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 = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.1295338222 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_868364924829_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.13 27848.13 2508.8612 2508.8612 1000 -10464.485 -10464.485 -10534.767 -10534.767 271.99847 271.99847 27998.13 27998.13 656.02742 656.02742 Loop time of 95.7933 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.609 hours/ns, 10.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.312 | 95.312 | 95.312 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074915 | 0.074915 | 0.074915 | 0.0 | 0.08 Output | 0.00025946 | 0.00025946 | 0.00025946 | 0.0 | 0.00 Modify | 0.34878 | 0.34878 | 0.34878 | 0.0 | 0.36 Other | | 0.05692 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10464.485 -10464.485 -10534.767 -10534.767 271.99847 271.99847 27998.13 27998.13 656.02742 656.02742 2000 -10466.629 -10466.629 -10535.155 -10535.155 265.20295 265.20295 28035.149 28035.149 -1285.3311 -1285.3311 Loop time of 108.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.028 hours/ns, 9.251 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 | 107.57 | 107.57 | 107.57 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080749 | 0.080749 | 0.080749 | 0.0 | 0.07 Output | 0.00020934 | 0.00020934 | 0.00020934 | 0.0 | 0.00 Modify | 0.39489 | 0.39489 | 0.39489 | 0.0 | 0.37 Other | | 0.06026 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10466.629 -10466.629 -10535.155 -10535.155 265.20295 265.20295 28035.149 28035.149 -1285.3311 -1285.3311 3000 -10466.807 -10466.807 -10531.055 -10531.055 248.64488 248.64488 28037.927 28037.927 -1089.4202 -1089.4202 Loop time of 96.5569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.821 hours/ns, 10.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.092 | 96.092 | 96.092 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073581 | 0.073581 | 0.073581 | 0.0 | 0.08 Output | 0.00020858 | 0.00020858 | 0.00020858 | 0.0 | 0.00 Modify | 0.33641 | 0.33641 | 0.33641 | 0.0 | 0.35 Other | | 0.05503 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 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 very 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10422.932 -10422.932 -10508.927 -10508.927 332.80842 332.80842 28060.897 28060.897 294.43818 294.43818 4000 -10422.441 -10422.441 -10510.702 -10510.702 341.57997 341.57997 28067.816 28067.816 471.00458 471.00458 Loop time of 104.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.947 hours/ns, 9.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.7 | 103.7 | 103.7 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078233 | 0.078233 | 0.078233 | 0.0 | 0.08 Output | 0.00024146 | 0.00024146 | 0.00024146 | 0.0 | 0.00 Modify | 0.37543 | 0.37543 | 0.37543 | 0.0 | 0.36 Other | | 0.05877 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115936 ave 115936 max 115936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115936 Ave neighs/atom = 57.968 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10422.441 -10422.441 -10510.702 -10510.702 341.57997 341.57997 28067.816 28067.816 471.00458 471.00458 5000 -10421.34 -10421.34 -10510.362 -10510.362 344.5252 344.5252 28097.533 28097.533 -1596.1615 -1596.1615 Loop time of 104.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.957 hours/ns, 9.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.73 | 103.73 | 103.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07821 | 0.07821 | 0.07821 | 0.0 | 0.08 Output | 0.00016822 | 0.00016822 | 0.00016822 | 0.0 | 0.00 Modify | 0.37759 | 0.37759 | 0.37759 | 0.0 | 0.36 Other | | 0.05852 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.36166138366, Press = -1147.55080862405 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10421.34 -10421.34 -10510.362 -10510.362 344.5252 344.5252 28097.533 28097.533 -1596.1615 -1596.1615 6000 -10422.796 -10422.796 -10507.489 -10507.489 327.77028 327.77028 28132.898 28132.898 -3385.3063 -3385.3063 Loop time of 96.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.773 hours/ns, 10.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.899 | 95.899 | 95.899 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073433 | 0.073433 | 0.073433 | 0.0 | 0.08 Output | 0.00016935 | 0.00016935 | 0.00016935 | 0.0 | 0.00 Modify | 0.35635 | 0.35635 | 0.35635 | 0.0 | 0.37 Other | | 0.05541 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.259027299477, Press = -94.5543838295788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10422.796 -10422.796 -10507.489 -10507.489 327.77028 327.77028 28132.898 28132.898 -3385.3063 -3385.3063 7000 -10422.876 -10422.876 -10505.74 -10505.74 320.69204 320.69204 28113.103 28113.103 -2058.9429 -2058.9429 Loop time of 96.1035 on 1 procs for 1000 r 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.857 hours/ns, 9.304 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.93 | 106.93 | 106.93 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080055 | 0.080055 | 0.080055 | 0.0 | 0.07 Output | 0.00023173 | 0.00023173 | 0.00023173 | 0.0 | 0.00 Modify | 0.41316 | 0.41316 | 0.41316 | 0.0 | 0.38 Other | | 0.06181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.805947468772, Press = -27.6986181742291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10434.501 -10434.501 -10509.898 -10509.898 291.79349 291.79349 28006.311 28006.311 2840.308 2840.308 8000 -10432.591 -10432.591 -10511.262 -10511.262 304.46673 304.46673 28024.983 28024.983 1689.2568 1689.2568 Loop time of 113.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.526 hours/ns, 8.811 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 | 112.9 | 112.9 | 112.9 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083732 | 0.083732 | 0.083732 | 0.0 | 0.07 Output | 0.00021403 | 0.00021403 | 0.00021403 | 0.0 | 0.00 Modify | 0.44766 | 0.44766 | 0.44766 | 0.0 | 0.39 Other | | 0.06531 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115960 ave 115960 max 115960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115960 Ave neighs/atom = 57.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.151055726557, Press = 5.94627532014418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10432.591 -10432.591 -10511.262 -10511.262 304.46673 304.46673 28024.983 28024.983 1689.2568 1689.2568 9000 -10435.203 -10435.203 -10513.316 -10513.316 302.30604 302.30604 28039.887 28039.887 1043.0623 1043.0623 Loop time of 113.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.473 hours/ns, 8.826 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 | 112.71 | 112.71 | 112.71 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084495 | 0.084495 | 0.084495 | 0.0 | 0.07 Output | 0.0002126 | 0.0002126 | 0.0002126 | 0.0 | 0.00 Modify | 0.44537 | 0.44537 | 0.44537 | 0.0 | 0.39 Other | | 0.06408 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115952 ave 115952 max 115952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115952 Ave neighs/atom = 57.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.487801773233, Press = 7.26480447554957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10435.203 -10435.203 -10513.316 -10513.316 302.30604 302.30604 28039.887 28039.887 1043.0623 1043.0623 10000 -10434.051 -10434.051 -10513.831 -10513.831 308.75682 308.75682 28054.463 28054.463 162.42037 162.42037 Loop time of 113.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.502 hours/ns, 8.818 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 | 112.81 | 112.81 | 112.81 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083933 | 0.083933 | 0.083933 | 0.0 | 0.07 Output | 0.00016997 | 0.00016997 | 0.00016997 | 0.0 | 0.00 Modify | 0.44729 | 0.44729 | 0.44729 | 0.0 | 0.39 Other | | 0.0642 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.055012125677, Press = 6.89713917183315 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10434.051 -10434.051 -10513.831 -10513.831 308.75682 308.75682 28054.463 28054.463 162.42037 162.42037 11000 -10435.244 -10435.244 -10515.844 -10515.844 311.93182 311.93182 28072.31 28072.31 -1096.7994 -1096.7994 Loop time of 108.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.255 hours/ns, 9.181 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 | 108.35 | 108.35 | 108.35 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080476 | 0.080476 | 0.080476 | 0.0 | 0.07 Output | 0.00016944 | 0.00016944 | 0.00016944 | 0.0 | 0.00 Modify | 0.42317 | 0.42317 | 0.42317 | 0.0 | 0.39 Other | | 0.06181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.937250215184, Press = 3.20126994151529 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10435.244 -10435.244 -10515.844 -10515.844 311.93182 311.93182 28072.31 28072.31 -1096.7994 -1096.7994 12000 -10429.138 -10429.138 -10511.836 -10511.836 320.05008 320.05008 28085.66 28085.66 -1262.871 -1262.871 Loop time of 113.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.568 hours/ns, 8.799 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 | 113.05 | 113.05 | 113.05 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083274 | 0.083274 | 0.083274 | 0.0 | 0.07 Output | 0.00021277 | 0.00021277 | 0.00021277 | 0.0 | 0.00 Modify | 0.44258 | 0.44258 | 0.44258 | 0.0 | 0.39 Other | | 0.06376 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.325724296838, Press = 0.657560669501439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10429.138 -10429.138 -10511.836 -10511.836 320.05008 320.05008 28085.66 28085.66 -1262.871 -1262.871 13000 -10434.461 -10434.461 -10517.686 -10517.686 322.08943 322.08943 28067.006 28067.006 -929.6193 -929.6193 Loop time of 97.3624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.045 hours/ns, 10.