop time of 46.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 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 | 46.51 | 46.51 | 46.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 0.03 Output | 3.7681e-05 | 3.7681e-05 | 3.7681e-05 | 0.0 | 0.00 Modify | 0.062178 | 0.062178 | 0.062178 | 0.0 | 0.13 Other | | 0.005503 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221326 ave 221326 max 221326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221326 Ave neighs/atom = 110.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676169294518, Press = -0.457449429336025 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10427.691 -10427.691 -10510.572 -10510.572 320.7552 320.7552 28119.668 28119.668 -2985.0695 -2985.0695 66000 -10421.879 -10421.879 -10507.872 -10507.872 332.80299 332.80299 28130.468 28130.468 -3016.0366 -3016.0366 Loop time of 46.6524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.959 hours/ns, 21.435 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 | 46.57 | 46.57 | 46.57 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.03 Output | 3.7901e-05 | 3.7901e-05 | 3.7901e-05 | 0.0 | 0.00 Modify | 0.062014 | 0.062014 | 0.062014 | 0.0 | 0.13 Other | | 0.005455 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221468 ave 221468 max 221468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221468 Ave neighs/atom = 110.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671726810078, Press = 0.354500381079697 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10421.879 -10421.879 -10507.872 -10507.872 332.80299 332.80299 28130.468 28130.468 -3016.0366 -3016.0366 67000 -10424.547 -10424.547 -10510.086 -10510.086 331.04545 331.04545 28089.277 28089.277 -1110.6659 -1110.6659 Loop time of 46.6653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 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 | 46.583 | 46.583 | 46.583 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.03 Output | 3.1409e-05 | 3.1409e-05 | 3.1409e-05 | 0.0 | 0.00 Modify | 0.062059 | 0.062059 | 0.062059 | 0.0 | 0.13 Other | | 0.005474 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221326 ave 221326 max 221326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221326 Ave neighs/atom = 110.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657397711717, Press = 0.319355768471174 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10424.547 -10424.547 -10510.086 -10510.086 331.04545 331.04545 28089.277 28089.277 -1110.6659 -1110.6659 68000 -10426.097 -10426.097 -10510.827 -10510.827 327.91137 327.91137 28069.559 28069.559 -118.365 -118.365 Loop time of 46.61 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.455 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 | 46.527 | 46.527 | 46.527 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.03 Output | 3.9985e-05 | 3.9985e-05 | 3.9985e-05 | 0.0 | 0.00 Modify | 0.06202 | 0.06202 | 0.06202 | 0.0 | 0.13 Other | | 0.005493 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221602 ave 221602 max 221602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221602 Ave neighs/atom = 110.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675225466186, Press = 0.357504948463524 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10426.097 -10426.097 -10510.827 -10510.827 327.91137 327.91137 28069.559 28069.559 -118.365 -118.365 69000 -10422.897 -10422.897 -10505.907 -10505.907 321.25505 321.25505 28059.87 28059.87 846.7557 846.7557 Loop time of 46.6865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.419 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 | 46.604 | 46.604 | 46.604 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.03 Output | 3.6589e-05 | 3.6589e-05 | 3.6589e-05 | 0.0 | 0.00 Modify | 0.062066 | 0.062066 | 0.062066 | 0.0 | 0.13 Other | | 0.005484 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221572 ave 221572 max 221572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221572 Ave neighs/atom = 110.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638994130978, Press = 0.385053851161079 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10422.897 -10422.897 -10505.907 -10505.907 321.25505 321.25505 28059.87 28059.87 846.7557 846.7557 70000 -10422.811 -10422.811 -10509.177 -10509.177 334.24529 334.24529 28041.605 28041.605 1631.2849 1631.2849 Loop time of 46.5743 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.937 hours/ns, 21.471 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 | 46.492 | 46.492 | 46.492 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.03 Output | 3.7952e-05 | 3.7952e-05 | 3.7952e-05 | 0.0 | 0.00 Modify | 0.061929 | 0.061929 | 0.061929 | 0.0 | 0.13 Other | | 0.005466 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221272 ave 221272 max 221272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221272 Ave neighs/atom = 110.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629724674429, Press = 0.475068223230491 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10422.811 -10422.811 -10509.177 -10509.177 334.24529 334.24529 28041.605 28041.605 1631.2849 1631.2849 71000 -10423.7 -10423.7 -10508.478 -10508.478 328.09869 328.09869 27982.006 27982.006 4842.3839 4842.3839 Loop time of 46.5277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.924 hours/ns, 21.493 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 | 46.445 | 46.445 | 46.445 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.03 Output | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 | 0.0 | 0.00 Modify | 0.061976 | 0.061976 | 0.061976 | 0.0 | 0.13 Other | | 0.005521 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221596 ave 221596 max 221596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221596 Ave neighs/atom = 110.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.595780838537, Press = 0.445877255924707 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10423.7 -10423.7 -10508.478 -10508.478 328.09869 328.09869 27982.006 27982.006 4842.3839 4842.3839 72000 -10420.935 -10420.935 -10509.048 -10509.048 341.0096 341.0096 28024.235 28024.235 2532.9958 2532.9958 Loop time of 46.6106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.454 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 | 46.528 | 46.528 | 46.528 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 0.03 Output | 4.0336e-05 | 4.0336e-05 | 4.0336e-05 | 0.0 | 0.00 Modify | 0.062022 | 0.062022 | 0.062022 | 0.0 | 0.13 Other | | 0.005595 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221908 ave 221908 max 221908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221908 Ave neighs/atom = 110.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.607980216537, Press = -0.324210093663536 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10420.935 -10420.935 -10509.048 -10509.048 341.0096 341.0096 28024.235 28024.235 2532.9958 2532.9958 73000 -10424.952 -10424.952 -10508.507 -10508.507 323.36888 323.36888 28041.264 28041.264 1587.8482 1587.8482 Loop time of 46.467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.908 hours/ns, 21.521 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 | 46.384 | 46.384 | 46.384 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.03 Output | 4.0846e-05 | 4.0846e-05 | 4.0846e-05 | 0.0 | 0.00 Modify | 0.062095 | 0.062095 | 0.062095 | 0.0 | 0.13 Other | | 0.005568 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221756 ave 221756 max 221756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221756 Ave neighs/atom = 110.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.587660387186, Press = -0.31023468743274 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10424.952 -10424.952 -10508.507 -10508.507 323.36888 323.36888 28041.264 28041.264 1587.8482 1587.8482 74000 -10424.307 -10424.307 -10510.15 -10510.15 332.22287 332.22287 28044.902 28044.902 1333.0185 1333.0185 Loop time of 46.5119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 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 | 46.429 | 46.429 | 46.429 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.03 Output | 3.8692e-05 | 3.8692e-05 | 3.8692e-05 | 0.0 | 0.00 Modify | 0.062093 | 0.062093 | 0.062093 | 0.0 | 0.13 Other | | 0.005575 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221608 ave 221608 max 221608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221608 Ave neighs/atom = 110.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.603431074959, Press = -0.566116164416751 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10424.307 -10424.307 -10510.15 -10510.15 332.22287 332.22287 28044.902 28044.902 1333.0185 1333.0185 75000 -10425.092 -10425.092 -10509.17 -10509.17 325.38933 325.38933 28044.449 28044.449 1258.2976 1258.2976 Loop time of 46.5377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.927 hours/ns, 21.488 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 | 46.455 | 46.455 | 46.455 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 0.03 Output | 3.722e-05 | 3.722e-05 | 3.722e-05 | 0.0 | 0.00 Modify | 0.062061 | 0.062061 | 0.062061 | 0.0 | 0.13 Other | | 0.005451 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221770 ave 221770 max 221770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221770 Ave neighs/atom = 110.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.603396156827, Press = -0.933046356927793 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10425.092 -10425.092 -10509.17 -10509.17 325.38933 325.38933 28044.449 28044.449 1258.2976 1258.2976 76000 -10417.059 -10417.059 -10506.526 -10506.526 346.24654 346.24654 28069.989 28069.989 335.61328 335.61328 Loop time of 46.6501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.958 hours/ns, 21.436 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 | 46.568 | 46.568 | 46.568 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.13 Other | | 0.005465 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221624 ave 221624 max 221624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221624 Ave neighs/atom = 110.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.645258570964, Press = -1.9368484404635 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10417.059 -10417.059 -10506.526 -10506.526 346.24654 346.24654 28069.989 28069.989 335.61328 335.61328 77000 -10422.368 -10422.368 -10507.679 -10507.679 330.16484 330.16484 28088.926 28088.926 -973.57226 -973.57226 Loop time of 46.6291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.953 hours/ns, 21.446 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 | 46.547 | 46.547 | 46.547 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.03 Output | 3.9525e-05 | 3.9525e-05 | 3.9525e-05 | 0.0 | 0.00 Modify | 0.061977 | 0.061977 | 0.061977 | 0.0 | 0.13 Other | | 0.005485 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221482 ave 221482 max 221482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221482 Ave neighs/atom = 110.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.668411986224, Press = -1.16672617092648 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10422.368 -10422.368 -10507.679 -10507.679 330.16484 330.16484 28088.926 28088.926 -973.57226 -973.57226 78000 -10427.485 -10427.485 -10511.62 -10511.62 325.6094 325.6094 28089.777 28089.777 -1492.0738 -1492.0738 Loop time of 46.5791 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.939 hours/ns, 21.469 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 | 46.497 | 46.497 | 46.497 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.03 Output | 3.5927e-05 | 3.5927e-05 | 3.5927e-05 | 0.0 | 0.00 Modify | 0.061994 | 0.061994 | 0.061994 | 0.0 | 0.13 Other | | 0.005417 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221316 ave 221316 max 221316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221316 Ave neighs/atom = 110.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.663693759698, Press = -0.636319091288441 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10427.485 -10427.485 -10511.62 -10511.62 325.6094 325.6094 28089.777 28089.777 -1492.0738 -1492.0738 79000 -10422.301 -10422.301 -10508.319 -10508.319 332.89884 332.89884 28108.679 28108.679 -1911.7688 -1911.7688 Loop time of 46.5647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.935 hours/ns, 21.476 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 | 46.482 | 46.482 | 46.482 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.03 Output | 3.6319e-05 | 3.6319e-05 | 3.6319e-05 | 0.0 | 0.00 Modify | 0.061957 | 0.061957 | 0.061957 | 0.0 | 0.13 Other | | 0.005488 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221528 ave 221528 max 221528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221528 Ave neighs/atom = 110.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.650016278326, Press = -0.32868132791448 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10422.301 -10422.301 -10508.319 -10508.319 332.89884 332.89884 28108.679 28108.679 -1911.7688 -1911.7688 80000 -10427.102 -10427.102 -10511.808 -10511.808 327.82108 327.82108 28104.936 28104.936 -2135.217 -2135.217 Loop time of 46.6155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.949 hours/ns, 21.452 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 | 46.533 | 46.533 | 46.533 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.03 Output | 3.0888e-05 | 3.0888e-05 | 3.0888e-05 | 0.0 | 0.00 Modify | 0.062032 | 0.062032 | 0.062032 | 0.0 | 0.13 Other | | 0.005449 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221504 ave 221504 max 221504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221504 Ave neighs/atom = 110.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616707848388, Press = -0.0323988008403276 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10427.102 -10427.102 -10511.808 -10511.808 327.82108 327.82108 28104.936 28104.936 -2135.217 -2135.217 81000 -10421.423 -10421.423 -10509.544 -10509.544 341.03667 341.03667 28111.039 28111.039 -2078.1428 -2078.1428 Loop time of 46.5963 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.943 hours/ns, 21.461 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 | 46.514 | 46.514 | 46.514 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.03 Output | 3.9595e-05 | 3.9595e-05 | 3.9595e-05 | 0.0 | 0.00 Modify | 0.061912 | 0.061912 | 0.061912 | 0.0 | 0.13 Other | | 0.005471 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221552 ave 221552 max 221552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221552 Ave neighs/atom = 110.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.611132898317, Press = 0.386094982788752 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10421.423 -10421.423 -10509.544 -10509.544 341.03667 341.03667 28111.039 28111.039 -2078.1428 -2078.1428 82000 -10426.628 -10426.628 -10509.501 -10509.501 320.72801 320.72801 28090.122 28090.122 -1174.3223 -1174.3223 Loop time of 46.735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 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 | 46.652 | 46.652 | 46.652 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.03 Output | 3.6448e-05 | 3.6448e-05 | 3.6448e-05 | 0.0 | 0.00 Modify | 0.062163 | 0.062163 | 0.062163 | 0.0 | 0.13 Other | | 0.005543 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221444 ave 221444 max 221444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221444 Ave neighs/atom = 110.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.595576104206, Press = 0.913013029308541 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10426.628 -10426.628 -10509.501 -10509.501 320.72801 320.72801 28090.122 28090.122 -1174.3223 -1174.3223 83000 -10421.11 -10421.11 -10507.613 -10507.613 334.77283 334.77283 28070.126 28070.126 271.39061 271.39061 Loop time of 46.77 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 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 | 46.687 | 46.687 | 46.687 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.03 Output | 3.719e-05 | 3.719e-05 | 3.719e-05 | 0.0 | 0.00 Modify | 0.062031 | 0.062031 | 0.062031 | 0.0 | 0.13 Other | | 0.005421 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221448 ave 221448 max 221448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221448 Ave neighs/atom = 110.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.602175809965, Press = 1.01908894596152 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10421.11 -10421.11 -10507.613 -10507.613 334.77283 334.77283 28070.126 28070.126 271.39061 271.39061 84000 -10423.02 -10423.02 -10510.448 -10510.448 338.35448 338.35448 28057.972 28057.972 613.25601 613.25601 Loop time of 46.7656 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.383 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 | 46.683 | 46.683 | 46.683 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015041 | 0.015041 | 0.015041 | 0.0 | 0.03 Output | 3.5246e-05 | 3.5246e-05 | 3.5246e-05 | 0.0 | 0.00 Modify | 0.061997 | 0.061997 | 0.061997 | 0.0 | 0.13 Other | | 0.005458 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221482 ave 221482 max 221482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221482 Ave neighs/atom = 110.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.606238732606, Press = 0.330122098102961 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10423.02 -10423.02 -10510.448 -10510.448 338.35448 338.35448 28057.972 28057.972 613.25601 613.25601 85000 -10421.498 -10421.498 -10507.388 -10507.388 332.40174 332.40174 28052.3 28052.3 1076.3536 1076.3536 Loop time of 46.6358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.443 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 | 46.553 | 46.553 | 46.553 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 0.03 Output | 3.175e-05 | 3.175e-05 | 3.175e-05 | 0.0 | 0.00 Modify | 0.062019 | 0.062019 | 0.062019 | 0.0 | 0.13 Other | | 0.005433 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221704 ave 221704 max 221704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221704 Ave neighs/atom = 110.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.601730081868, Press = 0.139066071944377 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10421.498 -10421.498 -10507.388 -10507.388 332.40174 332.40174 28052.3 28052.3 1076.3536 1076.3536 86000 -10421.965 -10421.965 -10508.418 -10508.418 334.58202 334.58202 28056.297 28056.297 804.44577 804.44577 Loop time of 46.6768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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 | 46.594 | 46.594 | 46.594 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 0.03 Output | 3.9143e-05 | 3.9143e-05 | 3.9143e-05 | 0.0 | 0.00 Modify | 0.061861 | 0.061861 | 0.061861 | 0.0 | 0.13 Other | | 0.005449 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221528 ave 221528 max 221528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221528 Ave neighs/atom = 110.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.650655425065, Press = -0.132774587909138 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10421.965 -10421.965 -10508.418 -10508.418 334.58202 334.58202 28056.297 28056.297 804.44577 804.44577 87000 -10422.813 -10422.813 -10509.51 -10509.51 335.52596 335.52596 28054.185 28054.185 931.20773 931.20773 Loop time of 46.6329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.444 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.55 | 46.55 | 46.55 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 0.03 Output | 3.8592e-05 | 3.8592e-05 | 3.8592e-05 | 0.0 | 0.00 Modify | 0.062108 | 0.062108 | 0.062108 | 0.0 | 0.13 Other | | 0.00553 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221580 ave 221580 max 221580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221580 Ave neighs/atom = 110.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675075706281, Press = -0.544446228303646 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10422.813 -10422.813 -10509.51 -10509.51 335.52596 335.52596 28054.185 28054.185 931.20773 931.20773 88000 -10423.87 -10423.87 -10510.676 -10510.676 335.94523 335.94523 28062.553 28062.553 315.45567 315.45567 Loop time of 46.6767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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 | 46.594 | 46.594 | 46.594 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.03 Output | 3.5266e-05 | 3.5266e-05 | 3.5266e-05 | 0.0 | 0.00 Modify | 0.062028 | 0.062028 | 0.062028 | 0.0 | 0.13 Other | | 0.00548 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221718 ave 221718 max 221718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221718 Ave neighs/atom = 110.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713678533424, Press = -1.2755877289513 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10423.87 -10423.87 -10510.676 -10510.676 335.94523 335.94523 28062.553 28062.553 315.45567 315.45567 89000 -10423.486 -10423.486 -10510.583 -10510.583 337.07298 337.07298 28088.461 28088.461 -1021.648 -1021.648 Loop time of 46.7107 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.975 hours/ns, 21.408 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 | 46.628 | 46.628 | 46.628 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.03 Output | 3.0056e-05 | 3.0056e-05 | 3.0056e-05 | 0.0 | 0.00 Modify | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.13 Other | | 0.005481 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221612 ave 221612 max 221612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221612 Ave neighs/atom = 110.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742100613846, Press = -0.900879822372106 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10423.486 -10423.486 -10510.583 -10510.583 337.07298 337.07298 28088.461 28088.461 -1021.648 -1021.648 90000 -10419.753 -10419.753 -10506.266 -10506.266 334.8146 334.8146 28097.625 28097.625 -1195.1821 -1195.1821 Loop time of 46.6229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.449 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 | 46.54 | 46.54 | 46.54 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 0.03 Output | 9.8657e-05 | 9.8657e-05 | 9.8657e-05 | 0.0 | 0.00 Modify | 0.061852 | 0.061852 | 0.061852 | 0.0 | 0.13 Other | | 0.005443 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221580 ave 221580 max 221580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221580 Ave neighs/atom = 110.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780058253351, Press = -0.504611503057788 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10419.753 -10419.753 -10506.266 -10506.266 334.8146 334.8146 28097.625 28097.625 -1195.1821 -1195.1821 91000 -10421.074 -10421.074 -10507.835 -10507.835 335.77499 335.77499 28095.243 28095.243 -1089.3948 -1089.3948 Loop time of 46.6108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.454 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 | 46.528 | 46.528 | 46.528 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 0.03 Output | 3.6799e-05 | 3.6799e-05 | 3.6799e-05 | 0.0 | 0.00 Modify | 0.061931 | 0.061931 | 0.061931 | 0.0 | 0.13 Other | | 0.005532 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221360 ave 221360 max 221360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221360 Ave neighs/atom = 110.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789189798669, Press = -0.167900835527608 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10421.074 -10421.074 -10507.835 -10507.835 335.77499 335.77499 28095.243 28095.243 -1089.3948 -1089.3948 92000 -10421.508 -10421.508 -10508.076 -10508.076 335.02574 335.02574 28088.927 28088.927 -732.03298 -732.03298 Loop time of 46.6244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 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 | 46.542 | 46.542 | 46.542 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.03 Output | 3.6849e-05 | 3.6849e-05 | 3.6849e-05 | 0.0 | 0.00 Modify | 0.061994 | 0.061994 | 0.061994 | 0.0 | 0.13 Other | | 0.00545 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221484 ave 221484 max 221484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221484 Ave neighs/atom = 110.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779384850954, Press = -0.137861545067763 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10421.508 -10421.508 -10508.076 -10508.076 335.02574 335.02574 28088.927 28088.927 -732.03298 -732.03298 93000 -10425.973 -10425.973 -10510.556 -10510.556 327.34639 327.34639 28113.359 28113.359 -2597.0891 -2597.0891 Loop time of 46.6296 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.953 hours/ns, 21.446 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 | 46.547 | 46.547 | 46.547 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 0.03 Output | 3.4515e-05 | 3.4515e-05 | 3.4515e-05 | 0.0 | 0.00 Modify | 0.062109 | 0.062109 | 0.062109 | 0.0 | 0.13 Other | | 0.005553 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221454 ave 221454 max 221454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221454 Ave neighs/atom = 110.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761337169353, Press = -0.119589233705937 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10425.973 -10425.973 -10510.556 -10510.556 327.34639 327.34639 28113.359 28113.359 -2597.0891 -2597.0891 94000 -10420.955 -10420.955 -10507.582 -10507.582 335.25291 335.25291 28133.469 28133.469 -3384.2025 -3384.2025 Loop time of 46.6244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 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 | 46.542 | 46.542 | 46.542 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.03 Output | 3.0618e-05 | 3.0618e-05 | 3.0618e-05 | 0.0 | 0.00 Modify | 0.061918 | 0.061918 | 0.061918 | 0.0 | 0.13 Other | | 0.005519 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221362 ave 221362 max 221362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221362 Ave neighs/atom = 110.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761387255139, Press = 0.299253568148536 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10420.955 -10420.955 -10507.582 -10507.582 335.25291 335.25291 28133.469 28133.469 -3384.2025 -3384.2025 95000 -10423.898 -10423.898 -10507.073 -10507.073 321.89632 321.89632 28094.08 28094.08 -1249.3194 -1249.3194 Loop time of 46.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.976 hours/ns, 21.407 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 | 46.631 | 46.631 | 46.631 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 0.03 Output | 3.8833e-05 | 3.8833e-05 | 3.8833e-05 | 0.0 | 0.00 Modify | 0.062061 | 0.062061 | 0.062061 | 0.0 | 0.13 Other | | 0.005507 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221154 ave 221154 max 221154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221154 Ave neighs/atom = 110.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764200615409, Press = 0.469584760093435 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10423.898 -10423.898 -10507.073 -10507.073 321.89632 321.89632 28094.08 28094.08 -1249.3194 -1249.3194 96000 -10421.558 -10421.558 -10509.302 -10509.302 339.57686 339.57686 28075.977 28075.977 -502.92639 -502.92639 Loop time of 46.759 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.677 | 46.677 | 46.677 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 0.03 Output | 3.6138e-05 | 3.6138e-05 | 3.6138e-05 | 0.0 | 0.00 Modify | 0.061971 | 0.061971 | 0.061971 | 0.0 | 0.13 Other | | 0.005429 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221192 ave 221192 max 221192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221192 Ave neighs/atom = 110.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763203394077, Press = 0.361830722982363 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10421.558 -10421.558 -10509.302 -10509.302 339.57686 339.57686 28075.977 28075.977 -502.92639 -502.92639 97000 -10426.206 -10426.206 -10509.603 -10509.603 322.75367 322.75367 28058.176 28058.176 609.26538 609.26538 Loop time of 46.7459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.985 hours/ns, 21.392 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.663 | 46.663 | 46.663 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.03 Output | 3.8162e-05 | 3.8162e-05 | 3.8162e-05 | 0.0 | 0.00 Modify | 0.061951 | 0.061951 | 0.061951 | 0.0 | 0.13 Other | | 0.005528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221478 ave 221478 max 221478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221478 Ave neighs/atom = 110.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763807026192, Press = 0.414475300960339 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10426.206 -10426.206 -10509.603 -10509.603 322.75367 322.75367 28058.176 28058.176 609.26538 609.26538 98000 -10424.592 -10424.592 -10511.056 -10511.056 334.62449 334.62449 28043.751 28043.751 1235.1259 1235.1259 Loop time of 46.6435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.957 hours/ns, 21.439 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 | 46.561 | 46.561 | 46.561 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.03 Output | 3.165e-05 | 3.165e-05 | 3.165e-05 | 0.0 | 0.00 Modify | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.13 Other | | 0.005451 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221366 ave 221366 max 221366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221366 Ave neighs/atom = 110.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769340174902, Press = 0.399636255100085 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10424.592 -10424.592 -10511.056 -10511.056 334.62449 334.62449 28043.751 28043.751 1235.1259 1235.1259 99000 -10421.601 -10421.601 -10510.59 -10510.59 344.39675 344.39675 28032.812 28032.812 1959.9731 1959.9731 Loop time of 46.6699 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.964 hours/ns, 21.427 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 | 46.587 | 46.587 | 46.587 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.03 Output | 3.8512e-05 | 3.8512e-05 | 3.8512e-05 | 0.0 | 0.00 Modify | 0.062032 | 0.062032 | 0.062032 | 0.0 | 0.13 Other | | 0.005471 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221668 ave 221668 max 221668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221668 Ave neighs/atom = 110.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751747430212, Press = 0.315364019371198 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10421.601 -10421.601 -10510.59 -10510.59 344.39675 344.39675 28032.812 28032.812 1959.9731 1959.9731 100000 -10423.594 -10423.594 -10509.809 -10509.809 333.66323 333.66323 27950.868 27950.868 6477.683 6477.683 Loop time of 46.6787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.423 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 | 46.596 | 46.596 | 46.596 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.03 Output | 3.729e-05 | 3.729e-05 | 3.729e-05 | 0.0 | 0.00 Modify | 0.061937 | 0.061937 | 0.061937 | 0.0 | 0.13 Other | | 0.005514 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221666 ave 221666 max 221666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221666 Ave neighs/atom = 110.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760667266863, Press = 0.253457798418313 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10423.594 -10423.594 -10509.809 -10509.809 333.66323 333.66323 27950.868 27950.868 6477.683 6477.683 101000 -10420.475 -10420.475 -10506.578 -10506.578 333.22922 333.22922 28028.492 28028.492 2404.64 2404.64 Loop time of 46.6587 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 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 | 46.576 | 46.576 | 46.576 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 0.03 Output | 3.7189e-05 | 3.7189e-05 | 3.7189e-05 | 0.0 | 0.00 Modify | 0.061879 | 0.061879 | 0.061879 | 0.0 | 0.13 Other | | 0.005458 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221940 ave 221940 max 221940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221940 Ave neighs/atom = 110.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782266271729, Press = -0.227226730654673 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10420.475 -10420.475 -10506.578 -10506.578 333.22922 333.22922 28028.492 28028.492 2404.64 2404.64 102000 -10423.994 -10423.994 -10511.071 -10511.071 336.99865 336.99865 28047.947 28047.947 1028.1898 1028.1898 Loop time of 46.7261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.401 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 | 46.644 | 46.644 | 46.644 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.03 Output | 3.4585e-05 | 3.4585e-05 | 3.4585e-05 | 0.0 | 0.00 Modify | 0.061928 | 0.061928 | 0.061928 | 0.0 | 0.13 Other | | 0.005409 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221480 ave 221480 max 221480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221480 Ave neighs/atom = 110.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788853093892, Press = -0.271909363412994 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10423.994 -10423.994 -10511.071 -10511.071 336.99865 336.99865 28047.947 28047.947 1028.1898 1028.1898 103000 -10420.583 -10420.583 -10505.183 -10505.183 327.4103 327.4103 28061.465 28061.465 810.65105 810.65105 Loop time of 46.6727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.426 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 | 46.59 | 46.59 | 46.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 0.03 Output | 3.1339e-05 | 3.1339e-05 | 3.1339e-05 | 0.0 | 0.00 Modify | 0.062077 | 0.062077 | 0.062077 | 0.0 | 0.13 Other | | 0.005499 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221668 ave 221668 max 221668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221668 Ave neighs/atom = 110.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803625846723, Press = -0.239338438970352 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10420.583 -10420.583 -10505.183 -10505.183 327.4103 327.4103 28061.465 28061.465 810.65105 810.65105 104000 -10420.684 -10420.684 -10507.886 -10507.886 337.48154 337.48154 28080.102 28080.102 -298.74836 -298.74836 Loop time of 46.6499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.958 hours/ns, 21.436 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 | 46.567 | 46.567 | 46.567 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.03 Output | 3.9173e-05 | 3.9173e-05 | 3.9173e-05 | 0.0 | 0.00 Modify | 0.062055 | 0.062055 | 0.062055 | 0.0 | 0.13 Other | | 0.00549 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221178 ave 221178 max 221178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221178 Ave neighs/atom = 110.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803236359022, Press = -0.282388606528407 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10420.684 -10420.684 -10507.886 -10507.886 337.48154 337.48154 28080.102 28080.102 -298.74836 -298.74836 105000 -10421.25 -10421.25 -10507.034 -10507.034 331.99477 331.99477 28109.345 28109.345 -1856.4707 -1856.4707 Loop time of 46.7301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.981 hours/ns, 21.399 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 | 46.647 | 46.647 | 46.647 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.03 Output | 3.6639e-05 | 3.6639e-05 | 3.6639e-05 | 0.0 | 0.00 Modify | 0.062122 | 0.062122 | 0.062122 | 0.0 | 0.13 Other | | 0.005436 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221400 ave 221400 max 221400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221400 Ave neighs/atom = 110.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806429208003, Press = -0.583252449556795 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10421.25 -10421.25 -10507.034 -10507.034 331.99477 331.99477 28109.345 28109.345 -1856.4707 -1856.4707 106000 -10424.597 -10424.597 -10508.862 -10508.862 326.11414 326.11414 28123.513 28123.513 -2804.0812 -2804.0812 Loop time of 46.7024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.973 hours/ns, 21.412 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 | 46.62 | 46.62 | 46.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 0.03 Output | 3.765e-05 | 3.765e-05 | 3.765e-05 | 0.0 | 0.00 Modify | 0.061891 | 0.061891 | 0.061891 | 0.0 | 0.13 Other | | 0.005412 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221234 ave 221234 max 221234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221234 Ave neighs/atom = 110.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792169694492, Press = -0.385863857803904 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10424.597 -10424.597 -10508.862 -10508.862 326.11414 326.11414 28123.513 28123.513 -2804.0812 -2804.0812 107000 -10422.546 -10422.546 -10508.927 -10508.927 334.3004 334.3004 28111.87 28111.87 -2205.3198 -2205.3198 Loop time of 46.7294 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.400 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 | 46.647 | 46.647 | 46.647 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.062018 | 0.062018 | 0.062018 | 0.0 | 0.13 Other | | 0.005409 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221262 ave 221262 max 221262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221262 Ave neighs/atom = 110.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802158780281, Press = 0.0366502075970626 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10422.546 -10422.546 -10508.927 -10508.927 334.3004 334.3004 28111.87 28111.87 -2205.3198 -2205.3198 108000 -10422.352 -10422.352 -10509.564 -10509.564 337.52037 337.52037 28095.063 28095.063 -1263.4474 -1263.4474 Loop time of 46.8651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.018 hours/ns, 21.338 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.782 | 46.782 | 46.782 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 0.03 Output | 3.685e-05 | 3.685e-05 | 3.685e-05 | 0.0 | 0.00 Modify | 0.062533 | 0.062533 | 0.062533 | 0.0 | 0.13 Other | | 0.005547 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221332 ave 221332 max 221332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221332 Ave neighs/atom = 110.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782246953944, Press = 0.217327078973481 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10422.352 -10422.352 -10509.564 -10509.564 337.52037 337.52037 28095.063 28095.063 -1263.4474 -1263.4474 109000 -10423.138 -10423.138 -10508.236 -10508.236 329.33791 329.33791 28078.467 28078.467 -409.13629 -409.13629 Loop time of 47.2665 on 1 procs for 1000 steps with 2000 atoms Performance: 1.828 ns/day, 13.130 hours/ns, 21.157 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 | 47.183 | 47.183 | 47.183 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 0.03 Output | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 | 0.0 | 0.00 Modify | 0.062604 | 0.062604 | 0.062604 | 0.0 | 0.13 Other | | 0.005506 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221532 ave 221532 max 221532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221532 Ave neighs/atom = 110.