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.867 | 96.867 | 96.867 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074844 | 0.074844 | 0.074844 | 0.0 | 0.08 Output | 0.00016851 | 0.00016851 | 0.00016851 | 0.0 | 0.00 Modify | 0.36422 | 0.36422 | 0.36422 | 0.0 | 0.37 Other | | 0.05614 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115960 ave 115960 max 115960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115960 Ave neighs/atom = 57.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.669068395299, Press = -3.89522416275512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10434.461 -10434.461 -10517.686 -10517.686 322.08943 322.08943 28067.006 28067.006 -929.6193 -929.6193 14000 -10432.709 -10432.709 -10512.386 -10512.386 308.35908 308.35908 28040.665 28040.665 969.27623 969.27623 Loop time of 96.2997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.750 hours/ns, 10.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.811 | 95.811 | 95.811 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073673 | 0.073673 | 0.073673 | 0.0 | 0.08 Output | 0.00016873 | 0.00016873 | 0.00016873 | 0.0 | 0.00 Modify | 0.35919 | 0.35919 | 0.35919 | 0.0 | 0.37 Other | | 0.05574 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.749998898806, Press = -6.55390493059201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10432.709 -10432.709 -10512.386 -10512.386 308.35908 308.35908 28040.665 28040.665 969.27623 969.27623 15000 -10434.67 -10434.67 -10514.399 -10514.399 308.55857 308.55857 28000.119 28000.119 2866.0046 2866.0046 Loop time of 96.4464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.791 hours/ns, 10.368 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.96 | 95.96 | 95.96 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073212 | 0.073212 | 0.073212 | 0.0 | 0.08 Output | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.00 Modify | 0.35744 | 0.35744 | 0.35744 | 0.0 | 0.37 Other | | 0.0552 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.71979290495, Press = -2.45516632487201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10434.67 -10434.67 -10514.399 -10514.399 308.55857 308.55857 28000.119 28000.119 2866.0046 2866.0046 16000 -10433.856 -10433.856 -10516.269 -10516.269 318.94779 318.94779 28019.287 28019.287 1888.6899 1888.6899 Loop time of 96.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.843 hours/ns, 10.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.145 | 96.145 | 96.145 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07402 | 0.07402 | 0.07402 | 0.0 | 0.08 Output | 0.00020367 | 0.00020367 | 0.00020367 | 0.0 | 0.00 Modify | 0.35811 | 0.35811 | 0.35811 | 0.0 | 0.37 Other | | 0.05601 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115958 ave 115958 max 115958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115958 Ave neighs/atom = 57.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.790714129378, Press = 2.07029869958764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10433.856 -10433.856 -10516.269 -10516.269 318.94779 318.94779 28019.287 28019.287 1888.6899 1888.6899 17000 -10430.263 -10430.263 -10515.646 -10515.646 330.4397 330.4397 28036.971 28036.971 1101.6733 1101.6733 Loop time of 96.5915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.831 hours/ns, 10.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.103 | 96.103 | 96.103 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073996 | 0.073996 | 0.073996 | 0.0 | 0.08 Output | 0.00017013 | 0.00017013 | 0.00017013 | 0.0 | 0.00 Modify | 0.3584 | 0.3584 | 0.3584 | 0.0 | 0.37 Other | | 0.05568 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873523213934, Press = 3.71821014338712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10430.263 -10430.263 -10515.646 -10515.646 330.4397 330.4397 28036.971 28036.971 1101.6733 1101.6733 18000 -10434.976 -10434.976 -10517.654 -10517.654 319.9734 319.9734 28054.457 28054.457 -124.65951 -124.65951 Loop time of 96.0922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.692 hours/ns, 10.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.607 | 95.607 | 95.607 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073348 | 0.073348 | 0.073348 | 0.0 | 0.08 Output | 0.0001675 | 0.0001675 | 0.0001675 | 0.0 | 0.00 Modify | 0.3564 | 0.3564 | 0.3564 | 0.0 | 0.37 Other | | 0.05563 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.111633083215, Press = 4.34553462132382 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10434.976 -10434.976 -10517.654 -10517.654 319.9734 319.9734 28054.457 28054.457 -124.65951 -124.65951 19000 -10434.617 -10434.617 -10514.163 -10514.163 307.84909 307.84909 28079.315 28079.315 -1201.4873 -1201.4873 Loop time of 99.8582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.738 hours/ns, 10.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.351 | 99.351 | 99.351 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075902 | 0.075902 | 0.075902 | 0.0 | 0.08 Output | 0.00017102 | 0.00017102 | 0.00017102 | 0.0 | 0.00 Modify | 0.37429 | 0.37429 | 0.37429 | 0.0 | 0.37 Other | | 0.05707 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143118187184, Press = 3.71972496150189 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10434.617 -10434.617 -10514.163 -10514.163 307.84909 307.84909 28079.315 28079.315 -1201.4873 -1201.4873 20000 -10432.725 -10432.725 -10513.61 -10513.61 313.03444 313.03444 28099.466 28099.466 -2325.3046 -2325.3046 Loop time of 96.5095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.808 hours/ns, 10.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.022 | 96.022 | 96.022 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073911 | 0.073911 | 0.073911 | 0.0 | 0.08 Output | 0.00020382 | 0.00020382 | 0.00020382 | 0.0 | 0.00 Modify | 0.35766 | 0.35766 | 0.35766 | 0.0 | 0.37 Other | | 0.05594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115962 ave 115962 max 115962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115962 Ave neighs/atom = 57.981 Neighbor list builds = 0 Dangerous builds = 0 28056.0968220973 LAMMPS calculation completed ss = -1.8836301000537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.502 -10455.502 -10526.242 -10526.242 273.76967 273.76967 28030.614 28030.614 -178.39767 -178.39767 21000 -10455.428 -10455.428 -10525.256 -10525.256 270.24198 270.24198 28013.324 28013.324 663.28677 663.28677 Loop time of 112.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.340 hours/ns, 8.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.23 | 112.23 | 112.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083002 | 0.083002 | 0.083002 | 0.0 | 0.07 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.44309 | 0.44309 | 0.44309 | 0.0 | 0.39 Other | | 0.06355 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33493334235, Press = -3.78831191829566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10455.428 -10455.428 -10525.256 -10525.256 270.24198 270.24198 28013.324 28013.324 663.28677 663.28677 22000 -10455.355 -10455.355 -10525.463 -10525.463 271.3254 271.3254 28062.356 28062.356 -2028.9937 -2028.9937 Loop time of 99.3176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.588 hours/ns, 10.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.809 | 98.809 | 98.809 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076235 | 0.076235 | 0.076235 | 0.0 | 0.08 Output | 0.00016887 | 0.00016887 | 0.00016887 | 0.0 | 0.00 Modify | 0.37516 | 0.37516 | 0.37516 | 0.0 | 0.38 Other | | 0.05664 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380882156531, Press = -1.86029699288804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.355 -10455.355 -10525.463 -10525.463 271.3254 271.3254 28062.356 28062.356 -2028.9937 -2028.9937 23000 -10451.792 -10451.792 -10524.621 -10524.621 281.85603 281.85603 27962.737 27962.737 3712.7314 3712.7314 Loop time of 96.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.866 hours/ns, 10.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.229 | 96.229 | 96.229 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073624 | 0.073624 | 0.073624 | 0.0 | 0.08 Output | 0.00017161 | 0.00017161 | 0.00017161 | 0.0 | 0.00 Modify | 0.35759 | 0.35759 | 0.35759 | 0.0 | 0.37 Other | | 0.05546 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443157908952, Press = -1.90480272001889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10451.792 -10451.792 -10524.621 -10524.621 281.85603 281.85603 27962.737 27962.737 3712.7314 3712.7314 24000 -10455.521 -10455.521 -10525.154 -10525.154 269.4874 269.4874 28067.019 28067.019 -2125.8844 -2125.8844 Loop time of 96.5081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.808 hours/ns, 10.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.021 | 96.021 | 96.021 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073987 | 0.073987 | 0.073987 | 0.0 | 0.08 Output | 0.00016927 | 0.00016927 | 0.00016927 | 0.0 | 0.00 Modify | 0.3581 | 0.3581 | 0.3581 | 0.0 | 0.37 Other | | 0.05518 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431926870478, Press = -3.53872646437812 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10455.521 -10455.521 -10525.154 -10525.154 269.4874 269.4874 28067.019 28067.019 -2125.8844 -2125.8844 25000 -10457.515 -10457.515 -10526.582 -10526.582 267.29441 267.29441 28004.834 28004.834 1149.3096 1149.3096 Loop time of 110.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.570 hours/ns, 9.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.48 | 109.48 | 109.