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78410386826, Press = 0.431374109247905 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10423.138 -10423.138 -10508.236 -10508.236 329.33791 329.33791 28078.467 28078.467 -409.13629 -409.13629 110000 -10422.458 -10422.458 -10507.483 -10507.483 329.05452 329.05452 28064.745 28064.745 169.31269 169.31269 Loop time of 47.0821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.835 ns/day, 13.078 hours/ns, 21.239 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 | 46.999 | 46.999 | 46.999 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 0.03 Output | 3.5687e-05 | 3.5687e-05 | 3.5687e-05 | 0.0 | 0.00 Modify | 0.062492 | 0.062492 | 0.062492 | 0.0 | 0.13 Other | | 0.00548 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221422 ave 221422 max 221422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221422 Ave neighs/atom = 110.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804028038819, Press = 1.14903027685266 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10422.458 -10422.458 -10507.483 -10507.483 329.05452 329.05452 28064.745 28064.745 169.31269 169.31269 111000 -10421.066 -10421.066 -10507.682 -10507.682 335.21354 335.21354 28036.738 28036.738 1969.6545 1969.6545 Loop time of 47.3449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.825 ns/day, 13.151 hours/ns, 21.122 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 | 47.261 | 47.261 | 47.261 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 0.03 Output | 3.5667e-05 | 3.5667e-05 | 3.5667e-05 | 0.0 | 0.00 Modify | 0.062625 | 0.062625 | 0.062625 | 0.0 | 0.13 Other | | 0.00548 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221452 ave 221452 max 221452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221452 Ave neighs/atom = 110.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832643662769, Press = 1.01788231745479 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10421.066 -10421.066 -10507.682 -10507.682 335.21354 335.21354 28036.738 28036.738 1969.6545 1969.6545 112000 -10424.049 -10424.049 -10510.575 -10510.575 334.86233 334.86233 28044.991 28044.991 1174.2524 1174.2524 Loop time of 47.1867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.831 ns/day, 13.107 hours/ns, 21.192 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 | 47.103 | 47.103 | 47.103 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0152 | 0.0152 | 0.0152 | 0.0 | 0.03 Output | 3.0938e-05 | 3.0938e-05 | 3.0938e-05 | 0.0 | 0.00 Modify | 0.062766 | 0.062766 | 0.062766 | 0.0 | 0.13 Other | | 0.005531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221534 ave 221534 max 221534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221534 Ave neighs/atom = 110.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828502611921, Press = 0.414727023989907 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10424.049 -10424.049 -10510.575 -10510.575 334.86233 334.86233 28044.991 28044.991 1174.2524 1174.2524 113000 -10419.625 -10419.625 -10507.608 -10507.608 340.50406 340.50406 28057.517 28057.517 843.94255 843.94255 Loop time of 47.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.058 hours/ns, 21.273 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 | 46.924 | 46.924 | 46.924 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 0.03 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.062339 | 0.062339 | 0.062339 | 0.0 | 0.13 Other | | 0.00557 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221710 ave 221710 max 221710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221710 Ave neighs/atom = 110.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851635744658, Press = 0.277752966160714 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10419.625 -10419.625 -10507.608 -10507.608 340.50406 340.50406 28057.517 28057.517 843.94255 843.94255 114000 -10423.337 -10423.337 -10509.814 -10509.814 334.67302 334.67302 28044.978 28044.978 1271.9616 1271.9616 Loop time of 47.0493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.069 hours/ns, 21.254 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 | 46.966 | 46.966 | 46.966 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 0.03 Output | 3.6289e-05 | 3.6289e-05 | 3.6289e-05 | 0.0 | 0.00 Modify | 0.062446 | 0.062446 | 0.062446 | 0.0 | 0.13 Other | | 0.005461 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221502 ave 221502 max 221502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221502 Ave neighs/atom = 110.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882073339689, Press = 0.0964731094228946 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10423.337 -10423.337 -10509.814 -10509.814 334.67302 334.67302 28044.978 28044.978 1271.9616 1271.9616 115000 -10418.342 -10418.342 -10508.371 -10508.371 348.4202 348.4202 28023.664 28023.664 2733.0552 2733.0552 Loop time of 47.0778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.835 ns/day, 13.077 hours/ns, 21.241 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 | 46.995 | 46.995 | 46.995 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 0.03 Output | 3.6789e-05 | 3.6789e-05 | 3.6789e-05 | 0.0 | 0.00 Modify | 0.062477 | 0.062477 | 0.062477 | 0.0 | 0.13 Other | | 0.005472 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221764 ave 221764 max 221764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221764 Ave neighs/atom = 110.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893493318177, Press = 0.016986316365319 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10418.342 -10418.342 -10508.371 -10508.371 348.4202 348.4202 28023.664 28023.664 2733.0552 2733.0552 116000 -10422.94 -10422.94 -10508.891 -10508.891 332.63721 332.63721 28013.456 28013.456 3158.5632 3158.5632 Loop time of 46.9444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.040 hours/ns, 21.302 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 | 46.861 | 46.861 | 46.861 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 0.03 Output | 3.3523e-05 | 3.3523e-05 | 3.3523e-05 | 0.0 | 0.00 Modify | 0.062524 | 0.062524 | 0.062524 | 0.0 | 0.13 Other | | 0.005559 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221714 ave 221714 max 221714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221714 Ave neighs/atom = 110.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922657516633, Press = -0.367008742929688 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10422.94 -10422.94 -10508.891 -10508.891 332.63721 332.63721 28013.456 28013.456 3158.5632 3158.5632 117000 -10422.523 -10422.523 -10507.7 -10507.7 329.64347 329.64347 28045.196 28045.196 1344.2983 1344.2983 Loop time of 47.0139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.059 hours/ns, 21.270 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 | 46.931 | 46.931 | 46.931 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 0.03 Output | 3.0798e-05 | 3.0798e-05 | 3.0798e-05 | 0.0 | 0.00 Modify | 0.062655 | 0.062655 | 0.062655 | 0.0 | 0.13 Other | | 0.005528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221736 ave 221736 max 221736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221736 Ave neighs/atom = 110.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92077439101, Press = -0.342756275085121 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10422.523 -10422.523 -10507.7 -10507.7 329.64347 329.64347 28045.196 28045.196 1344.2983 1344.2983 118000 -10425.175 -10425.175 -10508.833 -10508.833 323.76434 323.76434 28058.405 28058.405 565.71486 565.71486 Loop time of 46.9501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.042 hours/ns, 21.299 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 | 46.867 | 46.867 | 46.867 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015237 | 0.015237 | 0.015237 | 0.0 | 0.03 Output | 4.1498e-05 | 4.1498e-05 | 4.1498e-05 | 0.0 | 0.00 Modify | 0.062625 | 0.062625 | 0.062625 | 0.0 | 0.13 Other | | 0.005522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221478 ave 221478 max 221478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221478 Ave neighs/atom = 110.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915329880765, Press = -0.388236319213959 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10425.175 -10425.175 -10508.833 -10508.833 323.76434 323.76434 28058.405 28058.405 565.71486 565.71486 119000 -10420.57 -10420.57 -10508.404 -10508.404 339.92644 339.92644 28083.111 28083.111 -488.88259 -488.88259 Loop time of 46.8139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.004 hours/ns, 21.361 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 | 46.731 | 46.731 | 46.731 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 0.03 Output | 3.5517e-05 | 3.5517e-05 | 3.5517e-05 | 0.0 | 0.00 Modify | 0.062217 | 0.062217 | 0.062217 | 0.0 | 0.13 Other | | 0.005455 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221576 ave 221576 max 221576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221576 Ave neighs/atom = 110.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907049740066, Press = -0.307311077509214 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10420.57 -10420.57 -10508.404 -10508.404 339.92644 339.92644 28083.111 28083.111 -488.88259 -488.88259 120000 -10424.509 -10424.509 -10508.8 -10508.8 326.21576 326.21576 28097.707 28097.707 -1588.6612 -1588.6612 Loop time of 46.764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.384 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 | 46.681 | 46.681 | 46.681 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 0.03 Output | 3.6168e-05 | 3.6168e-05 | 3.6168e-05 | 0.0 | 0.00 Modify | 0.062153 | 0.062153 | 0.062153 | 0.0 | 0.13 Other | | 0.0055 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221468 ave 221468 max 221468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221468 Ave neighs/atom = 110.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904758014291, Press = -0.25896882432041 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10424.509 -10424.509 -10508.8 -10508.8 326.21576 326.21576 28097.707 28097.707 -1588.6612 -1588.6612 121000 -10426.306 -10426.306 -10510.51 -10510.51 325.87775 325.87775 28135.93 28135.93 -3983.1866 -3983.1866 Loop time of 46.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.986 hours/ns, 21.390 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 | 46.668 | 46.668 | 46.668 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 0.03 Output | 3.1009e-05 | 3.1009e-05 | 3.1009e-05 | 0.0 | 0.00 Modify | 0.062134 | 0.062134 | 0.062134 | 0.0 | 0.13 Other | | 0.005439 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221436 ave 221436 max 221436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221436 Ave neighs/atom = 110.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90697738708, Press = -0.271702521625118 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10426.306 -10426.306 -10510.51 -10510.51 325.87775 325.87775 28135.93 28135.93 -3983.1866 -3983.1866 122000 -10424.19 -10424.19 -10510.213 -10510.213 332.92001 332.92001 28151.275 28151.275 -4479.6702 -4479.6702 Loop time of 46.8513 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.014 hours/ns, 21.344 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 | 46.768 | 46.768 | 46.768 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 0.03 Output | 3.9875e-05 | 3.9875e-05 | 3.9875e-05 | 0.0 | 0.00 Modify | 0.062234 | 0.062234 | 0.062234 | 0.0 | 0.13 Other | | 0.005468 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221346 ave 221346 max 221346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221346 Ave neighs/atom = 110.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904074714016, Press = 0.276332488512804 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10424.19 -10424.19 -10510.213 -10510.213 332.92001 332.92001 28151.275 28151.275 -4479.6702 -4479.6702 123000 -10418.617 -10418.617 -10506.282 -10506.282 339.27426 339.27426 28102.319 28102.319 -1218.6048 -1218.6048 Loop time of 46.7686 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.991 hours/ns, 21.382 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 | 46.686 | 46.686 | 46.686 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.03 Output | 3.6007e-05 | 3.6007e-05 | 3.6007e-05 | 0.0 | 0.00 Modify | 0.062113 | 0.062113 | 0.062113 | 0.0 | 0.13 Other | | 0.005448 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221254 ave 221254 max 221254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221254 Ave neighs/atom = 110.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905319892181, Press = 0.46435293271736 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10418.617 -10418.617 -10506.282 -10506.282 339.27426 339.27426 28102.319 28102.319 -1218.6048 -1218.6048 124000 -10425.337 -10425.337 -10510.477 -10510.477 329.50138 329.50138 28083.077 28083.077 -814.74969 -814.74969 Loop time of 46.6333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.444 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 | 46.551 | 46.551 | 46.551 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.03 Output | 2.8002e-05 | 2.8002e-05 | 2.8002e-05 | 0.0 | 0.00 Modify | 0.061999 | 0.061999 | 0.061999 | 0.0 | 0.13 Other | | 0.005497 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221302 ave 221302 max 221302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221302 Ave neighs/atom = 110.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916549313317, Press = 0.469409903443273 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10425.337 -10425.337 -10510.477 -10510.477 329.50138 329.50138 28083.077 28083.077 -814.74969 -814.74969 125000 -10422.52 -10422.52 -10508.135 -10508.135 331.33848 331.33848 28067.807 28067.807 324.41951 324.41951 Loop time of 46.6732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.426 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 | 46.59 | 46.59 | 46.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.03 Output | 2.9686e-05 | 2.9686e-05 | 2.9686e-05 | 0.0 | 0.00 Modify | 0.062241 | 0.062241 | 0.062241 | 0.0 | 0.13 Other | | 0.005559 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221566 ave 221566 max 221566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221566 Ave neighs/atom = 110.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901520909213, Press = 0.542791452963643 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10422.52 -10422.52 -10508.135 -10508.135 331.33848 331.33848 28067.807 28067.807 324.41951 324.41951 126000 -10426.888 -10426.888 -10509.86 -10509.86 321.10806 321.10806 28031.867 28031.867 1899.1883 1899.1883 Loop time of 46.6719 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.964 hours/ns, 21.426 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 | 46.589 | 46.589 | 46.589 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.03 Output | 2.2392e-05 | 2.2392e-05 | 2.2392e-05 | 0.0 | 0.00 Modify | 0.062102 | 0.062102 | 0.062102 | 0.0 | 0.13 Other | | 0.005531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221392 ave 221392 max 221392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221392 Ave neighs/atom = 110.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894818483392, Press = 0.638549072499513 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10426.888 -10426.888 -10509.86 -10509.86 321.10806 321.10806 28031.867 28031.867 1899.1883 1899.1883 127000 -10421.369 -10421.369 -10508.718 -10508.718 338.04986 338.04986 27987.556 27987.556 4528.9913 4528.9913 Loop time of 46.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.351 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 | 46.754 | 46.754 | 46.754 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015081 | 0.015081 | 0.015081 | 0.0 | 0.03 Output | 3.0848e-05 | 3.0848e-05 | 3.0848e-05 | 0.0 | 0.00 Modify | 0.06223 | 0.06223 | 0.06223 | 0.0 | 0.13 Other | | 0.005525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221684 ave 221684 max 221684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221684 Ave neighs/atom = 110.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872403326011, Press = 0.656653997365782 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10421.369 -10421.369 -10508.718 -10508.718 338.04986 338.04986 27987.556 27987.556 4528.9913 4528.9913 128000 -10425.638 -10425.638 -10512.089 -10512.089 334.57598 334.57598 28025.039 28025.039 2160.9243 2160.9243 Loop time of 46.928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.036 hours/ns, 21.309 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 | 46.845 | 46.845 | 46.845 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 0.03 Output | 3.0367e-05 | 3.0367e-05 | 3.0367e-05 | 0.0 | 0.00 Modify | 0.062252 | 0.062252 | 0.062252 | 0.0 | 0.13 Other | | 0.005468 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221732 ave 221732 max 221732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221732 Ave neighs/atom = 110.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857582995924, Press = 0.219785610356471 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10425.638 -10425.638 -10512.089 -10512.089 334.57598 334.57598 28025.039 28025.039 2160.9243 2160.9243 129000 -10422.499 -10422.499 -10508.757 -10508.757 333.82892 333.82892 28046.215 28046.215 1449.7811 1449.7811 Loop time of 46.7422 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 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 | 46.659 | 46.659 | 46.659 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 0.03 Output | 2.7933e-05 | 2.7933e-05 | 2.7933e-05 | 0.0 | 0.00 Modify | 0.062372 | 0.062372 | 0.062372 | 0.0 | 0.13 Other | | 0.005553 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221950 ave 221950 max 221950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221950 Ave neighs/atom = 110.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857732461678, Press = 0.0707352407516035 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10422.499 -10422.499 -10508.757 -10508.757 333.82892 333.82892 28046.215 28046.215 1449.7811 1449.7811 130000 -10422.933 -10422.933 -10508.43 -10508.43 330.88168 330.88168 28046.272 28046.272 1407.2431 1407.2431 Loop time of 46.6678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 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 | 46.585 | 46.585 | 46.585 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.03 Output | 2.2402e-05 | 2.2402e-05 | 2.2402e-05 | 0.0 | 0.00 Modify | 0.062125 | 0.062125 | 0.062125 | 0.0 | 0.13 Other | | 0.005515 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221718 ave 221718 max 221718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221718 Ave neighs/atom = 110.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83986779003, Press = -0.00381581546816973 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10422.933 -10422.933 -10508.43 -10508.43 330.88168 330.88168 28046.272 28046.272 1407.2431 1407.2431 131000 -10422.879 -10422.879 -10508.82 -10508.82 332.60368 332.60368 28054.931 28054.931 893.49677 893.49677 Loop time of 46.6911 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.970 hours/ns, 21.417 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 | 46.608 | 46.608 | 46.608 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 0.03 Output | 2.9095e-05 | 2.9095e-05 | 2.9095e-05 | 0.0 | 0.00 Modify | 0.062063 | 0.062063 | 0.062063 | 0.0 | 0.13 Other | | 0.005433 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221526 ave 221526 max 221526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221526 Ave neighs/atom = 110.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832894354151, Press = -0.323632393316464 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10422.879 -10422.879 -10508.82 -10508.82 332.60368 332.60368 28054.931 28054.931 893.49677 893.49677 132000 -10421.544 -10421.544 -10507.06 -10507.06 330.95577 330.95577 28075.294 28075.294 -117.00819 -117.00819 Loop time of 46.6603 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.431 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 | 46.578 | 46.578 | 46.578 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.03 Output | 2.9475e-05 | 2.9475e-05 | 2.9475e-05 | 0.0 | 0.00 Modify | 0.061966 | 0.061966 | 0.061966 | 0.0 | 0.13 Other | | 0.005371 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221670 ave 221670 max 221670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221670 Ave neighs/atom = 110.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812764620131, Press = -0.63381127422138 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10421.544 -10421.544 -10507.06 -10507.06 330.95577 330.95577 28075.294 28075.294 -117.00819 -117.00819 133000 -10423.418 -10423.418 -10510.742 -10510.742 337.95412 337.95412 28092.925 28092.925 -1255.3256 -1255.3256 Loop time of 46.6771 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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 | 46.595 | 46.595 | 46.595 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 0.03 Output | 2.7411e-05 | 2.7411e-05 | 2.7411e-05 | 0.0 | 0.00 Modify | 0.062036 | 0.062036 | 0.062036 | 0.0 | 0.13 Other | | 0.005374 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221434 ave 221434 max 221434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221434 Ave neighs/atom = 110.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827213161608, Press = -0.248051064131561 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10423.418 -10423.418 -10510.742 -10510.742 337.95412 337.95412 28092.925 28092.925 -1255.3256 -1255.3256 134000 -10418.152 -10418.152 -10505.82 -10505.82 339.28286 339.28286 28091.793 28091.793 -664.28738 -664.28738 Loop time of 46.577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.938 hours/ns, 21.470 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 | 46.495 | 46.495 | 46.495 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014799 | 0.014799 | 0.014799 | 0.0 | 0.03 Output | 2.7602e-05 | 2.7602e-05 | 2.7602e-05 | 0.0 | 0.00 Modify | 0.062135 | 0.062135 | 0.062135 | 0.0 | 0.13 Other | | 0.005378 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221728 ave 221728 max 221728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221728 Ave neighs/atom = 110.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851850178875, Press = -0.0216435015060146 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10418.152 -10418.152 -10505.82 -10505.82 339.28286 339.28286 28091.793 28091.793 -664.28738 -664.28738 135000 -10423.581 -10423.581 -10510.165 -10510.165 335.08846 335.08846 28089.599 28089.599 -1332.8648 -1332.8648 Loop time of 46.6531 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.959 hours/ns, 21.435 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 | 46.571 | 46.571 | 46.571 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 0.03 Output | 2.2453e-05 | 2.2453e-05 | 2.2453e-05 | 0.0 | 0.00 Modify | 0.061912 | 0.061912 | 0.061912 | 0.0 | 0.13 Other | | 0.00536 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221320 ave 221320 max 221320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221320 Ave neighs/atom = 110.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864113992216, Press = 0.0781068414781388 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10423.581 -10423.581 -10510.165 -10510.165 335.08846 335.08846 28089.599 28089.599 -1332.8648 -1332.8648 136000 -10421.371 -10421.371 -10509.166 -10509.166 339.77764 339.77764 28101.184 28101.184 -1655.8963 -1655.8963 Loop time of 46.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.404 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 | 46.638 | 46.638 | 46.638 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 0.03 Output | 3.0648e-05 | 3.0648e-05 | 3.0648e-05 | 0.0 | 0.00 Modify | 0.06208 | 0.06208 | 0.06208 | 0.0 | 0.13 Other | | 0.005388 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221540 ave 221540 max 221540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221540 Ave neighs/atom = 110.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879845829437, Press = 0.0496926091358368 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10421.371 -10421.371 -10509.166 -10509.166 339.77764 339.77764 28101.184 28101.184 -1655.8963 -1655.8963 137000 -10423.668 -10423.668 -10509.243 -10509.243 331.1863 331.1863 28121.92 28121.92 -2794.5382 -2794.5382 Loop time of 46.7363 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 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 | 46.654 | 46.654 | 46.654 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.03 Output | 2.8193e-05 | 2.8193e-05 | 2.8193e-05 | 0.0 | 0.00 Modify | 0.061963 | 0.061963 | 0.061963 | 0.0 | 0.13 Other | | 0.005326 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221398 ave 221398 max 221398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221398 Ave neighs/atom = 110.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877014856111, Press = 0.141067773202313 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10423.668 -10423.668 -10509.243 -10509.243 331.1863 331.1863 28121.92 28121.92 -2794.5382 -2794.5382 138000 -10418.7 -10418.7 -10508.815 -10508.815 348.75501 348.75501 28128.341 28128.341 -2920.4468 -2920.4468 Loop time of 46.6842 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.421 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 | 46.602 | 46.602 | 46.602 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.03 Output | 2.7331e-05 | 2.7331e-05 | 2.7331e-05 | 0.0 | 0.00 Modify | 0.061942 | 0.061942 | 0.061942 | 0.0 | 0.13 Other | | 0.005246 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221496 ave 221496 max 221496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221496 Ave neighs/atom = 110.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890569083367, Press = 0.505542267658136 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10418.7 -10418.7 -10508.815 -10508.815 348.75501 348.75501 28128.341 28128.341 -2920.4468 -2920.4468 139000 -10427.793 -10427.793 -10510.876 -10510.876 321.53931 321.53931 28087.438 28087.438 -1217.7962 -1217.7962 Loop time of 46.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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 | 46.594 | 46.594 | 46.594 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.03 Output | 2.2452e-05 | 2.2452e-05 | 2.2452e-05 | 0.0 | 0.00 Modify | 0.061896 | 0.061896 | 0.061896 | 0.0 | 0.13 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221316 ave 221316 max 221316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221316 Ave neighs/atom = 110.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891730493711, Press = 0.585014223189523 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10427.793 -10427.793 -10510.876 -10510.876 321.53931 321.53931 28087.438 28087.438 -1217.7962 -1217.7962 140000 -10422.305 -10422.305 -10508.021 -10508.021 331.72747 331.72747 28074.753 28074.753 -132.72389 -132.72389 Loop time of 46.679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.423 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 | 46.597 | 46.597 | 46.597 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.03 Output | 2.9796e-05 | 2.9796e-05 | 2.9796e-05 | 0.0 | 0.00 Modify | 0.062012 | 0.062012 | 0.062012 | 0.0 | 0.13 Other | | 0.005353 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221542 ave 221542 max 221542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221542 Ave neighs/atom = 110.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877754443229, Press = 0.602036272533594 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10422.305 -10422.305 -10508.021 -10508.021 331.72747 331.72747 28074.753 28074.753 -132.72389 -132.72389 141000 -10425.456 -10425.456 -10510.706 -10510.706 329.92453 329.92453 28053.835 28053.835 682.80745 682.80745 Loop time of 46.7367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.396 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 | 46.654 | 46.654 | 46.654 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 0.03 Output | 2.7692e-05 | 2.7692e-05 | 2.7692e-05 | 0.0 | 0.00 Modify | 0.062 | 0.062 | 0.062 | 0.0 | 0.13 Other | | 0.00524 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221452 ave 221452 max 221452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221452 Ave neighs/atom = 110.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876745117436, Press = 0.640714411533261 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10425.456 -10425.456 -10510.706 -10510.706 329.92453 329.92453 28053.835 28053.835 682.80745 682.80745 142000 -10424.17 -10424.17 -10509.359 -10509.359 329.6894 329.6894 28032.983 28032.983 1959.7339 1959.7339 Loop time of 46.8453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.347 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 | 46.763 | 46.763 | 46.763 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.03 Output | 2.7922e-05 | 2.7922e-05 | 2.7922e-05 | 0.0 | 0.00 Modify | 0.062035 | 0.062035 | 0.062035 | 0.0 | 0.13 Other | | 0.005253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221678 ave 221678 max 221678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221678 Ave neighs/atom = 110.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854171793344, Press = 0.527791747159004 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10424.17 -10424.17 -10509.359 -10509.359 329.6894 329.6894 28032.983 28032.983 1959.7339 1959.7339 143000 -10421.512 -10421.512 -10507.244 -10507.244 331.78994 331.78994 28027.296 28027.296 2424.1436 2424.1436 Loop time of 46.8006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.367 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 | 46.718 | 46.718 | 46.718 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.03 Output | 2.6389e-05 | 2.6389e-05 | 2.6389e-05 | 0.0 | 0.00 Modify | 0.062059 | 0.062059 | 0.062059 | 0.0 | 0.13 Other | | 0.005273 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221646 ave 221646 max 221646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221646 Ave neighs/atom = 110.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850603758793, Press = 0.298406793340585 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10421.512 -10421.512 -10507.244 -10507.244 331.78994 331.78994 28027.296 28027.296 2424.1436 2424.1436 144000 -10418.694 -10418.694 -10507.878 -10507.878 345.15338 345.15338 28057.758 28057.758 848.89667 848.89667 Loop time of 46.8266 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.007 hours/ns, 21.355 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 | 46.744 | 46.744 | 46.744 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.03 Output | 2.2382e-05 | 2.2382e-05 | 2.2382e-05 | 0.0 | 0.00 Modify | 0.062119 | 0.062119 | 0.062119 | 0.0 | 0.13 Other | | 0.005306 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221560 ave 221560 max 221560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221560 Ave neighs/atom = 110.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84577760649, Press = 0.110751631135503 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10418.694 -10418.694 -10507.878 -10507.878 345.15338 345.15338 28057.758 28057.758 848.89667 848.89667 145000 -10421.344 -10421.344 -10506.788 -10506.788 330.67936 330.67936 28058.137 28058.137 981.11857 981.11857 Loop time of 46.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.402 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 | 46.642 | 46.642 | 46.642 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.03 Output | 2.8965e-05 | 2.8965e-05 | 2.8965e-05 | 0.0 | 0.00 Modify | 0.062181 | 0.062181 | 0.062181 | 0.0 | 0.13 Other | | 0.005263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221510 ave 221510 max 221510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221510 Ave neighs/atom = 110.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844771085407, Press = 0.0490865339432446 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10421.344 -10421.344 -10506.788 -10506.788 330.67936 330.67936 28058.137 28058.137 981.11857 981.11857 146000 -10424.205 -10424.205 -10510.806 -10510.806 335.15687 335.15687 28062.433 28062.433 452.57662 452.57662 Loop time of 46.6177 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.949 hours/ns, 21.451 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 | 46.535 | 46.535 | 46.535 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.03 Output | 2.7461e-05 | 2.7461e-05 | 2.7461e-05 | 0.0 | 0.00 Modify | 0.061958 | 0.061958 | 0.061958 | 0.0 | 0.13 Other | | 0.005255 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221458 ave 221458 max 221458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221458 Ave neighs/atom = 110.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824092541805, Press = 0.0281397413561676 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10424.205 -10424.205 -10510.806 -10510.806 335.15687 335.15687 28062.433 28062.433 452.57662 452.57662 147000 -10418.667 -10418.667 -10508.581 -10508.581 347.97777 347.97777 28081.998 28081.998 -338.80085 -338.80085 Loop time of 46.7059 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.411 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 | 46.624 | 46.624 | 46.624 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.03 Output | 3.0808e-05 | 3.0808e-05 | 3.0808e-05 | 0.0 | 0.00 Modify | 0.061928 | 0.061928 | 0.061928 | 0.0 | 0.13 Other | | 0.005281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221824 ave 221824 max 221824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221824 Ave neighs/atom = 110.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837116035696, Press = -0.219150937990476 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10418.667 -10418.667 -10508.581 -10508.581 347.97777 347.97777 28081.998 28081.998 -338.80085 -338.80085 148000 -10423.036 -10423.036 -10508.238 -10508.238 329.73703 329.73703 28100.8 28100.8 -1430.2425 -1430.2425 Loop time of 46.7738 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.993 hours/ns, 21.379 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 | 46.692 | 46.692 | 46.692 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.03 Output | 2.2562e-05 | 2.2562e-05 | 2.2562e-05 | 0.0 | 0.00 Modify | 0.062056 | 0.062056 | 0.062056 | 0.0 | 0.13 Other | | 0.005298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221414 ave 221414 max 221414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221414 Ave neighs/atom = 110.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855907282912, Press = -0.42739419424255 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10423.036 -10423.036 -10508.238 -10508.238 329.73703 329.73703 28100.8 28100.8 -1430.2425 -1430.2425 149000 -10421.478 -10421.478 -10507.417 -10507.417 332.59082 332.59082 28110.069 28110.069 -1974.6553 -1974.6553 Loop time of 46.783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.995 hours/ns, 21.375 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 | 46.701 | 46.701 | 46.701 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 0.03 Output | 3.1108e-05 | 3.1108e-05 | 3.1108e-05 | 0.0 | 0.00 Modify | 0.062018 | 0.062018 | 0.062018 | 0.0 | 0.13 Other | | 0.005269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221402 ave 221402 max 221402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221402 Ave neighs/atom = 110.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86243417855, Press = -0.0949387538972314 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10421.478 -10421.478 -10507.417 -10507.417 332.59082 332.59082 28110.069 28110.069 -1974.6553 -1974.6553 150000 -10423.543 -10423.543 -10508.914 -10508.914 330.39479 330.39479 28098.615 28098.615 -1694.9962 -1694.9962 Loop time of 46.8359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.351 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 | 46.754 | 46.754 | 46.754 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 0.03 Output | 2.7852e-05 | 2.7852e-05 | 2.7852e-05 | 0.0 | 0.00 Modify | 0.062039 | 0.062039 | 0.062039 | 0.0 | 0.13 Other | | 0.005244 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221214 ave 221214 max 221214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221214 Ave neighs/atom = 110.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841057824232, Press = 0.162446004888381 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10423.543 -10423.543 -10508.914 -10508.914 330.39479 330.39479 28098.615 28098.615 -1694.9962 -1694.9962 151000 -10420.078 -10420.078 -10506.248 -10506.248 333.48823 333.48823 28092.564 28092.564 -987.125 -987.125 Loop time of 46.7253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.402 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 | 46.643 | 46.643 | 46.643 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 0.03 Output | 2.7291e-05 | 2.7291e-05 | 2.7291e-05 | 0.0 | 0.00 Modify | 0.062015 | 0.062015 | 0.062015 | 0.0 | 0.13 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221450 ave 221450 max 221450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221450 Ave neighs/atom = 110.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845327636504, Press = 0.261967097243739 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10420.078 -10420.078 -10506.248 -10506.248 333.48823 333.48823 28092.564 28092.564 -987.125 -987.125 152000 -10420.908 -10420.908 -10506.091 -10506.091 329.66564 329.66564 28078.763 28078.763 -332.85646 -332.85646 Loop time of 46.7571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 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 | 46.675 | 46.675 | 46.675 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 0.03 Output | 2.665e-05 | 2.665e-05 | 2.665e-05 | 0.0 | 0.00 Modify | 0.061986 | 0.061986 | 0.061986 | 0.0 | 0.13 Other | | 0.005288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221186 ave 221186 max 221186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221186 Ave neighs/atom = 110.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853174353791, Press = 0.282717593342704 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10420.908 -10420.908 -10506.091 -10506.091 329.66564 329.66564 28078.763 28078.763 -332.85646 -332.85646 153000 -10422.142 -10422.142 -10508.232 -10508.232 333.18029 333.18029 28071.229 28071.229 -273.09348 -273.09348 Loop time of 46.6459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.957 hours/ns, 21.438 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 | 46.564 | 46.564 | 46.564 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.03 Output | 2.2583e-05 | 2.2583e-05 | 2.2583e-05 | 0.0 | 0.00 Modify | 0.061935 | 0.061935 | 0.061935 | 0.0 | 0.13 Other | | 0.005227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221212 ave 221212 max 221212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221212 Ave neighs/atom = 110.