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081095 | 0.081095 | 0.081095 | 0.0 | 0.07 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.42536 | 0.42536 | 0.42536 | 0.0 | 0.39 Other | | 0.06073 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40781160923, Press = -0.922245546902812 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10457.515 -10457.515 -10526.582 -10526.582 267.29441 267.29441 28004.834 28004.834 1149.3096 1149.3096 26000 -10454.186 -10454.186 -10523.531 -10523.531 268.37456 268.37456 28035.778 28035.778 -240.85603 -240.85603 Loop time of 113.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.458 hours/ns, 8.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.66 | 112.66 | 112.66 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083624 | 0.083624 | 0.083624 | 0.0 | 0.07 Output | 0.00016866 | 0.00016866 | 0.00016866 | 0.0 | 0.00 Modify | 0.44515 | 0.44515 | 0.44515 | 0.0 | 0.39 Other | | 0.06256 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346220655164, Press = -3.66080086412996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10454.186 -10454.186 -10523.531 -10523.531 268.37456 268.37456 28035.778 28035.778 -240.85603 -240.85603 27000 -10456.373 -10456.373 -10526.378 -10526.378 270.92434 270.92434 28029.263 28029.263 -169.11901 -169.11901 Loop time of 112.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.365 hours/ns, 8.856 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 | 112.32 | 112.32 | 112.32 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082498 | 0.082498 | 0.082498 | 0.0 | 0.07 Output | 0.00016942 | 0.00016942 | 0.00016942 | 0.0 | 0.00 Modify | 0.44304 | 0.44304 | 0.44304 | 0.0 | 0.39 Other | | 0.06306 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430191188768, Press = 0.0478406302417231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10456.373 -10456.373 -10526.378 -10526.378 270.92434 270.92434 28029.263 28029.263 -169.11901 -169.11901 28000 -10453.601 -10453.601 -10525.361 -10525.361 277.71946 277.71946 27987.872 27987.872 2102.0374 2102.0374 Loop time of 112.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.768 ns/day, 31.232 hours/ns, 8.894 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 | 111.85 | 111.85 | 111.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083475 | 0.083475 | 0.083475 | 0.0 | 0.07 Output | 0.00016929 | 0.00016929 | 0.00016929 | 0.0 | 0.00 Modify | 0.44177 | 0.44177 | 0.44177 | 0.0 | 0.39 Other | | 0.06423 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473853410665, Press = -6.05722952609167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10453.601 -10453.601 -10525.361 -10525.361 277.71946 277.71946 27987.872 27987.872 2102.0374 2102.0374 29000 -10457.999 -10457.999 -10528.309 -10528.309 272.10618 272.10618 28063.536 28063.536 -2251.4828 -2251.4828 Loop time of 112.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.276 hours/ns, 8.881 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 | 112 | 112 | 112 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083368 | 0.083368 | 0.083368 | 0.0 | 0.07 Output | 0.0001703 | 0.0001703 | 0.0001703 | 0.0 | 0.00 Modify | 0.44376 | 0.44376 | 0.44376 | 0.0 | 0.39 Other | | 0.06332 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410386838853, Press = 0.00133559817709095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10457.999 -10457.999 -10528.309 -10528.309 272.10618 272.10618 28063.536 28063.536 -2251.4828 -2251.4828 30000 -10456.928 -10456.928 -10525.952 -10525.952 267.12639 267.12639 27994.351 27994.351 1742.1432 1742.1432 Loop time of 111.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.002 hours/ns, 8.960 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 | 111.03 | 111.03 | 111.03 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08267 | 0.08267 | 0.08267 | 0.0 | 0.07 Output | 0.0001682 | 0.0001682 | 0.0001682 | 0.0 | 0.00 Modify | 0.43636 | 0.43636 | 0.43636 | 0.0 | 0.39 Other | | 0.06183 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404772363664, Press = -1.47602528806909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10456.928 -10456.928 -10525.952 -10525.952 267.12639 267.12639 27994.351 27994.351 1742.1432 1742.1432 31000 -10452.254 -10452.254 -10525.045 -10525.045 281.70896 281.70896 28055.159 28055.159 -1431.8442 -1431.8442 Loop time of 111.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.104 hours/ns, 8.931 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 | 111.39 | 111.39 | 111.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081639 | 0.081639 | 0.081639 | 0.0 | 0.07 Output | 0.00017319 | 0.00017319 | 0.00017319 | 0.0 | 0.00 Modify | 0.43863 | 0.43863 | 0.43863 | 0.0 | 0.39 Other | | 0.06256 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425573694211, Press = -2.17460107514982 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10452.254 -10452.254 -10525.045 -10525.045 281.70896 281.70896 28055.159 28055.159 -1431.8442 -1431.8442 32000 -10456.47 -10456.47 -10526.707 -10526.707 271.82217 271.82217 28001.542 28001.542 1194.168 1194.168 Loop time of 97.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.035 hours/ns, 10.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.836 | 96.836 | 96.836 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073882 | 0.073882 | 0.073882 | 0.0 | 0.08 Output | 0.00016894 | 0.00016894 | 0.00016894 | 0.0 | 0.00 Modify | 0.36191 | 0.36191 | 0.36191 | 0.0 | 0.37 Other | | 0.05497 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469498340479, Press = -0.198141675810674 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10456.47 -10456.47 -10526.707 -10526.707 271.82217 271.82217 28001.542 28001.542 1194.168 1194.168 33000 -10451.992 -10451.992 -10523.299 -10523.299 275.96501 275.96501 28059.408 28059.408 -1459.7462 -1459.7462 Loop time of 96.6316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.842 hours/ns, 10.349 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.147 | 96.147 | 96.147 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073157 | 0.073157 | 0.073157 | 0.0 | 0.08 Output | 0.00016781 | 0.00016781 | 0.00016781 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.37 Other | | 0.05455 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.529897966685, Press = -4.71614479371367 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10451.992 -10451.992 -10523.299 -10523.299 275.96501 275.96501 28059.408 28059.408 -1459.7462 -1459.7462 34000 -10455.823 -10455.823 -10525.992 -10525.992 271.56157 271.56157 28024.027 28024.027 72.551181 72.551181 Loop time of 96.5632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.823 hours/ns, 10.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.078 | 96.078 | 96.078 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072935 | 0.072935 | 0.072935 | 0.0 | 0.08 Output | 0.00020411 | 0.00020411 | 0.00020411 | 0.0 | 0.00 Modify | 0.35699 | 0.35699 | 0.35699 | 0.0 | 0.37 Other | | 0.05517 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.529409669376, Press = 1.33367426778376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10455.823 -10455.823 -10525.992 -10525.992 271.56157 271.56157 28024.027 28024.027 72.551181 72.551181 35000 -10453.642 -10453.642 -10525.036 -10525.036 276.30479 276.30479 28018.637 28018.637 511.68299 511.68299 Loop time of 108.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.154 hours/ns, 9.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.99 | 107.99 | 107.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079771 | 0.079771 | 0.079771 | 0.0 | 0.07 Output | 0.00016758 | 0.00016758 | 0.00016758 | 0.0 | 0.00 Modify | 0.42126 | 0.42126 | 0.42126 | 0.0 | 0.39 Other | | 0.06071 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.605524521923, Press = -2.50919551242414 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10453.642 -10453.642 -10525.036 -10525.036 276.30479 276.30479 28018.637 28018.637 511.68299 511.68299 36000 -10456.685 -10456.685 -10524.839 -10524.839 263.76237 263.76237 28038.393 28038.393 -653.26425 -653.26425 Loop time of 112.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.323 hours/ns, 8.868 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 | 112.17 | 112.17 | 112.17 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083219 | 0.083219 | 0.083219 | 0.0 | 0.07 Output | 0.00017029 | 0.00017029 | 0.00017029 | 0.0 | 0.00 Modify | 0.44765 | 0.44765 | 0.44765 | 0.0 | 0.40 Other | | 0.06302 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.641580456005, Press = -0.137243812380687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10456.685 -10456.685 -10524.839 -10524.839 263.76237 263.76237 28038.393 28038.393 -653.26425 -653.26425 37000 -10456.043 -10456.043 -10527.263 -10527.263 275.62929 275.62929 27999.269 27999.269 1378.7603 1378.7603 Loop time of 113.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.577 hours/ns, 8.797 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 | 113.09 | 113.09 | 113.09 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082534 | 0.082534 | 0.082534 | 0.0 | 0.07 Output | 0.00017018 | 0.00017018 | 0.00017018 | 0.0 | 0.00 Modify | 0.44382 | 0.44382 | 0.44382 | 0.0 | 0.39 Other | | 0.06311 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.655686852896, Press = -1.60895530924672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10456.043 -10456.043 -10527.263 -10527.263 275.62929 275.62929 27999.269 27999.269 1378.7603 1378.7603 38000 -10456.31 -10456.31 -10525.404 -10525.404 267.40244 267.40244 28078.353 28078.353 -2773.6646 -2773.6646 Loop time of 97.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.962 hours/ns, 10.