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859940470165, Press = 0.350171147124848 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10422.142 -10422.142 -10508.232 -10508.232 333.18029 333.18029 28071.229 28071.229 -273.09348 -273.09348 154000 -10419.451 -10419.451 -10507.036 -10507.036 338.9614 338.9614 28061.198 28061.198 743.99598 743.99598 Loop time of 46.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.365 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 | 46.723 | 46.723 | 46.723 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 0.03 Output | 3.211e-05 | 3.211e-05 | 3.211e-05 | 0.0 | 0.00 Modify | 0.062 | 0.062 | 0.062 | 0.0 | 0.13 Other | | 0.005241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221426 ave 221426 max 221426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221426 Ave neighs/atom = 110.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882995385594, Press = 0.539187850727786 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -10419.451 -10419.451 -10507.036 -10507.036 338.9614 338.9614 28061.198 28061.198 743.99598 743.99598 155000 -10423.382 -10423.382 -10509.766 -10509.766 334.31513 334.31513 28026.729 28026.729 2317.9426 2317.9426 Loop time of 46.8308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.353 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 | 46.749 | 46.749 | 46.749 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.03 Output | 2.7471e-05 | 2.7471e-05 | 2.7471e-05 | 0.0 | 0.00 Modify | 0.062007 | 0.062007 | 0.062007 | 0.0 | 0.13 Other | | 0.00528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221488 ave 221488 max 221488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221488 Ave neighs/atom = 110.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886108361125, Press = 0.695033528690402 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -10423.382 -10423.382 -10509.766 -10509.766 334.31513 334.31513 28026.729 28026.729 2317.9426 2317.9426 156000 -10427.559 -10427.559 -10511.765 -10511.765 325.88724 325.88724 28017.834 28017.834 2325.5325 2325.5325 Loop time of 46.6135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 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 | 46.531 | 46.531 | 46.531 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.03 Output | 2.7641e-05 | 2.7641e-05 | 2.7641e-05 | 0.0 | 0.00 Modify | 0.061905 | 0.061905 | 0.061905 | 0.0 | 0.13 Other | | 0.005237 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221646 ave 221646 max 221646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221646 Ave neighs/atom = 110.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880124578431, Press = 0.388857028950283 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -10427.559 -10427.559 -10511.765 -10511.765 325.88724 325.88724 28017.834 28017.834 2325.5325 2325.5325 157000 -10421.912 -10421.912 -10507.214 -10507.214 330.12908 330.12908 28044.946 28044.946 1430.4413 1430.4413 Loop time of 46.7582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 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 | 46.676 | 46.676 | 46.676 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.03 Output | 2.2632e-05 | 2.2632e-05 | 2.2632e-05 | 0.0 | 0.00 Modify | 0.062037 | 0.062037 | 0.062037 | 0.0 | 0.13 Other | | 0.005279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221848 ave 221848 max 221848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221848 Ave neighs/atom = 110.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866492386237, Press = 0.179920583719625 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -10421.912 -10421.912 -10507.214 -10507.214 330.12908 330.12908 28044.946 28044.946 1430.4413 1430.4413 158000 -10426.569 -10426.569 -10511.142 -10511.142 327.30787 327.30787 28055.27 28055.27 512.51341 512.51341 Loop time of 46.7615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.385 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 | 46.679 | 46.679 | 46.679 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 0.03 Output | 2.9545e-05 | 2.9545e-05 | 2.9545e-05 | 0.0 | 0.00 Modify | 0.062056 | 0.062056 | 0.062056 | 0.0 | 0.13 Other | | 0.005286 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221404 ave 221404 max 221404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221404 Ave neighs/atom = 110.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860209739226, Press = 0.106528773922634 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -10426.569 -10426.569 -10511.142 -10511.142 327.30787 327.30787 28055.27 28055.27 512.51341 512.51341 159000 -10423.37 -10423.37 -10507.575 -10507.575 325.88406 325.88406 28055.056 28055.056 855.16689 855.16689 Loop time of 46.6905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.970 hours/ns, 21.418 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 | 46.608 | 46.608 | 46.608 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.03 Output | 4.9824e-05 | 4.9824e-05 | 4.9824e-05 | 0.0 | 0.00 Modify | 0.061873 | 0.061873 | 0.061873 | 0.0 | 0.13 Other | | 0.005246 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221734 ave 221734 max 221734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221734 Ave neighs/atom = 110.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834532181184, Press = 0.0722396603017305 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -10423.37 -10423.37 -10507.575 -10507.575 325.88406 325.88406 28055.056 28055.056 855.16689 855.16689 160000 -10423.141 -10423.141 -10509.552 -10509.552 334.4223 334.4223 28050.926 28050.926 1008.0746 1008.0746 Loop time of 46.6802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.422 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 | 46.598 | 46.598 | 46.598 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 0.03 Output | 2.8263e-05 | 2.8263e-05 | 2.8263e-05 | 0.0 | 0.00 Modify | 0.062005 | 0.062005 | 0.062005 | 0.0 | 0.13 Other | | 0.005252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221448 ave 221448 max 221448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221448 Ave neighs/atom = 110.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833571244596, Press = -0.0575944240058621 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -10423.141 -10423.141 -10509.552 -10509.552 334.4223 334.4223 28050.926 28050.926 1008.0746 1008.0746 161000 -10423.915 -10423.915 -10509.572 -10509.572 331.49851 331.49851 28056.996 28056.996 639.11528 639.11528 Loop time of 46.6856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.420 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.603 | 46.603 | 46.603 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 0.03 Output | 2.7882e-05 | 2.7882e-05 | 2.7882e-05 | 0.0 | 0.00 Modify | 0.061917 | 0.061917 | 0.061917 | 0.0 | 0.13 Other | | 0.005241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221516 ave 221516 max 221516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221516 Ave neighs/atom = 110.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812869346244, Press = -0.153417946323826 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -10423.915 -10423.915 -10509.572 -10509.572 331.49851 331.49851 28056.996 28056.996 639.11528 639.11528 162000 -10424.301 -10424.301 -10509.624 -10509.624 330.20549 330.20549 28071.471 28071.471 -326.9776 -326.9776 Loop time of 46.7286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.400 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 | 46.647 | 46.647 | 46.647 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.03 Output | 2.3785e-05 | 2.3785e-05 | 2.3785e-05 | 0.0 | 0.00 Modify | 0.061816 | 0.061816 | 0.061816 | 0.0 | 0.13 Other | | 0.005208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221588 ave 221588 max 221588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221588 Ave neighs/atom = 110.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810268765192, Press = -0.334287556820926 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -10424.301 -10424.301 -10509.624 -10509.624 330.20549 330.20549 28071.471 28071.471 -326.9776 -326.9776 163000 -10422.085 -10422.085 -10507.896 -10507.896 332.09917 332.09917 28109.88 28109.88 -1964.5306 -1964.5306 Loop time of 46.5928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 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 | 46.511 | 46.511 | 46.511 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.03 Output | 3.6999e-05 | 3.6999e-05 | 3.6999e-05 | 0.0 | 0.00 Modify | 0.061996 | 0.061996 | 0.061996 | 0.0 | 0.13 Other | | 0.005251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221412 ave 221412 max 221412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221412 Ave neighs/atom = 110.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811343560425, Press = -0.535256981626524 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -10422.085 -10422.085 -10507.896 -10507.896 332.09917 332.09917 28109.88 28109.88 -1964.5306 -1964.5306 164000 -10428.456 -10428.456 -10514.264 -10514.264 332.08564 332.08564 28092.655 28092.655 -1756.8357 -1756.8357 Loop time of 46.6789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.423 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 | 46.597 | 46.597 | 46.597 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.03 Output | 2.7512e-05 | 2.7512e-05 | 2.7512e-05 | 0.0 | 0.00 Modify | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.13 Other | | 0.005252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221364 ave 221364 max 221364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221364 Ave neighs/atom = 110.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799890424953, Press = -0.0653708108227179 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -10428.456 -10428.456 -10514.264 -10514.264 332.08564 332.08564 28092.655 28092.655 -1756.8357 -1756.8357 165000 -10419.953 -10419.953 -10506.069 -10506.069 333.2764 333.2764 28090.757 28090.757 -909.24975 -909.24975 Loop time of 46.6427 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 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 | 46.561 | 46.561 | 46.561 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 0.03 Output | 2.7492e-05 | 2.7492e-05 | 2.7492e-05 | 0.0 | 0.00 Modify | 0.061876 | 0.061876 | 0.061876 | 0.0 | 0.13 Other | | 0.00525 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221710 ave 221710 max 221710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221710 Ave neighs/atom = 110.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791840646183, Press = 0.0881979083543387 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -10419.953 -10419.953 -10506.069 -10506.069 333.2764 333.2764 28090.757 28090.757 -909.24975 -909.24975 166000 -10423.766 -10423.766 -10507.396 -10507.396 323.65943 323.65943 28092.792 28092.792 -1097.754 -1097.754 Loop time of 46.6072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.946 hours/ns, 21.456 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 | 46.525 | 46.525 | 46.525 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.03 Output | 2.2572e-05 | 2.2572e-05 | 2.2572e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.13 Other | | 0.005248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221156 ave 221156 max 221156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221156 Ave neighs/atom = 110.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79867353564, Press = 0.183429220563308 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -10423.766 -10423.766 -10507.396 -10507.396 323.65943 323.65943 28092.792 28092.792 -1097.754 -1097.754 167000 -10420.124 -10420.124 -10507.821 -10507.821 339.39814 339.39814 28109.737 28109.737 -1997.2618 -1997.2618 Loop time of 46.8097 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.003 hours/ns, 21.363 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 | 46.727 | 46.727 | 46.727 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.03 Output | 2.9575e-05 | 2.9575e-05 | 2.9575e-05 | 0.0 | 0.00 Modify | 0.061977 | 0.061977 | 0.061977 | 0.0 | 0.13 Other | | 0.005243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221292 ave 221292 max 221292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221292 Ave neighs/atom = 110.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821809913591, Press = 0.245914167905029 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -10420.124 -10420.124 -10507.821 -10507.821 339.39814 339.39814 28109.737 28109.737 -1997.2618 -1997.2618 168000 -10420.961 -10420.961 -10507.126 -10507.126 333.46478 333.46478 28125.563 28125.563 -2756.6994 -2756.6994 Loop time of 46.6179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.949 hours/ns, 21.451 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 | 46.536 | 46.536 | 46.536 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 0.03 Output | 2.9486e-05 | 2.9486e-05 | 2.9486e-05 | 0.0 | 0.00 Modify | 0.061973 | 0.061973 | 0.061973 | 0.0 | 0.13 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221106 ave 221106 max 221106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221106 Ave neighs/atom = 110.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827317143605, Press = 0.635017809595799 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -10420.961 -10420.961 -10507.126 -10507.126 333.46478 333.46478 28125.563 28125.563 -2756.6994 -2756.6994 169000 -10425.526 -10425.526 -10510.726 -10510.726 329.73128 329.73128 28082.708 28082.708 -819.902 -819.902 Loop time of 46.6394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 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 | 46.557 | 46.557 | 46.557 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.03 Output | 3.0557e-05 | 3.0557e-05 | 3.0557e-05 | 0.0 | 0.00 Modify | 0.062056 | 0.062056 | 0.062056 | 0.0 | 0.13 Other | | 0.005257 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221214 ave 221214 max 221214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221214 Ave neighs/atom = 110.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825069415377, Press = 0.6322577824664 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -10425.526 -10425.526 -10510.726 -10510.726 329.73128 329.73128 28082.708 28082.708 -819.902 -819.902 170000 -10420.907 -10420.907 -10507.689 -10507.689 335.85356 335.85356 28069.736 28069.736 258.34782 258.34782 Loop time of 46.5939 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.943 hours/ns, 21.462 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 | 46.512 | 46.512 | 46.512 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.03 Output | 2.7191e-05 | 2.7191e-05 | 2.7191e-05 | 0.0 | 0.00 Modify | 0.061966 | 0.061966 | 0.061966 | 0.0 | 0.13 Other | | 0.00527 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221644 ave 221644 max 221644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221644 Ave neighs/atom = 110.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818298713333, Press = 0.472036385573946 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -10420.907 -10420.907 -10507.689 -10507.689 335.85356 335.85356 28069.736 28069.736 258.34782 258.34782 171000 -10421.755 -10421.755 -10508.245 -10508.245 334.72705 334.72705 28053.988 28053.988 1014.1371 1014.1371 Loop time of 46.719 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 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 | 46.637 | 46.637 | 46.637 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.03 Output | 2.2512e-05 | 2.2512e-05 | 2.2512e-05 | 0.0 | 0.00 Modify | 0.062012 | 0.062012 | 0.062012 | 0.0 | 0.13 Other | | 0.005251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221588 ave 221588 max 221588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221588 Ave neighs/atom = 110.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818212819954, Press = 0.362625925181079 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -10421.755 -10421.755 -10508.245 -10508.245 334.72705 334.72705 28053.988 28053.988 1014.1371 1014.1371 172000 -10422.897 -10422.897 -10508.758 -10508.758 332.29033 332.29033 28028.945 28028.945 2339.9042 2339.9042 Loop time of 46.6861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.420 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.604 | 46.604 | 46.604 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.03 Output | 2.9275e-05 | 2.9275e-05 | 2.9275e-05 | 0.0 | 0.00 Modify | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.13 Other | | 0.005284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221478 ave 221478 max 221478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221478 Ave neighs/atom = 110.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836887291616, Press = 0.32539930953914 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -10422.897 -10422.897 -10508.758 -10508.758 332.29033 332.29033 28028.945 28028.945 2339.9042 2339.9042 173000 -10417.922 -10417.922 -10506.874 -10506.874 344.25307 344.25307 28011.504 28011.504 3674.5746 3674.5746 Loop time of 46.6104 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.454 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 | 46.528 | 46.528 | 46.528 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.03 Output | 2.8112e-05 | 2.8112e-05 | 2.8112e-05 | 0.0 | 0.00 Modify | 0.06208 | 0.06208 | 0.06208 | 0.0 | 0.13 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221588 ave 221588 max 221588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221588 Ave neighs/atom = 110.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848403394992, Press = 0.217306138754021 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -10417.922 -10417.922 -10506.874 -10506.874 344.25307 344.25307 28011.504 28011.504 3674.5746 3674.5746 174000 -10424.23 -10424.23 -10510.495 -10510.495 333.85553 333.85553 28024.459 28024.459 2328.4578 2328.4578 Loop time of 46.6982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 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 | 46.616 | 46.616 | 46.616 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.03 Output | 2.7592e-05 | 2.7592e-05 | 2.7592e-05 | 0.0 | 0.00 Modify | 0.061954 | 0.061954 | 0.061954 | 0.0 | 0.13 Other | | 0.005265 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221634 ave 221634 max 221634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221634 Ave neighs/atom = 110.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852914789493, Press = 0.018944790468293 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -10424.23 -10424.23 -10510.495 -10510.495 333.85553 333.85553 28024.459 28024.459 2328.4578 2328.4578 175000 -10421.834 -10421.834 -10509.591 -10509.591 339.63112 339.63112 28058.663 28058.663 575.6254 575.6254 Loop time of 46.7345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 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 | 46.652 | 46.652 | 46.652 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 0.03 Output | 2.2432e-05 | 2.2432e-05 | 2.2432e-05 | 0.0 | 0.00 Modify | 0.061938 | 0.061938 | 0.061938 | 0.0 | 0.13 Other | | 0.005261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221874 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 110.