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.573 | 96.573 | 96.573 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073773 | 0.073773 | 0.073773 | 0.0 | 0.08 Output | 0.00047622 | 0.00047622 | 0.00047622 | 0.0 | 0.00 Modify | 0.36006 | 0.36006 | 0.36006 | 0.0 | 0.37 Other | | 0.05608 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.617075064353, Press = -1.70128400577268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10456.31 -10456.31 -10525.404 -10525.404 267.40244 267.40244 28078.353 28078.353 -2773.6646 -2773.6646 39000 -10453.537 -10453.537 -10526.553 -10526.553 282.57858 282.57858 27966.101 27966.101 3468.8488 3468.8488 Loop time of 96.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.857 hours/ns, 10.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.195 | 96.195 | 96.195 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074138 | 0.074138 | 0.074138 | 0.0 | 0.08 Output | 0.00016916 | 0.00016916 | 0.00016916 | 0.0 | 0.00 Modify | 0.35848 | 0.35848 | 0.35848 | 0.0 | 0.37 Other | | 0.05588 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.616811359178, Press = 0.777873776124097 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10453.537 -10453.537 -10526.553 -10526.553 282.57858 282.57858 27966.101 27966.101 3468.8488 3468.8488 40000 -10457.681 -10457.681 -10527.377 -10527.377 269.73064 269.73064 28042.771 28042.771 -986.84217 -986.84217 Loop time of 96.6296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.842 hours/ns, 10.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.141 | 96.141 | 96.141 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074083 | 0.074083 | 0.074083 | 0.0 | 0.08 Output | 0.00016995 | 0.00016995 | 0.00016995 | 0.0 | 0.00 Modify | 0.35861 | 0.35861 | 0.35861 | 0.0 | 0.37 Other | | 0.0556 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.534551283758, Press = -1.62244270452923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10457.681 -10457.681 -10527.377 -10527.377 269.73064 269.73064 28042.771 28042.771 -986.84217 -986.84217 41000 -10455.263 -10455.263 -10526.762 -10526.762 276.70928 276.70928 28023.354 28023.354 145.97516 145.97516 Loop time of 96.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.819 hours/ns, 10.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.059 | 96.059 | 96.059 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073687 | 0.073687 | 0.073687 | 0.0 | 0.08 Output | 0.00017022 | 0.00017022 | 0.00017022 | 0.0 | 0.00 Modify | 0.35863 | 0.35863 | 0.35863 | 0.0 | 0.37 Other | | 0.05556 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.506813618417, Press = -0.237024503302603 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10455.263 -10455.263 -10526.762 -10526.762 276.70928 276.70928 28023.354 28023.354 145.97516 145.97516 42000 -10459.555 -10459.555 -10528.134 -10528.134 265.40772 265.40772 28017.297 28017.297 289.0132 289.0132 Loop time of 96.5148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.810 hours/ns, 10.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.027 | 96.027 | 96.027 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073674 | 0.073674 | 0.073674 | 0.0 | 0.08 Output | 0.00017105 | 0.00017105 | 0.00017105 | 0.0 | 0.00 Modify | 0.35831 | 0.35831 | 0.35831 | 0.0 | 0.37 Other | | 0.05568 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418283340738, Press = -1.54371009075172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10459.555 -10459.555 -10528.134 -10528.134 265.40772 265.40772 28017.297 28017.297 289.0132 289.0132 43000 -10454.67 -10454.67 -10525.446 -10525.446 273.90757 273.90757 28043.502 28043.502 -872.9307 -872.9307 Loop time of 110.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.815 hours/ns, 9.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.36 | 110.36 | 110.36 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081714 | 0.081714 | 0.081714 | 0.0 | 0.07 Output | 0.00021707 | 0.00021707 | 0.00021707 | 0.0 | 0.00 Modify | 0.43158 | 0.43158 | 0.43158 | 0.0 | 0.39 Other | | 0.06217 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399563318652, Press = 0.354056828961226 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10454.67 -10454.67 -10525.446 -10525.446 273.90757 273.90757 28043.502 28043.502 -872.9307 -872.9307 44000 -10457.908 -10457.908 -10525.199 -10525.199 260.42299 260.42299 27980.32 27980.32 2594.3074 2594.3074 Loop time of 107.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.865 hours/ns, 9.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.96 | 106.96 | 106.96 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080191 | 0.080191 | 0.080191 | 0.0 | 0.07 Output | 0.00023303 | 0.00023303 | 0.00023303 | 0.0 | 0.00 Modify | 0.41484 | 0.41484 | 0.41484 | 0.0 | 0.39 Other | | 0.06101 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39238603339, Press = -1.96533332631882 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10457.908 -10457.908 -10525.199 -10525.199 260.42299 260.42299 27980.32 27980.32 2594.3074 2594.3074 45000 -10453.604 -10453.604 -10524.389 -10524.389 273.94554 273.94554 28074.849 28074.849 -2403.3042 -2403.3042 Loop time of 100.924 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.035 hours/ns, 9.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.41 | 100.41 | 100.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075376 | 0.075376 | 0.075376 | 0.0 | 0.07 Output | 0.00016899 | 0.00016899 | 0.00016899 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.38 Other | | 0.05719 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377656156554, Press = -0.433851531025234 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10453.604 -10453.604 -10524.389 -10524.389 273.94554 273.94554 28074.849 28074.849 -2403.3042 -2403.3042 46000 -10455.199 -10455.199 -10526.966 -10526.966 277.74597 277.74597 27994.107 27994.107 1773.1703 1773.1703 Loop time of 96.2582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.738 hours/ns, 10.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.773 | 95.773 | 95.773 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073317 | 0.073317 | 0.073317 | 0.0 | 0.08 Output | 0.00017308 | 0.00017308 | 0.00017308 | 0.0 | 0.00 Modify | 0.35629 | 0.35629 | 0.35629 | 0.0 | 0.37 Other | | 0.05512 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388274336772, Press = -0.461033833076863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10455.199 -10455.199 -10526.966 -10526.966 277.74597 277.74597 27994.107 27994.107 1773.1703 1773.1703 47000 -10457.212 -10457.212 -10526.341 -10526.341 267.53677 267.53677 28060.274 28060.274 -1758.8393 -1758.8393 Loop time of 96.2147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.726 hours/ns, 10.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.73 | 95.73 | 95.73 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073382 | 0.073382 | 0.073382 | 0.0 | 0.08 Output | 0.00020276 | 0.00020276 | 0.00020276 | 0.0 | 0.00 Modify | 0.35582 | 0.35582 | 0.35582 | 0.0 | 0.37 Other | | 0.05533 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41254294078, Press = -1.44650186999023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10457.212 -10457.212 -10526.341 -10526.341 267.53677 267.53677 28060.274 28060.274 -1758.8393 -1758.8393 48000 -10455.637 -10455.637 -10526.077 -10526.077 272.61306 272.61306 28003.77 28003.77 1236.2339 1236.2339 Loop time of 96.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.789 hours/ns, 10.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.955 | 95.955 | 95.955 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073072 | 0.073072 | 0.073072 | 0.0 | 0.08 Output | 0.00016869 | 0.00016869 | 0.00016869 | 0.0 | 0.00 Modify | 0.35554 | 0.35554 | 0.35554 | 0.0 | 0.37 Other | | 0.0552 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406211263153, Press = 0.17422199463502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10455.637 -10455.637 -10526.077 -10526.077 272.61306 272.61306 28003.77 28003.77 1236.2339 1236.2339 49000 -10455.411 -10455.411 -10526.03 -10526.03 273.30437 273.30437 28033.239 28033.239 -258.38136 -258.38136 Loop time of 96.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.731 hours/ns, 10.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.748 | 95.748 | 95.748 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072334 | 0.072334 | 0.072334 | 0.0 | 0.08 Output | 0.00020657 | 0.00020657 | 0.00020657 | 0.0 | 0.00 Modify | 0.35533 | 0.35533 | 0.35533 | 0.0 | 0.37 Other | | 0.05537 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339068922293, Press = -1.49532909803511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10455.411 -10455.411 -10526.03 -10526.03 273.30437 273.30437 28033.239 28033.239 -258.38136 -258.38136 50000 -10456.768 -10456.768 -10529.188 -10529.188 280.27049 280.27049 28034.787 28034.787 -613.61816 -613.61816 Loop time of 96.3939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.776 hours/ns, 10.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.911 | 95.911 | 95.911 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072345 | 0.072345 | 0.072345 | 0.0 | 0.08 Output | 0.00016763 | 0.00016763 | 0.00016763 | 0.0 | 0.00 Modify | 0.35561 | 0.35561 | 0.35561 | 0.0 | 0.37 Other | | 0.05497 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.321909703538, Press = -0.339281243412564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10456.768 -10456.768 -10529.188 -10529.188 280.27049 280.27049 28034.787 28034.787 -613.61816 -613.61816 51000 -10458.28 -10458.28 -10527.398 -10527.398 267.49616 267.49616 28015.331 28015.331 361.40733 361.40733 Loop time of 96.6305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.842 hours/ns, 10.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.147 | 96.147 | 96.147 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072718 | 0.072718 | 0.072718 | 0.0 | 0.08 Output | 0.00017085 | 0.00017085 | 0.00017085 | 0.0 | 0.00 Modify | 0.35575 | 0.35575 | 0.35575 | 0.0 | 0.37 Other | | 0.05486 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.243300556223, Press = -0.908939415290667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10458.28 -10458.28 -10527.398 -10527.398 267.49616 267.49616 28015.331 28015.331 361.40733 361.40733 52000 -10456.529 -10456.529 -10526.193 -10526.193 269.60765 269.60765 28041.095 28041.095 -859.14657 -859.14657 Loop time of 97.1768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.994 hours/ns, 10.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.69 | 96.69 | 96.69 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073684 | 0.073684 | 0.073684 | 0.0 | 0.08 Output | 0.00017124 | 0.00017124 | 0.00017124 | 0.0 | 0.00 Modify | 0.35788 | 0.35788 | 0.35788 | 0.0 | 0.37 Other | | 0.05474 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273357514408, Press = -0.458613550719223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10456.529 -10456.529 -10526.193 -10526.193 269.60765 269.60765 28041.095 28041.095 -859.14657 -859.14657 53000 -10454.224 -10454.224 -10524.143 -10524.143 270.59214 270.59214 27988.614 27988.614 2305.7123 2305.7123 Loop time of 100.057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.794 hours/ns, 9.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.548 | 99.548 | 99.548 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075401 | 0.075401 | 0.075401 | 0.0 | 0.08 Output | 0.00017218 | 0.00017218 | 0.00017218 | 0.0 | 0.00 Modify | 0.37629 | 0.37629 | 0.37629 | 0.0 | 0.38 Other | | 0.05713 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.300870977453, Press = -0.859522648627147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10454.224 -10454.224 -10524.143 -10524.143 270.59214 270.59214 27988.614 27988.614 2305.7123 2305.7123 54000 -10458.031 -10458.031 -10529.046 -10529.046 274.83507 274.83507 28086.82 28086.82 -3630.5652 -3630.5652 Loop time of 112.901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.361 hours/ns, 8.857 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 | 112.31 | 112.31 | 112.31 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082973 | 0.082973 | 0.082973 | 0.0 | 0.07 Output | 0.00017099 | 0.00017099 | 0.00017099 | 0.0 | 0.00 Modify | 0.4458 | 0.4458 | 0.4458 | 0.0 | 0.39 Other | | 0.06378 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265733971631, Press = -1.28028365386114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10458.031 -10458.031 -10529.046 -10529.046 274.83507 274.83507 28086.82 28086.82 -3630.5652 -3630.5652 55000 -10454.569 -10454.569 -10525.824 -10525.824 275.76532 275.76532 27992.624 27992.624 1909.1053 1909.1053 Loop time of 103.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.706 hours/ns, 9.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.81 | 102.81 | 102.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0770.08 Output | 0.00019674 | 0.00019674 | 0.00019674 | 0.0 | 0.00 Modify | 0.38553 | 0.38553 | 0.38553 | 0.0 | 0.38 Other | | 0.05895 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900157451337, Press = 1.3980073037196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10445.063 -10445.063 -10521.424 -10521.424 295.52532 295.52532 27977.92 27977.92 3345.6285 3345.6285 56000 -10443.472 -10443.472 -10518.463 -10518.463 290.22392 290.22392 28064.668 28064.668 -1237.3566 -1237.3566 Loop time of 111.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.033 hours/ns, 8.951 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 | 111.14 | 111.14 | 111.14 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082726 | 0.082726 | 0.082726 | 0.0 | 0.07 Output | 0.00021499 | 0.00021499 | 0.00021499 | 0.0 | 0.00 Modify | 0.43494 | 0.43494 | 0.43494 | 0.0 | 0.39 Other | | 0.06276 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897977096568, Press = 1.60184917036872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10443.472 -10443.472 -10518.463 -10518.463 290.22392 290.22392 28064.668 28064.668 -1237.3566 -1237.3566 57000 -10446.485 -10446.485 -10520.769 -10520.769 287.4868 287.4868 28039.019 28039.019 -66.803652 -66.803652 Loop time of 104.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.079 hours/ns, 9.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.15 | 104.15 | 104.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078438 | 0.078438 | 0.078438 | 0.0 | 0.07 Output | 0.00020445 | 0.00020445 | 0.00020445 | 0.0 | 0.00 Modify | 0.3991 | 0.3991 | 0.3991 | 0.0 | 0.38 Other | | 0.05861 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870241493071, Press = 0.381130262567104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10446.485 -10446.485 -10520.769 -10520.769 287.4868 287.4868 28039.019 28039.019 -66.803652 -66.803652 58000 -10443.929 -10443.929 -10519.414 -10519.414 292.13288 292.13288 28026.812 28026.812 755.30978 755.30978 Loop time of 96.4883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.802 hours/ns, 10.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.003 | 96.003 | 96.003 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073694 | 0.073694 | 0.073694 | 0.0 | 0.08 Output | 0.00016891 | 0.00016891 | 0.00016891 | 0.0 | 0.00 Modify | 0.35562 | 0.35562 | 0.35562 | 0.0 | 0.37 Other | | 0.05538 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853297434891, Press = 1.1024556587765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10443.929 -10443.929 -10519.414 -10519.414 292.13288 292.13288 28026.812 28026.812 755.30978 755.30978 59000 -10446.504 -10446.504 -10522.624 -10522.624 294.59152 294.59152 28045.677 28045.677 -505.36535 -505.36535 Loop time of 96.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.776 hours/ns, 10.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.907 | 95.907 | 95.907 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07364 | 0.07364 | 0.07364 | 0.0 | 0.08 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.35525 | 0.35525 | 0.35525 | 0.0 | 0.37 Other | | 0.05575 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81929376511, Press = 1.28113953188157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10446.504 -10446.504 -10522.624 -10522.624 294.59152 294.59152 28045.677 28045.677 -505.36535 -505.36535 60000 -10441.642 -10441.642 -10519.093 -10519.093 299.74605 299.74605 28065.034 28065.034 -972.34556 -972.34556 Loop time of 102.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.571 hours/ns, 9.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.33 | 102.33 | 102.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077545 | 0.077545 | 0.077545 | 0.0 | 0.08 Output | 0.00023281 | 0.00023281 | 0.00023281 | 0.0 | 0.00 Modify | 0.38905 | 0.38905 | 0.38905 | 0.0 | 0.38 Other | | 0.0587 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844986512944, Press = -0.326476692436986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10441.642 -10441.642 -10519.093 -10519.093 299.74605 299.74605 28065.034 28065.034 -972.34556 -972.34556 61000 -10447.4 -10447.4 -10522.414 -10522.414 290.3099 290.3099 27987.709 27987.709 2689.8154 2689.8154 Loop time of 101.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.075 hours/ns, 9.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.55 | 100.55 | 100.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076547 | 0.076547 | 0.076547 | 0.0 | 0.08 Output | 0.00016998 | 0.00016998 | 0.00016998 | 0.0 | 0.00 Modify | 0.38088 | 0.38088 | 0.38088 | 0.0 | 0.38 Other | | 0.0576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845361527053, Press = 0.866026475606257 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10447.4 -10447.4 -10522.414 -10522.414 290.3099 290.3099 27987.709 27987.709 2689.8154 2689.8154 62000 -10443.603 -10443.603 -10520.219 -10520.219 296.51425 296.51425 28061.744 28061.744 -1240.4931 -1240.4931 Loop time of 99.3617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.600 hours/ns, 10.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.86 | 98.86 | 98.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07414 | 0.07414 | 0.07414 | 0.0 | 0.07 Output | 0.0002617 | 0.0002617 | 0.0002617 | 0.0 | 0.00 Modify | 0.36991 | 0.36991 | 0.36991 | 0.0 | 0.37 Other | | 0.05738 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829309409814, Press = 1.48671860237407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10443.603 -10443.603 -10520.219 -10520.219 296.51425 296.51425 28061.744 28061.744 -1240.4931 -1240.4931 63000 -10446.077 -10446.077 -10521.39 -10521.39 291.46997 291.46997 28054.118 28054.118 -797.668 -797.668 Loop time of 98.3363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.316 hours/ns, 10.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.84 | 97.84 | 97.84 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075149 | 0.075149 | 0.075149 | 0.0 | 0.08 Output | 0.000179 | 0.000179 | 0.000179 | 0.0 | 0.00 Modify | 0.3646 | 0.3646 | 0.3646 | 0.0 | 0.37 Other | | 0.05661 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792883767517, Press = 0.267708918389978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10446.077 -10446.077 -10521.39 -10521.39 291.46997 291.46997 28054.118 28054.118 -797.668 -797.668 64000 -10445.362 -10445.362 -10521.11 -10521.11 293.15349 293.15349 28024.884 28024.884 725.22363 725.22363 Loop time of 109.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.420 hours/ns, 9.131 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 | 108.95 | 108.95 | 108.95 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081537 | 0.081537 | 0.081537 | 0.0 | 0.07 Output | 0.00017123 | 0.00017123 | 0.00017123 | 0.0 | 0.00 Modify | 0.42351 | 0.42351 | 0.42351 | 0.0 | 0.39 Other | | 0.06192 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791916044911, Press = 0.740929744431432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10445.362 -10445.362 -10521.11 -10521.11 293.15349 293.15349 28024.884 28024.884 725.22363 725.22363 65000 -10441.309 -10441.309 -10517.892 -10517.892 296.38442 296.38442 28044.705 28044.705 109.16011 109.16011 Loop time of 96.6988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.861 hours/ns, 10.