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846286122258, Press = 0.0274363504549605 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -10421.834 -10421.834 -10509.591 -10509.591 339.63112 339.63112 28058.663 28058.663 575.6254 575.6254 176000 -10425.23 -10425.23 -10510.161 -10510.161 328.69181 328.69181 28059.233 28059.233 436.75694 436.75694 Loop time of 46.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.959 hours/ns, 21.435 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 | 46.571 | 46.571 | 46.571 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.03 Output | 2.9255e-05 | 2.9255e-05 | 2.9255e-05 | 0.0 | 0.00 Modify | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.13 Other | | 0.005246 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221584 ave 221584 max 221584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221584 Ave neighs/atom = 110.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84458689935, Press = 0.031272861343128 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -10425.23 -10425.23 -10510.161 -10510.161 328.69181 328.69181 28059.233 28059.233 436.75694 436.75694 177000 -10422.832 -10422.832 -10509.393 -10509.393 334.99742 334.99742 28076.627 28076.627 -277.88949 -277.88949 Loop time of 46.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.994 hours/ns, 21.377 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 | 46.696 | 46.696 | 46.696 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 0.03 Output | 3.0236e-05 | 3.0236e-05 | 3.0236e-05 | 0.0 | 0.00 Modify | 0.062207 | 0.062207 | 0.062207 | 0.0 | 0.13 Other | | 0.005287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221708 ave 221708 max 221708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221708 Ave neighs/atom = 110.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824408623268, Press = -0.00844132147898299 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -10422.832 -10422.832 -10509.393 -10509.393 334.99742 334.99742 28076.627 28076.627 -277.88949 -277.88949 178000 -10425.609 -10425.609 -10510.24 -10510.24 327.52825 327.52825 28095.364 28095.364 -1421.8994 -1421.8994 Loop time of 46.7441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.393 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 | 46.662 | 46.662 | 46.662 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 0.03 Output | 2.7972e-05 | 2.7972e-05 | 2.7972e-05 | 0.0 | 0.00 Modify | 0.062141 | 0.062141 | 0.062141 | 0.0 | 0.13 Other | | 0.005329 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221502 ave 221502 max 221502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221502 Ave neighs/atom = 110.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82068002599, Press = -0.182358395081437 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -10425.609 -10425.609 -10510.24 -10510.24 327.52825 327.52825 28095.364 28095.364 -1421.8994 -1421.8994 179000 -10421.297 -10421.297 -10507.465 -10507.465 333.47803 333.47803 28125.171 28125.171 -2835.4994 -2835.4994 Loop time of 46.7516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.987 hours/ns, 21.390 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 | 46.669 | 46.669 | 46.669 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.03 Output | 3.0538e-05 | 3.0538e-05 | 3.0538e-05 | 0.0 | 0.00 Modify | 0.062046 | 0.062046 | 0.062046 | 0.0 | 0.13 Other | | 0.005258 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221444 ave 221444 max 221444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221444 Ave neighs/atom = 110.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822952247967, Press = -0.129807252870928 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -10421.297 -10421.297 -10507.465 -10507.465 333.47803 333.47803 28125.171 28125.171 -2835.4994 -2835.4994 180000 -10423.024 -10423.024 -10508.145 -10508.145 329.42483 329.42483 28115.746 28115.746 -2586.9949 -2586.9949 Loop time of 46.637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.955 hours/ns, 21.442 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 | 46.555 | 46.555 | 46.555 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.03 Output | 2.2954e-05 | 2.2954e-05 | 2.2954e-05 | 0.0 | 0.00 Modify | 0.061844 | 0.061844 | 0.061844 | 0.0 | 0.13 Other | | 0.005266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221130 ave 221130 max 221130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221130 Ave neighs/atom = 110.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822617718189, Press = 0.124271536001782 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -10423.024 -10423.024 -10508.145 -10508.145 329.42483 329.42483 28115.746 28115.746 -2586.9949 -2586.9949 181000 -10420.286 -10420.286 -10507.236 -10507.236 336.50334 336.50334 28107.435 28107.435 -1840.2026 -1840.2026 Loop time of 46.6677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 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 | 46.585 | 46.585 | 46.585 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 0.03 Output | 2.9977e-05 | 2.9977e-05 | 2.9977e-05 | 0.0 | 0.00 Modify | 0.062013 | 0.062013 | 0.062013 | 0.0 | 0.13 Other | | 0.005273 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221154 ave 221154 max 221154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221154 Ave neighs/atom = 110.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825579766267, Press = 0.266731235399637 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -10420.286 -10420.286 -10507.236 -10507.236 336.50334 336.50334 28107.435 28107.435 -1840.2026 -1840.2026 182000 -10424.218 -10424.218 -10506.43 -10506.43 318.17102 318.17102 28088.046 28088.046 -855.53046 -855.53046 Loop time of 46.7015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.973 hours/ns, 21.413 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 | 46.618 | 46.618 | 46.618 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.03 Output | 5.4673e-05 | 5.4673e-05 | 5.4673e-05 | 0.0 | 0.00 Modify | 0.062675 | 0.062675 | 0.062675 | 0.0 | 0.13 Other | | 0.005281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221218 ave 221218 max 221218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221218 Ave neighs/atom = 110.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827975305797, Press = 0.331246549718355 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -10424.218 -10424.218 -10506.43 -10506.43 318.17102 318.17102 28088.046 28088.046 -855.53046 -855.53046 183000 -10419.312 -10419.312 -10505.378 -10505.378 333.0847 333.0847 28081.977 28081.977 -408.57413 -408.57413 Loop time of 46.6725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.426 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 | 46.59 | 46.59 | 46.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 0.03 Output | 4.9253e-05 | 4.9253e-05 | 4.9253e-05 | 0.0 | 0.00 Modify | 0.062245 | 0.062245 | 0.062245 | 0.0 | 0.13 Other | | 0.00528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221216 ave 221216 max 221216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221216 Ave neighs/atom = 110.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839087821462, Press = 0.292344866343424 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -10419.312 -10419.312 -10505.378 -10505.378 333.0847 333.0847 28081.977 28081.977 -408.57413 -408.57413 184000 -10420.306 -10420.306 -10509.688 -10509.688 345.91682 345.91682 28072.672 28072.672 -244.30766 -244.30766 Loop time of 46.6606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.431 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 | 46.578 | 46.578 | 46.578 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.03 Output | 2.9245e-05 | 2.9245e-05 | 2.9245e-05 | 0.0 | 0.00 Modify | 0.062191 | 0.062191 | 0.062191 | 0.0 | 0.13 Other | | 0.005276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221294 ave 221294 max 221294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221294 Ave neighs/atom = 110.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839561397737, Press = 0.230866040645918 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -10420.306 -10420.306 -10509.688 -10509.688 345.91682 345.91682 28072.672 28072.672 -244.30766 -244.30766 185000 -10423.306 -10423.306 -10508.45 -10508.45 329.51524 329.51524 28051.374 28051.374 1075.5621 1075.5621 Loop time of 46.8179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.005 hours/ns, 21.359 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 | 46.735 | 46.735 | 46.735 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.03 Output | 5.8851e-05 | 5.8851e-05 | 5.8851e-05 | 0.0 | 0.00 Modify | 0.062401 | 0.062401 | 0.062401 | 0.0 | 0.13 Other | | 0.005335 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221366 ave 221366 max 221366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221366 Ave neighs/atom = 110.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842061669869, Press = 0.201003738354026 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -10423.306 -10423.306 -10508.45 -10508.45 329.51524 329.51524 28051.374 28051.374 1075.5621 1075.5621 186000 -10420.93 -10420.93 -10507.199 -10507.199 333.87046 333.87046 28049.58 28049.58 1431.7597 1431.7597 Loop time of 46.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 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 | 46.575 | 46.575 | 46.575 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 0.03 Output | 5.7148e-05 | 5.7148e-05 | 5.7148e-05 | 0.0 | 0.00 Modify | 0.062406 | 0.062406 | 0.062406 | 0.0 | 0.13 Other | | 0.005296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221384 ave 221384 max 221384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221384 Ave neighs/atom = 110.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843799486133, Press = 0.129679823850611 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -10420.93 -10420.93 -10507.199 -10507.199 333.87046 333.87046 28049.58 28049.58 1431.7597 1431.7597 187000 -10422.886 -10422.886 -10509.705 -10509.705 335.99901 335.99901 28019.302 28019.302 2691.4088 2691.4088 Loop time of 46.7051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.411 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 | 46.623 | 46.623 | 46.623 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.03 Output | 5.1687e-05 | 5.1687e-05 | 5.1687e-05 | 0.0 | 0.00 Modify | 0.06225 | 0.06225 | 0.06225 | 0.0 | 0.13 Other | | 0.00529 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221532 ave 221532 max 221532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221532 Ave neighs/atom = 110.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843624826658, Press = -0.053990463035816 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -10422.886 -10422.886 -10509.705 -10509.705 335.99901 335.99901 28019.302 28019.302 2691.4088 2691.4088 188000 -10420.043 -10420.043 -10508.938 -10508.938 344.0307 344.0307 28042.378 28042.378 1561.7115 1561.7115 Loop time of 46.7065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 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 | 46.624 | 46.624 | 46.624 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.03 Output | 3.4395e-05 | 3.4395e-05 | 3.4395e-05 | 0.0 | 0.00 Modify | 0.06235 | 0.06235 | 0.06235 | 0.0 | 0.13 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221602 ave 221602 max 221602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221602 Ave neighs/atom = 110.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847736506833, Press = -0.219853745392466 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -10420.043 -10420.043 -10508.938 -10508.938 344.0307 344.0307 28042.378 28042.378 1561.7115 1561.7115 189000 -10422.514 -10422.514 -10510.249 -10510.249 339.5418 339.5418 28060.174 28060.174 328.9244 328.9244 Loop time of 46.7965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 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 | 46.714 | 46.714 | 46.714 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.03 Output | 3.0587e-05 | 3.0587e-05 | 3.0587e-05 | 0.0 | 0.00 Modify | 0.062417 | 0.062417 | 0.062417 | 0.0 | 0.13 Other | | 0.005287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221414 ave 221414 max 221414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221414 Ave neighs/atom = 110.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870382687968, Press = -0.18820443148247 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -10422.514 -10422.514 -10510.249 -10510.249 339.5418 339.5418 28060.174 28060.174 328.9244 328.9244 190000 -10420.531 -10420.531 -10508.333 -10508.333 339.80321 339.80321 28079.363 28079.363 -641.78559 -641.78559 Loop time of 46.8312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.353 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 | 46.749 | 46.749 | 46.749 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.03 Output | 5.817e-05 | 5.817e-05 | 5.817e-05 | 0.0 | 0.00 Modify | 0.062243 | 0.062243 | 0.062243 | 0.0 | 0.13 Other | | 0.005288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221480 ave 221480 max 221480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221480 Ave neighs/atom = 110.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873985908294, Press = 0.00855963079898509 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -10420.531 -10420.531 -10508.333 -10508.333 339.80321 339.80321 28079.363 28079.363 -641.78559 -641.78559 191000 -10422.979 -10422.979 -10507.669 -10507.669 327.76003 327.76003 28079.395 28079.395 -603.22879 -603.22879 Loop time of 46.7786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.994 hours/ns, 21.377 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 | 46.696 | 46.696 | 46.696 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.03 Output | 5.0756e-05 | 5.0756e-05 | 5.0756e-05 | 0.0 | 0.00 Modify | 0.062297 | 0.062297 | 0.062297 | 0.0 | 0.13 Other | | 0.005284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221324 ave 221324 max 221324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221324 Ave neighs/atom = 110.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871077238611, Press = 0.0906838425051571 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -10422.979 -10422.979 -10507.669 -10507.669 327.76003 327.76003 28079.395 28079.395 -603.22879 -603.22879 192000 -10424.554 -10424.554 -10507.271 -10507.271 320.12005 320.12005 28075.817 28075.817 -402.09836 -402.09836 Loop time of 46.7716 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.380 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 | 46.689 | 46.689 | 46.689 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.03 Output | 5.0886e-05 | 5.0886e-05 | 5.0886e-05 | 0.0 | 0.00 Modify | 0.06227 | 0.06227 | 0.06227 | 0.0 | 0.13 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221274 ave 221274 max 221274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221274 Ave neighs/atom = 110.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885405885072, Press = -0.0204793201148263 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -10424.554 -10424.554 -10507.271 -10507.271 320.12005 320.12005 28075.817 28075.817 -402.09836 -402.09836 193000 -10423.641 -10423.641 -10506.489 -10506.489 320.63251 320.63251 28107.107 28107.107 -1881.9877 -1881.9877 Loop time of 46.8057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.365 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 | 46.723 | 46.723 | 46.723 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.06232 | 0.06232 | 0.06232 | 0.0 | 0.13 Other | | 0.005296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221396 ave 221396 max 221396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221396 Ave neighs/atom = 110.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870348264356, Press = -0.0967591052252594 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -10423.641 -10423.641 -10506.489 -10506.489 320.63251 320.63251 28107.107 28107.107 -1881.9877 -1881.9877 194000 -10424.403 -10424.403 -10508.881 -10508.881 326.93772 326.93772 28135.412 28135.412 -3611.5317 -3611.5317 Loop time of 46.8358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.351 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 | 46.753 | 46.753 | 46.753 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 0.03 Output | 5.826e-05 | 5.826e-05 | 5.826e-05 | 0.0 | 0.00 Modify | 0.062227 | 0.062227 | 0.062227 | 0.0 | 0.13 Other | | 0.005295 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221214 ave 221214 max 221214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221214 Ave neighs/atom = 110.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865864717204, Press = 0.00733423803648852 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -10424.403 -10424.403 -10508.881 -10508.881 326.93772 326.93772 28135.412 28135.412 -3611.5317 -3611.5317 195000 -10425.218 -10425.218 -10510.09 -10510.09 328.46392 328.46392 28108.933 28108.933 -2244.836 -2244.836 Loop time of 46.7799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.994 hours/ns, 21.377 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 | 46.697 | 46.697 | 46.697 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.03 Output | 5.845e-05 | 5.845e-05 | 5.845e-05 | 0.0 | 0.00 Modify | 0.06226 | 0.06226 | 0.06226 | 0.0 | 0.13 Other | | 0.005326 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221272 ave 221272 max 221272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221272 Ave neighs/atom = 110.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851389372308, Press = 0.232020624486163 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -10425.218 -10425.218 -10510.09 -10510.09 328.46392 328.46392 28108.933 28108.933 -2244.836 -2244.836 196000 -10424.084 -10424.084 -10509.091 -10509.091 328.98718 328.98718 28088.697 28088.697 -1151.907 -1151.907 Loop time of 46.8241 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.007 hours/ns, 21.357 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 | 46.741 | 46.741 | 46.741 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.03 Output | 5.0735e-05 | 5.0735e-05 | 5.0735e-05 | 0.0 | 0.00 Modify | 0.062332 | 0.062332 | 0.062332 | 0.0 | 0.13 Other | | 0.005305 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221418 ave 221418 max 221418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221418 Ave neighs/atom = 110.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852125060818, Press = 0.237733748212747 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -10424.084 -10424.084 -10509.091 -10509.091 328.98718 328.98718 28088.697 28088.697 -1151.907 -1151.907 197000 -10417.307 -10417.307 -10507.071 -10507.071 347.39964 347.39964 28090.989 28090.989 -806.3199 -806.3199 Loop time of 46.6662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 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 | 46.584 | 46.584 | 46.584 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.03 Output | 6.9791e-05 | 6.9791e-05 | 6.9791e-05 | 0.0 | 0.00 Modify | 0.062288 | 0.062288 | 0.062288 | 0.0 | 0.13 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221404 ave 221404 max 221404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221404 Ave neighs/atom = 110.