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.212 | 96.212 | 96.212 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074029 | 0.074029 | 0.074029 | 0.0 | 0.08 Output | 0.00016978 | 0.00016978 | 0.00016978 | 0.0 | 0.00 Modify | 0.35735 | 0.35735 | 0.35735 | 0.0 | 0.37 Other | | 0.05475 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81242130637, Press = 0.927707376316977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10441.309 -10441.309 -10517.892 -10517.892 296.38442 296.38442 28044.705 28044.705 109.16011 109.16011 66000 -10445.68 -10445.68 -10519.313 -10519.313 284.96562 284.96562 28043.846 28043.846 -207.25172 -207.25172 Loop time of 103.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.827 hours/ns, 9.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.25 | 103.25 | 103.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078119 | 0.078119 | 0.078119 | 0.0 | 0.08 Output | 0.00022826 | 0.00022826 | 0.00022826 | 0.0 | 0.00 Modify | 0.39199 | 0.39199 | 0.39199 | 0.0 | 0.38 Other | | 0.05853 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842985203806, Press = 0.683446776739907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10445.68 -10445.68 -10519.313 -10519.313 284.96562 284.96562 28043.846 28043.846 -207.25172 -207.25172 67000 -10441.375 -10441.375 -10518.433 -10518.433 298.22502 298.22502 28039.862 28039.862 322.99187 322.99187 Loop time of 111.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.868 hours/ns, 8.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.55 | 110.55 | 110.55 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082784 | 0.082784 | 0.082784 | 0.0 | 0.07 Output | 0.00017336 | 0.00017336 | 0.00017336 | 0.0 | 0.00 Modify | 0.43431 | 0.43431 | 0.43431 | 0.0 | 0.39 Other | | 0.06149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88517339405, Press = 0.418128164078509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10441.375 -10441.375 -10518.433 -10518.433 298.22502 298.22502 28039.862 28039.862 322.99187 322.99187 68000 -10446.472 -10446.472 -10521.666 -10521.666 291.00816 291.00816 28011.81 28011.81 1454.4647 1454.4647 Loop time of 96.2634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.740 hours/ns, 10.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.778 | 95.778 | 95.778 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073439 | 0.073439 | 0.073439 | 0.0 | 0.08 Output | 0.00017152 | 0.00017152 | 0.00017152 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 0.37 Other | | 0.05544 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115968 ave 115968 max 115968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115968 Ave neighs/atom = 57.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905272196192, Press = 1.25141268869787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10446.472 -10446.472 -10521.666 -10521.666 291.00816 291.00816 28011.81 28011.81 1454.4647 1454.4647 69000 -10441.783 -10441.783 -10518.182 -10518.182 295.67127 295.67127 28101.74 28101.74 -3007.4545 -3007.4545 Loop time of 96.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.775 hours/ns, 10.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.904 | 95.904 | 95.904 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073751 | 0.073751 | 0.073751 | 0.0 | 0.08 Output | 0.00046908 | 0.00046908 | 0.00046908 | 0.0 | 0.00 Modify | 0.35586 | 0.35586 | 0.35586 | 0.0 | 0.37 Other | | 0.05563 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115970 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 57.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941302347368, Press = 1.0366470428683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10441.783 -10441.783 -10518.182 -10518.182 295.67127 295.67127 28101.74 28101.74 -3007.4545 -3007.4545 70000 -10446.31 -10446.31 -10521.457 -10521.457 290.82931 290.82931 28037.803 28037.803 101.88005 101.88005 Loop time of 96.4804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.800 hours/ns, 10.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.995 | 95.995 | 95.995 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073955 | 0.073955 | 0.073955 | 0.0 | 0.08 Output | 0.00020478 | 0.00020478 | 0.00020478 | 0.0 | 0.00 Modify | 0.35611 | 0.35611 | 0.35611 | 0.0 | 0.37 Other | | 0.05489 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973801439974, Press = -0.339571299444952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10446.31 -10446.31 -10521.457 -10521.457 290.82931 290.82931 28037.803 28037.803 101.88005 101.88005 71000 -10443.53 -10443.53 -10519.88 -10519.88 295.48531 295.48531 28019.162 28019.162 1314.4648 1314.4648 Loop time of 100.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.888 hours/ns, 9.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.887 | 99.887 | 99.887 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076128 | 0.076128 | 0.076128 | 0.0 | 0.08 Output | 0.00021653 | 0.00021653 | 0.00021653 | 0.0 | 0.00 Modify | 0.37661 | 0.37661 | 0.37661 | 0.0 | 0.38 Other | | 0.05717 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.978416825062, Press = 0.932188904016782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10443.53 -10443.53 -10519.88 -10519.88 295.48531 295.48531 28019.162 28019.162 1314.4648 1314.4648 72000 -10447.459 -10447.459 -10522.681 -10522.681 291.11912 291.11912 28056.844 28056.844 -1233.8621 -1233.8621 Loop time of 104.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.904 hours/ns, 9.610 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 | 103.52 | 103.52 | 103.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078229 | 0.078229 | 0.078229 | 0.0 | 0.08 Output | 0.00017225 | 0.00017225 | 0.00017225 | 0.0 | 0.00 Modify | 0.39475 | 0.39475 | 0.39475 | 0.0 | 0.38 Other | | 0.05868 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982638668526, Press = 0.746486326075998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10447.459 -10447.459 -10522.681 -10522.681 291.11912 291.11912 28056.844 28056.844 -1233.8621 -1233.8621 73000 -10443.236 -10443.236 -10517.816 -10517.816 288.63308 288.63308 28042.884 28042.884 45.626961 45.626961 Loop time of 96.3979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.777 hours/ns, 10.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.912 | 95.912 | 95.912 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073258 | 0.073258 | 0.073258 | 0.0 | 0.08 Output | 0.00016908 | 0.00016908 | 0.00016908 | 0.0 | 0.00 Modify | 0.35767 | 0.35767 | 0.35767 | 0.0 | 0.37 Other | | 0.05526 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965788480213, Press = 0.290824708992161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10443.236 -10443.236 -10517.816 -10517.816 288.63308 288.63308 28042.884 28042.884 45.626961 45.626961 74000 -10449.637 -10449.637 -10524.59 -10524.59 290.07536 290.07536 28003.961 28003.961 1590.2114 1590.2114 Loop time of 108.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.268 hours/ns, 9.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.4 | 108.4 | 108.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081504 | 0.081504 | 0.081504 | 0.0 | 0.07 Output | 0.00017011 | 0.00017011 | 0.00017011 | 0.0 | 0.00 Modify | 0.42391 | 0.42391 | 0.42391 | 0.0 | 0.39 Other | | 0.0619 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950819457502, Press = 1.05259334563413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10449.637 -10449.637 -10524.59 -10524.59 290.07536 290.07536 28003.961 28003.961 1590.2114 1590.2114 75000 -10443.973 -10443.973 -10521.469 -10521.469 299.91839 299.91839 28103.174 28103.174 -3364.7755 -3364.7755 Loop time of 98.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.423 hours/ns, 10.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.22 | 98.22 | 98.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076763 | 0.076763 | 0.076763 | 0.0 | 0.08 Output | 0.00017103 | 0.00017103 | 0.00017103 | 0.0 | 0.00 Modify | 0.37066 | 0.37066 | 0.37066 | 0.0 | 0.38 Other | | 0.05732 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931627913702, Press = 1.14217502890142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10443.973 -10443.973 -10521.469 -10521.469 299.91839 299.91839 28103.174 28103.174 -3364.7755 -3364.7755 76000 -10450.283 -10450.283 -10523.326 -10523.326 282.6848 282.6848 28038.641 28038.641 -287.77458 -287.77458 Loop time of 97.4229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.062 hours/ns, 10.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.93 | 96.93 | 96.93 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07588 | 0.07588 | 0.07588 | 0.0 | 0.08 Output | 0.00017002 | 0.00017002 | 0.00017002 | 0.0 | 0.00 Modify | 0.36061 | 0.36061 | 0.36061 | 0.0 | 0.37 Other | | 0.05626 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902651786768, Press = -0.249605474675269 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10450.283 -10450.283 -10523.326 -10523.326 282.6848 282.6848 28038.641 28038.641 -287.77458 -287.77458 77000 -10444.803 -10444.803 -10520.245 -10520.245 291.9669 291.9669 28016.305 28016.305 1426.2374 1426.2374 Loop time of 97.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.958 hours/ns, 10.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.557 | 96.557 | 96.557 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075857 | 0.075857 | 0.075857 | 0.0 | 0.08 Output | 0.00017035 | 0.00017035 | 0.00017035 | 0.0 | 0.00 Modify | 0.36063 | 0.36063 | 0.36063 | 0.0 | 0.37 Other | | 0.05598 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869392613128, Press = 0.753795843346367 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10444.803 -10444.803 -10520.245 -10520.245 291.9669 291.9669 28016.305 28016.305 1426.2374 1426.2374 78000 -10445.852 -10445.852 -10518.353 -10518.353 280.58752 280.58752 28060.014 28060.014 -695.43372 -695.43372 Loop time of 96.9246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.923 hours/ns, 10.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.433 | 96.433 | 96.433 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075667 | 0.075667 | 0.075667 | 0.0 | 0.08 Output | 0.00016989 | 0.00016989 | 0.00016989 | 0.0 | 0.00 Modify | 0.35991 | 0.35991 | 0.35991 | 0.0 | 0.37 Other | | 0.05623 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865353128072, Press = 0.815512190265944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10445.852 -10445.852 -10518.353 -10518.353 280.58752 280.58752 28060.014 28060.014 -695.43372 -695.43372 79000 -10441.127 -10441.127 -10519.728 -10519.728 304.19692 304.19692 28051.918 28051.918 -421.00865 -421.00865 Loop time of 96.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.865 hours/ns, 10.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.222 | 96.222 | 96.222 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075541 | 0.075541 | 0.075541 | 0.0 | 0.08 Output | 0.00017189 | 0.00017189 | 0.00017189 | 0.0 | 0.00 Modify | 0.3588 | 0.3588 | 0.3588 | 0.0 | 0.37 Other | | 0.05607 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891139444235, Press = -0.0115103370773622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10441.127 -10441.127 -10519.728 -10519.728 304.19692 304.19692 28051.918 28051.918 -421.00865 -421.00865 80000 -10446.143 -10446.143 -10520.343 -10520.343 287.16305 287.16305 28009.131 28009.131 1636.1677 1636.1677 Loop time of 96.6667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.852 hours/ns, 10.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.176 | 96.176 | 96.176 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075292 | 0.075292 | 0.075292 | 0.0 | 0.08 Output | 0.00017254 | 0.00017254 | 0.00017254 | 0.0 | 0.00 Modify | 0.35914 | 0.35914 | 0.35914 | 0.0 | 0.37 Other | | 0.05579 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89954880888, Press = 0.794078544998238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10446.143 -10446.143 -10520.343 -10520.343 287.16305 287.16305 28009.131 28009.131 1636.1677 1636.1677 81000 -10444.319 -10444.319 -10519.727 -10519.727 291.83495 291.83495 28068.843 28068.843 -1472.4046 -1472.4046 Loop time of 96.6802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.856 hours/ns, 10.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.19 | 96.19 | 96.19 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07542 | 0.07542 | 0.07542 | 0.0 | 0.08 Output | 0.00017046 | 0.00017046 | 0.00017046 | 0.0 | 0.00 Modify | 0.3582 | 0.3582 | 0.3582 | 0.0 | 0.37 Other | | 0.0564 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902998584135, Press = 0.883373134577865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10444.319 -10444.319 -10519.727 -10519.727 291.83495 291.83495 28068.843 28068.843 -1472.4046 -1472.4046 82000 -10445.553 -10445.553 -10521.64 -10521.64 294.46204 294.46204 28051.691 28051.691 -720.37033 -720.37033 Loop time of 96.4501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.792 hours/ns, 10.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.96 | 95.96 | 95.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075192 | 0.075192 | 0.075192 | 0.0 | 0.08 Output | 0.00016981 | 0.00016981 | 0.00016981 | 0.0 | 0.00 Modify | 0.35859 | 0.35859 | 0.35859 | 0.0 | 0.37 Other | | 0.05639 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918064862102, Press = -0.0475770289097731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10445.553 -10445.553 -10521.64 -10521.64 294.46204 294.46204 28051.691 28051.691 -720.37033 -720.37033 83000 -10447.562 -10447.562 -10522.912 -10522.912 291.61281 291.61281 28002.394 28002.394 1910.09 1910.09 Loop time of 96.3334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.759 hours/ns, 10.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.844 | 95.844 | 95.844 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074703 | 0.074703 | 0.074703 | 0.0 | 0.08 Output | 0.00017481 | 0.00017481 | 0.00017481 | 0.0 | 0.00 Modify | 0.35858 | 0.35858 | 0.35858 | 0.0 | 0.37 Other | | 0.05633 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930025903991, Press = 0.64537558412009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10447.562 -10447.562 -10522.912 -10522.912 291.61281 291.61281 28002.394 28002.394 1910.09 1910.09 84000 -10443.766 -10443.766 -10519.373 -10519.373 292.60643 292.60643 28072.271 28072.271 -1537.241 -1537.241 Loop time of 96.4845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.801 hours/ns, 10.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.994 | 95.994 | 95.994 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074673 | 0.074673 | 0.074673 | 0.0 | 0.08 Output | 0.00017181 | 0.00017181 | 0.00017181 | 0.0 | 0.00 Modify | 0.35882 | 0.35882 | 0.35882 | 0.0 | 0.37 Other | | 0.05659 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90770998111, Press = 1.19326464277863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10443.766 -10443.766 -10519.373 -10519.373 292.60643 292.60643 28072.271 28072.271 -1537.241 -1537.241 85000 -10448.238 -10448.238 -10521.642 -10521.642 284.0799 284.0799 28064.692 28064.692 -1449.1672 -1449.1672 Loop time of 96.4019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.778 hours/ns, 10.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.912 | 95.912 | 95.912 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07515 | 0.07515 | 0.07515 | 0.0 | 0.08 Output | 0.00017295 | 0.00017295 | 0.00017295 | 0.0 | 0.00 Modify | 0.35831 | 0.35831 | 0.35831 | 0.0 | 0.37 Other | | 0.05643 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880460274001, Press = -0.518646213354157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10448.238 -10448.238 -10521.642 -10521.642 284.0799 284.0799 28064.692 28064.692 -1449.1672 -1449.1672 86000 -10446.098 -10446.098 -10518.884 -10518.884 281.68796 281.68796 28006.827 28006.827 1995.9911 1995.9911 Loop time of 96.6971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.860 hours/ns, 10.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.207 | 96.207 | 96.207 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075415 | 0.075415 | 0.075415 | 0.0 | 0.08 Output | 0.00017163 | 0.00017163 | 0.00017163 | 0.0 | 0.00 Modify | 0.3582 | 0.3582 | 0.3582 | 0.0 | 0.37 Other | | 0.05626 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883509109975, Press = 0.598579795595072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10446.098 -10446.098 -10518.884 -10518.884 281.68796 281.68796 28006.827 28006.827 1995.9911 1995.9911 87000 -10449.165 -10449.165 -10522.606 -10522.606 284.22258 284.22258 28040.786 28040.786 -277.79149 -277.79149 Loop time of 96.3342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.760 hours/ns, 10.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.844 | 95.844 | 95.844 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074979 | 0.074979 | 0.074979 | 0.0 | 0.08 Output | 0.00017261 | 0.00017261 | 0.00017261 | 0.0 | 0.00 Modify | 0.35879 | 0.35879 | 0.35879 | 0.0 | 0.37 Other | | 0.05603 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868750226345, Press = 0.607084195981437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10449.165 -10449.165 -10522.606 -10522.606 284.22258 284.22258 28040.786 28040.786 -277.79149 -277.79149 88000 -10443.564 -10443.564 -10520.994 -10520.994 299.66002 299.66002 28053.612 28053.612 -649.22069 -649.22069 Loop time of 96.3325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.759 hours/ns, 10.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.843 | 95.843 | 95.843 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074824 | 0.074824 | 0.074824 | 0.0 | 0.08 Output | 0.00017038 | 0.00017038 | 0.00017038 | 0.0 | 0.00 Modify | 0.35768 | 0.35768 | 0.35768 | 0.0 | 0.37 Other | | 0.05658 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856708456895, Press = 0.289547892106643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10443.564 -10443.564 -10520.994 -10520.994 299.66002 299.66002 28053.612 28053.612 -649.22069 -649.22069 89000 -10447.049 -10447.049 -10523.07 -10523.07 294.20809 294.20809 28021.642 28021.642 994.00808 994.00808 Loop time of 104.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.933 hours/ns, 9.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078014 | 0.078014 | 0.078014 | 0.0 | 0.07 Output | 0.00016879 | 0.00016879 | 0.00016879 | 0.0 | 0.00 Modify | 0.3983 | 0.3983 | 0.3983 | 0.0 | 0.38 Other | | 0.05941 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845197592655, Press = 0.423704717641353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10447.049 -10447.049 -10523.07 -10523.07 294.20809 294.20809 28021.642 28021.642 994.00808 994.00808 90000 -10439.738 -10439.738 -10516.406 -10516.406 296.71355 296.71355 28053.133 28053.133 -93.987338 -93.987338 Loop time of 96.1388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.705 hours/ns, 10.402 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.655 | 95.655 | 95.655 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072529 | 0.072529 | 0.072529 | 0.0 | 0.08 Output | 0.00016718 | 0.00016718 | 0.00016718 | 0.0 | 0.00 Modify | 0.35508 | 0.35508 | 0.35508 | 0.0 | 0.37 Other | | 0.05603 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865069590304, Press = 1.01643936163516 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10439.738 -10439.738 -10516.406 -10516.406 296.71355 296.71355 28053.133 28053.133 -93.987338 -93.987338 91000 -10446.164 -10446.164 -10520.339 -10520.339 287.06719 287.06719 28068.404 28068.404 -1509.1314 -1509.1314 Loop time of 104.