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861931756749, Press = 0.279000274739215 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -10417.307 -10417.307 -10507.071 -10507.071 347.39964 347.39964 28090.989 28090.989 -806.3199 -806.3199 198000 -10425.188 -10425.188 -10510.572 -10510.572 330.44593 330.44593 28073.387 28073.387 -301.98861 -301.98861 Loop time of 46.6021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.945 hours/ns, 21.458 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 | 46.519 | 46.519 | 46.519 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 0.03 Output | 3.0277e-05 | 3.0277e-05 | 3.0277e-05 | 0.0 | 0.00 Modify | 0.062447 | 0.062447 | 0.062447 | 0.0 | 0.13 Other | | 0.005294 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221322 ave 221322 max 221322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221322 Ave neighs/atom = 110.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869647875408, Press = 0.301471984002532 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -10425.188 -10425.188 -10510.572 -10510.572 330.44593 330.44593 28073.387 28073.387 -301.98861 -301.98861 199000 -10421.766 -10421.766 -10506.73 -10506.73 328.81714 328.81714 28068.834 28068.834 257.10062 257.10062 Loop time of 46.6895 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.969 hours/ns, 21.418 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 | 46.607 | 46.607 | 46.607 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 0.03 Output | 5.4973e-05 | 5.4973e-05 | 5.4973e-05 | 0.0 | 0.00 Modify | 0.062458 | 0.062458 | 0.062458 | 0.0 | 0.13 Other | | 0.005288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221502 ave 221502 max 221502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221502 Ave neighs/atom = 110.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863546165784, Press = 0.363245127795794 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -10421.766 -10421.766 -10506.73 -10506.73 328.81714 328.81714 28068.834 28068.834 257.10062 257.10062 200000 -10426.723 -10426.723 -10508.76 -10508.76 317.4923 317.4923 28044.396 28044.396 1396.1181 1396.1181 Loop time of 46.7428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 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 | 46.66 | 46.66 | 46.66 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 0.03 Output | 4.9343e-05 | 4.9343e-05 | 4.9343e-05 | 0.0 | 0.00 Modify | 0.062485 | 0.062485 | 0.062485 | 0.0 | 0.13 Other | | 0.005279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221448 ave 221448 max 221448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221448 Ave neighs/atom = 110.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853639428409, Press = 0.353741476352379 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -10426.723 -10426.723 -10508.76 -10508.76 317.4923 317.4923 28044.396 28044.396 1396.1181 1396.1181 201000 -10422.457 -10422.457 -10509.673 -10509.673 337.53324 337.53324 28035.574 28035.574 1794.6984 1794.6984 Loop time of 46.8377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.350 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 | 46.755 | 46.755 | 46.755 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.03 Output | 5.305e-05 | 5.305e-05 | 5.305e-05 | 0.0 | 0.00 Modify | 0.062548 | 0.062548 | 0.062548 | 0.0 | 0.13 Other | | 0.005356 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221576 ave 221576 max 221576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221576 Ave neighs/atom = 110.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852141837189, Press = 0.299250965590267 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -10422.457 -10422.457 -10509.673 -10509.673 337.53324 337.53324 28035.574 28035.574 1794.6984 1794.6984 202000 -10418.427 -10418.427 -10506.827 -10506.827 342.11875 342.11875 28027.008 28027.008 2524.035 2524.035 Loop time of 46.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.972 hours/ns, 21.413 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 | 46.618 | 46.618 | 46.618 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.03 Output | 2.9485e-05 | 2.9485e-05 | 2.9485e-05 | 0.0 | 0.00 Modify | 0.06243 | 0.06243 | 0.06243 | 0.0 | 0.13 Other | | 0.005315 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221610 ave 221610 max 221610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221610 Ave neighs/atom = 110.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859625493835, Press = 0.223450161479293 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -10418.427 -10418.427 -10506.827 -10506.827 342.11875 342.11875 28027.008 28027.008 2524.035 2524.035 203000 -10423.42 -10423.42 -10510.267 -10510.267 336.1078 336.1078 27974.928 27974.928 4968.9231 4968.9231 Loop time of 46.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.345 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 | 46.766 | 46.766 | 46.766 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 0.03 Output | 5.7418e-05 | 5.7418e-05 | 5.7418e-05 | 0.0 | 0.00 Modify | 0.062136 | 0.062136 | 0.062136 | 0.0 | 0.13 Other | | 0.005348 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221600 ave 221600 max 221600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221600 Ave neighs/atom = 110.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875650951576, Press = 0.0968821812791998 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -10423.42 -10423.42 -10510.267 -10510.267 336.1078 336.1078 27974.928 27974.928 4968.9231 4968.9231 204000 -10418.811 -10418.811 -10507.091 -10507.091 341.6522 341.6522 28033.641 28033.641 2249.7415 2249.7415 Loop time of 46.8366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.351 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 | 46.754 | 46.754 | 46.754 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.03 Output | 5.6937e-05 | 5.6937e-05 | 5.6937e-05 | 0.0 | 0.00 Modify | 0.062213 | 0.062213 | 0.062213 | 0.0 | 0.13 Other | | 0.005265 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221906 ave 221906 max 221906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221906 Ave neighs/atom = 110.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883676072221, Press = -0.030271451486006 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -10418.811 -10418.811 -10507.091 -10507.091 341.6522 341.6522 28033.641 28033.641 2249.7415 2249.7415 205000 -10421.582 -10421.582 -10508.802 -10508.802 337.55193 337.55193 28060.99 28060.99 500.3813 500.3813 Loop time of 46.6785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.423 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 | 46.596 | 46.596 | 46.596 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.03 Output | 5.2539e-05 | 5.2539e-05 | 5.2539e-05 | 0.0 | 0.00 Modify | 0.062287 | 0.062287 | 0.062287 | 0.0 | 0.13 Other | | 0.005363 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221642 ave 221642 max 221642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221642 Ave neighs/atom = 110.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882544032917, Press = -0.000735574690560386 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -10421.582 -10421.582 -10508.802 -10508.802 337.55193 337.55193 28060.99 28060.99 500.3813 500.3813 206000 -10422.168 -10422.168 -10508.888 -10508.888 335.61632 335.61632 28073.9 28073.9 -330.99243 -330.99243 Loop time of 46.7176 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 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 | 46.635 | 46.635 | 46.635 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.03 Output | 4.1648e-05 | 4.1648e-05 | 4.1648e-05 | 0.0 | 0.00 Modify | 0.062404 | 0.062404 | 0.062404 | 0.0 | 0.13 Other | | 0.005284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221630 ave 221630 max 221630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221630 Ave neighs/atom = 110.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885572231572, Press = -0.00367714484096903 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -10422.168 -10422.168 -10508.888 -10508.888 335.61632 335.61632 28073.9 28073.9 -330.99243 -330.99243 207000 -10419.587 -10419.587 -10508.932 -10508.932 345.77461 345.77461 28092.278 28092.278 -926.23914 -926.23914 Loop time of 46.6208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.950 hours/ns, 21.450 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 | 46.538 | 46.538 | 46.538 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.03 Output | 2.8754e-05 | 2.8754e-05 | 2.8754e-05 | 0.0 | 0.00 Modify | 0.062374 | 0.062374 | 0.062374 | 0.0 | 0.13 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221512 ave 221512 max 221512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221512 Ave neighs/atom = 110.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902736447372, Press = -0.0359854419234596 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -10419.587 -10419.587 -10508.932 -10508.932 345.77461 345.77461 28092.278 28092.278 -926.23914 -926.23914 208000 -10423.19 -10423.19 -10510.076 -10510.076 336.25957 336.25957 28127.718 28127.718 -3150.964 -3150.964 Loop time of 46.6601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 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 | 46.578 | 46.578 | 46.578 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 0.03 Output | 5.6767e-05 | 5.6767e-05 | 5.6767e-05 | 0.0 | 0.00 Modify | 0.062239 | 0.062239 | 0.062239 | 0.0 | 0.13 Other | | 0.005269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221526 ave 221526 max 221526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221526 Ave neighs/atom = 110.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911840793288, Press = -0.0645888713181612 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -10423.19 -10423.19 -10510.076 -10510.076 336.25957 336.25957 28127.718 28127.718 -3150.964 -3150.964 209000 -10421.293 -10421.293 -10507.051 -10507.051 331.89298 331.89298 28126.88 28126.88 -3109.258 -3109.258 Loop time of 46.6873 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.969 hours/ns, 21.419 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 | 46.605 | 46.605 | 46.605 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.03 Output | 5.3931e-05 | 5.3931e-05 | 5.3931e-05 | 0.0 | 0.00 Modify | 0.062425 | 0.062425 | 0.062425 | 0.0 | 0.13 Other | | 0.005334 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221374 ave 221374 max 221374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221374 Ave neighs/atom = 110.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919669956161, Press = 0.155121827433178 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -10421.293 -10421.293 -10507.051 -10507.051 331.89298 331.89298 28126.88 28126.88 -3109.258 -3109.258 210000 -10425.613 -10425.613 -10512.169 -10512.169 334.97877 334.97877 28099.176 28099.176 -1923.9147 -1923.9147 Loop time of 46.6812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.422 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 | 46.599 | 46.599 | 46.599 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.03 Output | 4.9864e-05 | 4.9864e-05 | 4.9864e-05 | 0.0 | 0.00 Modify | 0.062271 | 0.062271 | 0.062271 | 0.0 | 0.13 Other | | 0.005306 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221308 ave 221308 max 221308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221308 Ave neighs/atom = 110.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916444693589, Press = 0.307245872411389 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -10425.613 -10425.613 -10512.169 -10512.169 334.97877 334.97877 28099.176 28099.176 -1923.9147 -1923.9147 211000 -10422.516 -10422.516 -10508.024 -10508.024 330.92455 330.92455 28085.057 28085.057 -863.38708 -863.38708 Loop time of 46.746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.985 hours/ns, 21.392 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 | 46.664 | 46.664 | 46.664 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.03 Output | 2.8934e-05 | 2.8934e-05 | 2.8934e-05 | 0.0 | 0.00 Modify | 0.062179 | 0.062179 | 0.062179 | 0.0 | 0.13 Other | | 0.005311 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221578 ave 221578 max 221578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221578 Ave neighs/atom = 110.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913966844591, Press = 0.326194992648803 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -10422.516 -10422.516 -10508.024 -10508.024 330.92455 330.92455 28085.057 28085.057 -863.38708 -863.38708 212000 -10425.865 -10425.865 -10507.979 -10507.979 317.79177 317.79177 28062.184 28062.184 404.86356 404.86356 Loop time of 46.8344 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.352 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 | 46.752 | 46.752 | 46.752 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.03 Output | 5.8139e-05 | 5.8139e-05 | 5.8139e-05 | 0.0 | 0.00 Modify | 0.062273 | 0.062273 | 0.062273 | 0.0 | 0.13 Other | | 0.005281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221372 ave 221372 max 221372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221372 Ave neighs/atom = 110.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904960734467, Press = 0.287911478757882 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -10425.865 -10425.865 -10507.979 -10507.979 317.79177 317.79177 28062.184 28062.184 404.86356 404.86356 213000 -10422.888 -10422.888 -10509.001 -10509.001 333.267 333.267 28064.255 28064.255 102.347 102.347 Loop time of 46.7768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.994 hours/ns, 21.378 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 | 46.694 | 46.694 | 46.694 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.03 Output | 5.8059e-05 | 5.8059e-05 | 5.8059e-05 | 0.0 | 0.00 Modify | 0.062438 | 0.062438 | 0.062438 | 0.0 | 0.13 Other | | 0.005312 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221570 ave 221570 max 221570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221570 Ave neighs/atom = 110.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905348451168, Press = 0.200106040598701 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -10422.888 -10422.888 -10509.001 -10509.001 333.267 333.267 28064.255 28064.255 102.347 102.347 214000 -10417.876 -10417.876 -10505.409 -10505.409 338.76454 338.76454 28068.324 28068.324 528.78042 528.78042 Loop time of 46.6647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.962 hours/ns, 21.429 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 | 46.582 | 46.582 | 46.582 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.03 Output | 5.4212e-05 | 5.4212e-05 | 5.4212e-05 | 0.0 | 0.00 Modify | 0.062458 | 0.062458 | 0.062458 | 0.0 | 0.13 Other | | 0.005295 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221576 ave 221576 max 221576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221576 Ave neighs/atom = 110.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918126795408, Press = 0.127463820435642 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -10417.876 -10417.876 -10505.409 -10505.409 338.76454 338.76454 28068.324 28068.324 528.78042 528.78042 215000 -10423.309 -10423.309 -10510.401 -10510.401 337.05204 337.05204 28055.318 28055.318 609.28624 609.28624 Loop time of 46.7173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 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 | 46.635 | 46.635 | 46.635 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 0.03 Output | 4.3161e-05 | 4.3161e-05 | 4.3161e-05 | 0.0 | 0.00 Modify | 0.06235 | 0.06235 | 0.06235 | 0.0 | 0.13 Other | | 0.005287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221368 ave 221368 max 221368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221368 Ave neighs/atom = 110.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916872657528, Press = 0.101572716233564 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -10423.309 -10423.309 -10510.401 -10510.401 337.05204 337.05204 28055.318 28055.318 609.28624 609.28624 216000 -10426.322 -10426.322 -10511.849 -10511.849 331.00085 331.00085 28033.466 28033.466 1653.8969 1653.8969 Loop time of 46.8088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.364 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 | 46.726 | 46.726 | 46.726 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.03 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.062421 | 0.062421 | 0.062421 | 0.0 | 0.13 Other | | 0.005288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221496 ave 221496 max 221496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221496 Ave neighs/atom = 110.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912571297394, Press = -0.117051772820882 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -10426.322 -10426.322 -10511.849 -10511.849 331.00085 331.00085 28033.466 28033.466 1653.8969 1653.8969 217000 -10421.586 -10421.586 -10508.983 -10508.983 338.23428 338.23428 28057.932 28057.932 568.60908 568.60908 Loop time of 46.747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.985 hours/ns, 21.392 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 | 46.664 | 46.664 | 46.664 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.03 Output | 5.7788e-05 | 5.7788e-05 | 5.7788e-05 | 0.0 | 0.00 Modify | 0.062358 | 0.062358 | 0.062358 | 0.0 | 0.13 Other | | 0.005296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221844 ave 221844 max 221844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221844 Ave neighs/atom = 110.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903136493388, Press = -0.211532726274314 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -10421.586 -10421.586 -10508.983 -10508.983 338.23428 338.23428 28057.932 28057.932 568.60908 568.60908 218000 -10421.082 -10421.082 -10507.713 -10507.713 335.27012 335.27012 28081.706 28081.706 -519.61329 -519.61329 Loop time of 46.6017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.945 hours/ns, 21.458 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 | 46.519 | 46.519 | 46.519 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.03 Output | 5.5224e-05 | 5.5224e-05 | 5.5224e-05 | 0.0 | 0.00 Modify | 0.062514 | 0.062514 | 0.062514 | 0.0 | 0.13 Other | | 0.0053 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221546 ave 221546 max 221546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221546 Ave neighs/atom = 110.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904436319389, Press = -0.129867263583027 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -10421.082 -10421.082 -10507.713 -10507.713 335.27012 335.27012 28081.706 28081.706 -519.61329 -519.61329 219000 -10426.603 -10426.603 -10510.377 -10510.377 324.21345 324.21345 28086.284 28086.284 -1203.85 -1203.85 Loop time of 46.6154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.949 hours/ns, 21.452 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 | 46.533 | 46.533 | 46.533 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.03 Output | 5.0756e-05 | 5.0756e-05 | 5.0756e-05 | 0.0 | 0.00 Modify | 0.062255 | 0.062255 | 0.062255 | 0.0 | 0.13 Other | | 0.005289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221216 ave 221216 max 221216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221216 Ave neighs/atom = 110.