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 29.000 hours/ns, 9.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.86 | 103.86 | 103.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077872 | 0.077872 | 0.077872 | 0.0 | 0.07 Output | 0.00016979 | 0.00016979 | 0.00016979 | 0.0 | 0.00 Modify | 0.40013 | 0.40013 | 0.40013 | 0.0 | 0.38 Other | | 0.05914 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883870641189, Press = 0.113873362916484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10446.164 -10446.164 -10520.339 -10520.339 287.06719 287.06719 28068.404 28068.404 -1509.1314 -1509.1314 92000 -10441.33 -10441.33 -10518.982 -10518.982 300.5194 300.5194 28006.152 28006.152 2142.6039 2142.6039 Loop time of 108.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.094 hours/ns, 9.230 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 | 107.78 | 107.78 | 107.78 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082491 | 0.082491 | 0.082491 | 0.0 | 0.08 Output | 0.00021868 | 0.00021868 | 0.00021868 | 0.0 | 0.00 Modify | 0.41866 | 0.41866 | 0.41866 | 0.0 | 0.39 Other | | 0.06092 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905737865357, Press = 0.194864816920957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10441.33 -10441.33 -10518.982 -10518.982 300.5194 300.5194 28006.152 28006.152 2142.6039 2142.6039 93000 -10445.515 -10445.515 -10520.811 -10520.811 291.40388 291.40388 28043.504 28043.504 -132.98306 -132.98306 Loop time of 113.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.552 hours/ns, 8.804 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 | 112.99 | 112.99 | 112.99 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085923 | 0.085923 | 0.085923 | 0.0 | 0.08 Output | 0.00016781 | 0.00016781 | 0.00016781 | 0.0 | 0.00 Modify | 0.44831 | 0.44831 | 0.44831 | 0.0 | 0.39 Other | | 0.06307 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907261479411, Press = 1.18379610814042 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10445.515 -10445.515 -10520.811 -10520.811 291.40388 291.40388 28043.504 28043.504 -132.98306 -132.98306 94000 -10443.564 -10443.564 -10517.637 -10517.637 286.6702 286.6702 28070.757 28070.757 -1300.1095 -1300.1095 Loop time of 97.8255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.174 hours/ns, 10.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.331 | 97.331 | 97.331 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073905 | 0.073905 | 0.073905 | 0.0 | 0.08 Output | 0.00017012 | 0.00017012 | 0.00017012 | 0.0 | 0.00 Modify | 0.36409 | 0.36409 | 0.36409 | 0.0 | 0.37 Other | | 0.05619 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888742676311, Press = 0.161188037938194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10443.564 -10443.564 -10517.637 -10517.637 286.6702 286.6702 28070.757 28070.757 -1300.1095 -1300.1095 95000 -10446.315 -10446.315 -10520.694 -10520.694 287.85622 287.85622 28022.372 28022.372 899.51543 899.51543 Loop time of 113.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 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 | 112.88 | 112.88 | 112.88 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08478 | 0.08478 | 0.08478 | 0.0 | 0.07 Output | 0.00016891 | 0.00016891 | 0.00016891 | 0.0 | 0.00 Modify | 0.4472 | 0.4472 | 0.4472 | 0.0 | 0.39 Other | | 0.06377 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866755674982, Press = 0.227333823840855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10446.315 -10446.315 -10520.694 -10520.694 287.85622 287.85622 28022.372 28022.372 899.51543 899.51543 96000 -10447.358 -10447.358 -10522.212 -10522.212 289.69102 289.69102 28037.857 28037.857 -72.929398 -72.929398 Loop time of 112.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.330 hours/ns, 8.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.19 | 112.19 | 112.19 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084452 | 0.084452 | 0.084452 | 0.0 | 0.07 Output | 0.00021314 | 0.00021314 | 0.00021314 | 0.0 | 0.00 Modify | 0.44482 | 0.44482 | 0.44482 | 0.0 | 0.39 Other | | 0.06287 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855197093198, Press = 0.688170951887631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10447.358 -10447.358 -10522.212 -10522.212 289.69102 289.69102 28037.857 28037.857 -72.929398 -72.929398 97000 -10442.578 -10442.578 -10519.852 -10519.852 299.05926 299.05926 28066.361 28066.361 -1350.497 -1350.497 Loop time of 113.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.427 hours/ns, 8.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.55 | 112.55 | 112.55 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084373 | 0.084373 | 0.084373 | 0.0 | 0.07 Output | 0.00017035 | 0.00017035 | 0.00017035 | 0.0 | 0.00 Modify | 0.44498 | 0.44498 | 0.44498 | 0.0 | 0.39 Other | | 0.0629 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858849693216, Press = 0.249236687461689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10442.578 -10442.578 -10519.852 -10519.852 299.05926 299.05926 28066.361 28066.361 -1350.497 -1350.497 98000 -10446.395 -10446.395 -10519.231 -10519.231 281.8799 281.8799 27998.729 27998.729 2279.8668 2279.8668 Loop time of 112.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.280 hours/ns, 8.880 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 | 112.02 | 112.02 | 112.02 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084224 | 0.084224 | 0.084224 | 0.0 | 0.07 Output | 0.00016838 | 0.00016838 | 0.00016838 | 0.0 | 0.00 Modify | 0.44059 | 0.44059 | 0.44059 | 0.0 | 0.39 Other | | 0.06242 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87383011325, Press = -0.0300901827359312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10446.395 -10446.395 -10519.231 -10519.231 281.8799 281.8799 27998.729 27998.729 2279.8668 2279.8668 99000 -10440.446 -10440.446 -10518.466 -10518.466 301.94406 301.94406 28027.515 28027.515 1046.5629 1046.5629 Loop time of 113.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.590 hours/ns, 8.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.13 | 113.13 | 113.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084804 | 0.084804 | 0.084804 | 0.0 | 0.07 Output | 0.00016751 | 0.00016751 | 0.00016751 | 0.0 | 0.00 Modify | 0.44431 | 0.44431 | 0.44431 | 0.0 | 0.39 Other | | 0.06273 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897075534186, Press = 1.35779555223282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10440.446 -10440.446 -10518.466 -10518.466 301.94406 301.94406 28027.515 28027.515 1046.5629 1046.5629 100000 -10446.106 -10446.106 -10519.669 -10519.669 284.69905 284.69905 28070.335 28070.335 -1404.5263 -1404.5263 Loop time of 105.214 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.226 hours/ns, 9.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.67 | 104.67 | 104.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079536 | 0.079536 | 0.079536 | 0.0 | 0.08 Output | 0.0004796 | 0.0004796 | 0.0004796 | 0.0 | 0.00 Modify | 0.40544 | 0.40544 | 0.40544 | 0.0 | 0.39 Other | | 0.05934 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910469407022, Press = 0.279980213934842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10446.106 -10446.106 -10519.669 -10519.669 284.69905 284.69905 28070.335 28070.335 -1404.5263 -1404.5263 101000 -10443.676 -10443.676 -10519.362 -10519.362 292.91198 292.91198 28028.337 28028.337 879.37463 879.37463 Loop time of 109.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.370 hours/ns, 9.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.76 | 108.76 | 108.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08153 | 0.08153 | 0.08153 | 0.0 | 0.07 Output | 0.00021282 | 0.00021282 | 0.00021282 | 0.0 | 0.00 Modify | 0.42522 | 0.42522 | 0.42522 | 0.0 | 0.39 Other | | 0.06149 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938456120914, Press = 0.266213925508728 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10443.676 -10443.676 -10519.362 -10519.362 292.91198 292.91198 28028.337 28028.337 879.37463 879.37463 102000 -10446.609 -10446.609 -10521.799 -10521.799 290.99258 290.99258 28043.409 28043.409 -272.20899 -272.20899 Loop time of 96.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.850 hours/ns, 10.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.166 | 96.166 | 96.166 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074626 | 0.074626 | 0.074626 | 0.0 | 0.08 Output | 0.00017114 | 0.00017114 | 0.00017114 | 0.0 | 0.00 Modify | 0.36094 | 0.36094 | 0.36094 | 0.0 | 0.37 Other | | 0.05621 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960046135727, Press = 0.692492695399375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10446.609 -10446.609 -10521.799 -10521.799 290.99258 290.99258 28043.409 28043.409 -272.20899 -272.20899 103000 -10444.319 -10444.319 -10518.731 -10518.731 287.98365 287.98365 28059.153 28059.153 -897.65883 -897.65883 Loop time of 96.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.890 hours/ns, 10.330 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 | 96.314 | 96.314 | 96.314 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075105 | 0.075105 | 0.075105 | 0.0 | 0.08 Output | 0.00017009 | 0.00017009 | 0.00017009 | 0.0 | 0.00 Modify | 0.36082 | 0.36082 | 0.36082 | 0.0 | 0.37 Other | | 0.05547 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 28040.797016996 LAMMPS calculation completed