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895844704822, Press = -0.00906136309137063 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -10426.603 -10426.603 -10510.377 -10510.377 324.21345 324.21345 28086.284 28086.284 -1203.85 -1203.85 220000 -10421.658 -10421.658 -10509.707 -10509.707 340.7581 340.7581 28086.021 28086.021 -854.62879 -854.62879 Loop time of 46.7758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.993 hours/ns, 21.379 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 | 46.693 | 46.693 | 46.693 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.03 Output | 2.9125e-05 | 2.9125e-05 | 2.9125e-05 | 0.0 | 0.00 Modify | 0.062277 | 0.062277 | 0.062277 | 0.0 | 0.13 Other | | 0.005287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221600 ave 221600 max 221600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221600 Ave neighs/atom = 110.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886039214725, Press = 0.124882893612062 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -10421.658 -10421.658 -10509.707 -10509.707 340.7581 340.7581 28086.021 28086.021 -854.62879 -854.62879 221000 -10427.028 -10427.028 -10511.001 -10511.001 324.98502 324.98502 28065.813 28065.813 -57.296091 -57.296091 Loop time of 46.7537 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.987 hours/ns, 21.389 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 | 46.671 | 46.671 | 46.671 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 0.03 Output | 5.7659e-05 | 5.7659e-05 | 5.7659e-05 | 0.0 | 0.00 Modify | 0.062322 | 0.062322 | 0.062322 | 0.0 | 0.13 Other | | 0.005283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221556 ave 221556 max 221556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221556 Ave neighs/atom = 110.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876606566475, Press = 0.133131053987346 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -10427.028 -10427.028 -10511.001 -10511.001 324.98502 324.98502 28065.813 28065.813 -57.296091 -57.296091 222000 -10421.732 -10421.732 -10508.898 -10508.898 337.34033 337.34033 28078.578 28078.578 -234.53881 -234.53881 Loop time of 46.7782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.994 hours/ns, 21.377 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 | 46.695 | 46.695 | 46.695 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014952 | 0.014952 | 0.014952 | 0.0 | 0.03 Output | 5.9041e-05 | 5.9041e-05 | 5.9041e-05 | 0.0 | 0.00 Modify | 0.062455 | 0.062455 | 0.062455 | 0.0 | 0.13 Other | | 0.005296 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221692 ave 221692 max 221692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221692 Ave neighs/atom = 110.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874817337379, Press = 0.108910158670036 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -10421.732 -10421.732 -10508.898 -10508.898 337.34033 337.34033 28078.578 28078.578 -234.53881 -234.53881 223000 -10424.051 -10424.051 -10509.872 -10509.872 332.13607 332.13607 28072.782 28072.782 -166.8579 -166.8579 Loop time of 46.7424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 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 | 46.66 | 46.66 | 46.66 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 0.03 Output | 5.5725e-05 | 5.5725e-05 | 5.5725e-05 | 0.0 | 0.00 Modify | 0.062256 | 0.062256 | 0.062256 | 0.0 | 0.13 Other | | 0.005293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221544 ave 221544 max 221544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221544 Ave neighs/atom = 110.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869374753545, Press = 0.0879044716056156 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -10424.051 -10424.051 -10509.872 -10509.872 332.13607 332.13607 28072.782 28072.782 -166.8579 -166.8579 224000 -10421.599 -10421.599 -10508.612 -10508.612 336.74925 336.74925 28073.621 28073.621 -173.09627 -173.09627 Loop time of 46.7582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 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 | 46.676 | 46.676 | 46.676 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.03 Output | 4.4003e-05 | 4.4003e-05 | 4.4003e-05 | 0.0 | 0.00 Modify | 0.0623 | 0.0623 | 0.0623 | 0.0 | 0.13 Other | | 0.005276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221684 ave 221684 max 221684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221684 Ave neighs/atom = 110.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875316310904, Press = 0.134525609028377 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -10421.599 -10421.599 -10508.612 -10508.612 336.74925 336.74925 28073.621 28073.621 -173.09627 -173.09627 225000 -10425.055 -10425.055 -10511.261 -10511.261 333.62806 333.62806 28056.284 28056.284 526.64152 526.64152 Loop time of 46.7528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.987 hours/ns, 21.389 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 | 46.67 | 46.67 | 46.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.03 Output | 2.8102e-05 | 2.8102e-05 | 2.8102e-05 | 0.0 | 0.00 Modify | 0.062145 | 0.062145 | 0.062145 | 0.0 | 0.13 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221602 ave 221602 max 221602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221602 Ave neighs/atom = 110.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872954278396, Press = 0.131460313489902 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -10425.055 -10425.055 -10511.261 -10511.261 333.62806 333.62806 28056.284 28056.284 526.64152 526.64152 226000 -10420.867 -10420.867 -10508.814 -10508.814 340.36525 340.36525 28049.255 28049.255 1158.2844 1158.2844 Loop time of 46.7686 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.991 hours/ns, 21.382 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 | 46.686 | 46.686 | 46.686 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 0.03 Output | 5.9611e-05 | 5.9611e-05 | 5.9611e-05 | 0.0 | 0.00 Modify | 0.062151 | 0.062151 | 0.062151 | 0.0 | 0.13 Other | | 0.005276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221764 ave 221764 max 221764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221764 Ave neighs/atom = 110.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866755188488, Press = 0.132773695959869 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -10420.867 -10420.867 -10508.814 -10508.814 340.36525 340.36525 28049.255 28049.255 1158.2844 1158.2844 227000 -10423.742 -10423.742 -10509.816 -10509.816 333.11567 333.11567 28020.211 28020.211 2613.8814 2613.8814 Loop time of 46.8195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.005 hours/ns, 21.359 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 | 46.737 | 46.737 | 46.737 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 0.03 Output | 5.6146e-05 | 5.6146e-05 | 5.6146e-05 | 0.0 | 0.00 Modify | 0.062317 | 0.062317 | 0.062317 | 0.0 | 0.13 Other | | 0.00529 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221660 ave 221660 max 221660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221660 Ave neighs/atom = 110.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86104191605, Press = 0.0415896689740416 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -10423.742 -10423.742 -10509.816 -10509.816 333.11567 333.11567 28020.211 28020.211 2613.8814 2613.8814 228000 -10425.157 -10425.157 -10509.921 -10509.921 328.04463 328.04463 28022.678 28022.678 2177.4532 2177.4532 Loop time of 46.8157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.004 hours/ns, 21.360 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 | 46.733 | 46.733 | 46.733 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014931 | 0.014931 | 0.014931 | 0.0 | 0.03 Output | 4.8952e-05 | 4.8952e-05 | 4.8952e-05 | 0.0 | 0.00 Modify | 0.062235 | 0.062235 | 0.062235 | 0.0 | 0.13 Other | | 0.005322 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221682 ave 221682 max 221682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221682 Ave neighs/atom = 110.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86466253573, Press = -0.184231813665648 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -10425.157 -10425.157 -10509.921 -10509.921 328.04463 328.04463 28022.678 28022.678 2177.4532 2177.4532 229000 -10422.314 -10422.314 -10509.227 -10509.227 336.36442 336.36442 28056.134 28056.134 669.93476 669.93476 Loop time of 46.736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 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 | 46.653 | 46.653 | 46.653 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.03 Output | 2.8624e-05 | 2.8624e-05 | 2.8624e-05 | 0.0 | 0.00 Modify | 0.06232 | 0.06232 | 0.06232 | 0.0 | 0.13 Other | | 0.005312 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221596 ave 221596 max 221596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221596 Ave neighs/atom = 110.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866087822633, Press = -0.161365131580799 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -10422.314 -10422.314 -10509.227 -10509.227 336.36442 336.36442 28056.134 28056.134 669.93476 669.93476 230000 -10425.117 -10425.117 -10509.671 -10509.671 327.23539 327.23539 28072.206 28072.206 -322.66654 -322.66654 Loop time of 46.7446 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.985 hours/ns, 21.393 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 | 46.662 | 46.662 | 46.662 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.03 Output | 6.0434e-05 | 6.0434e-05 | 6.0434e-05 | 0.0 | 0.00 Modify | 0.062255 | 0.062255 | 0.062255 | 0.0 | 0.13 Other | | 0.005299 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221638 ave 221638 max 221638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221638 Ave neighs/atom = 110.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865226878892, Press = -0.0625275183111381 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -10425.117 -10425.117 -10509.671 -10509.671 327.23539 327.23539 28072.206 28072.206 -322.66654 -322.66654 231000 -10421.107 -10421.107 -10508.094 -10508.094 336.65217 336.65217 28082.785 28082.785 -633.70617 -633.70617 Loop time of 46.6914 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.970 hours/ns, 21.417 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 | 46.609 | 46.609 | 46.609 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.03 Output | 5.328e-05 | 5.328e-05 | 5.328e-05 | 0.0 | 0.00 Modify | 0.062312 | 0.062312 | 0.062312 | 0.0 | 0.13 Other | | 0.005284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221496 ave 221496 max 221496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221496 Ave neighs/atom = 110.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868203712531, Press = -0.0267244297512001 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -10421.107 -10421.107 -10508.094 -10508.094 336.65217 336.65217 28082.785 28082.785 -633.70617 -633.70617 232000 -10422.694 -10422.694 -10507.358 -10507.358 327.65872 327.65872 28085.699 28085.699 -799.47403 -799.47403 Loop time of 46.6815 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.422 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 | 46.599 | 46.599 | 46.599 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.03 Output | 5.276e-05 | 5.276e-05 | 5.276e-05 | 0.0 | 0.00 Modify | 0.062373 | 0.062373 | 0.062373 | 0.0 | 0.13 Other | | 0.00528 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221438 ave 221438 max 221438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221438 Ave neighs/atom = 110.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882794664965, Press = -0.0569754181085764 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -10422.694 -10422.694 -10507.358 -10507.358 327.65872 327.65872 28085.699 28085.699 -799.47403 -799.47403 233000 -10420.327 -10420.327 -10508.195 -10508.195 340.05827 340.05827 28117.046 28117.046 -2349.0227 -2349.0227 Loop time of 46.661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.431 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 | 46.579 | 46.579 | 46.579 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.03 Output | 4.4814e-05 | 4.4814e-05 | 4.4814e-05 | 0.0 | 0.00 Modify | 0.062275 | 0.062275 | 0.062275 | 0.0 | 0.13 Other | | 0.00529 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221464 ave 221464 max 221464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221464 Ave neighs/atom = 110.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888485548983, Press = -0.0553370351400296 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -10420.327 -10420.327 -10508.195 -10508.195 340.05827 340.05827 28117.046 28117.046 -2349.0227 -2349.0227 234000 -10422.059 -10422.059 -10507.518 -10507.518 330.73665 330.73665 28137.997 28137.997 -3726.8098 -3726.8098 Loop time of 46.724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.402 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 | 46.641 | 46.641 | 46.641 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 0.03 Output | 2.9165e-05 | 2.9165e-05 | 2.9165e-05 | 0.0 | 0.00 Modify | 0.062338 | 0.062338 | 0.062338 | 0.0 | 0.13 Other | | 0.005278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221336 ave 221336 max 221336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221336 Ave neighs/atom = 110.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90214686976, Press = 0.0908839915898275 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -10422.059 -10422.059 -10507.518 -10507.518 330.73665 330.73665 28137.997 28137.997 -3726.8098 -3726.8098 235000 -10423.965 -10423.965 -10508.421 -10508.421 326.85537 326.85537 28099.205 28099.205 -1708.7821 -1708.7821 Loop time of 46.7442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.985 hours/ns, 21.393 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 | 46.661 | 46.661 | 46.661 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.03 Output | 5.853e-05 | 5.853e-05 | 5.853e-05 | 0.0 | 0.00 Modify | 0.062437 | 0.062437 | 0.062437 | 0.0 | 0.13 Other | | 0.005297 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221224 ave 221224 max 221224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221224 Ave neighs/atom = 110.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911163423524, Press = 0.200666483585384 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -10423.965 -10423.965 -10508.421 -10508.421 326.85537 326.85537 28099.205 28099.205 -1708.7821 -1708.7821 236000 -10422.141 -10422.141 -10509.832 -10509.832 339.37241 339.37241 28077.248 28077.248 -625.18489 -625.18489 Loop time of 46.7185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 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 | 46.636 | 46.636 | 46.636 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.03 Output | 5.7548e-05 | 5.7548e-05 | 5.7548e-05 | 0.0 | 0.00 Modify | 0.062274 | 0.062274 | 0.062274 | 0.0 | 0.13 Other | | 0.005423 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221262 ave 221262 max 221262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221262 Ave neighs/atom = 110.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923033836468, Press = 0.23553483365016 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -10422.141 -10422.141 -10509.832 -10509.832 339.37241 339.37241 28077.248 28077.248 -625.18489 -625.18489 237000 -10422.838 -10422.838 -10507.849 -10507.849 329.00329 329.00329 28067.835 28067.835 1.3998902 1.3998902 Loop time of 46.7983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.368 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 | 46.716 | 46.716 | 46.716 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 0.03 Output | 4.8932e-05 | 4.8932e-05 | 4.8932e-05 | 0.0 | 0.00 Modify | 0.062304 | 0.062304 | 0.062304 | 0.0 | 0.13 Other | | 0.005268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221422 ave 221422 max 221422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221422 Ave neighs/atom = 110.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923592608732, Press = 0.209712921487171 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -10422.838 -10422.838 -10507.849 -10507.849 329.00329 329.00329 28067.835 28067.835 1.3998902 1.3998902 238000 -10417.033 -10417.033 -10505.439 -10505.439 342.1395 342.1395 28068.336 28068.336 492.15339 492.15339 Loop time of 46.7945 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 12.998 hours/ns, 21.370 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 | 46.712 | 46.712 | 46.712 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 0.03 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.062339 | 0.062339 | 0.062339 | 0.0 | 0.13 Other | | 0.005327 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221422 ave 221422 max 221422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221422 Ave neighs/atom = 110.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930053419482, Press = 0.161367396391088 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -10417.033 -10417.033 -10505.439 -10505.439 342.1395 342.1395 28068.336 28068.336 492.15339 492.15339 239000 -10423.035 -10423.035 -10508.152 -10508.152 329.41347 329.41347 28020.786 28020.786 2534.6421 2534.6421 Loop time of 46.5878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 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 | 46.505 | 46.505 | 46.505 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.03 Output | 5.9191e-05 | 5.9191e-05 | 5.9191e-05 | 0.0 | 0.00 Modify | 0.062365 | 0.062365 | 0.062365 | 0.0 | 0.13 Other | | 0.005264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221366 ave 221366 max 221366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221366 Ave neighs/atom = 110.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944105651657, Press = 0.207543405970254 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -10423.035 -10423.035 -10508.152 -10508.152 329.41347 329.41347 28020.786 28020.786 2534.6421 2534.6421 240000 -10419.569 -10419.569 -10508.773 -10508.773 345.23071 345.23071 28007.024 28007.024 3436.2378 3436.2378 Loop time of 46.7073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 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 | 46.625 | 46.625 | 46.625 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 0.03 Output | 5.7358e-05 | 5.7358e-05 | 5.7358e-05 | 0.0 | 0.00 Modify | 0.062387 | 0.062387 | 0.062387 | 0.0 | 0.13 Other | | 0.005298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221624 ave 221624 max 221624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221624 Ave neighs/atom = 110.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948263120961, Press = 0.11426729205517 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -10419.569 -10419.569 -10508.773 -10508.773 345.23071 345.23071 28007.024 28007.024 3436.2378 3436.2378 241000 -10425.364 -10425.364 -10511.871 -10511.871 334.78769 334.78769 28026.837 28026.837 1903.8327 1903.8327 Loop time of 46.8931 on 1 procs for 1000 steps with 2000 atoms Performance: 1.842 ns/day, 13.026 hours/ns, 21.325 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.81 | 46.81 | 46.81 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.03 Output | 3.0978e-05 | 3.0978e-05 | 3.0978e-05 | 0.0 | 0.00 Modify | 0.06232 | 0.06232 | 0.06232 | 0.0 | 0.13 Other | | 0.005396 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221768 ave 221768 max 221768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221768 Ave neighs/atom = 110.884 Neighbor list builds = 0 Dangerous builds = 0 28070.2627287254 LAMMPS calculation completed