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 = 5.4309995 5.4309995 5.4309995 Created orthogonal box = (0 0 0) to (54.309995 54.309995 54.309995) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.309995 54.309995 54.309995) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160191.437927777 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_050147023220_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.539 -36695.539 -37040 -37040 333.15 333.15 160191.44 160191.44 2296.7882 2296.7882 1000 -36317.824 -36317.824 -36680.569 -36680.569 350.83382 350.83382 162006.03 162006.03 -709.18817 -709.18817 Loop time of 58.6851 on 1 procs for 1000 steps with 8000 atoms Performance: 1.472 ns/day, 16.301 hours/ns, 17.040 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.079 | 58.079 | 58.079 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062198 | 0.062198 | 0.062198 | 0.0 | 0.11 Output | 0.00023117 | 0.00023117 | 0.00023117 | 0.0 | 0.00 Modify | 0.48616 | 0.48616 | 0.48616 | 0.0 | 0.83 Other | | 0.05736 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36317.824 -36317.824 -36680.569 -36680.569 350.83382 350.83382 162006.03 162006.03 -709.18817 -709.18817 2000 -36356.964 -36356.964 -36690.99 -36690.99 323.0582 323.0582 161837.95 161837.95 -70.12494 -70.12494 Loop time of 82.4772 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.910 hours/ns, 12.125 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.869 | 81.869 | 81.869 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098989 | 0.098989 | 0.098989 | 0.0 | 0.12 Output | 0.00010999 | 0.00010999 | 0.00010999 | 0.0 | 0.00 Modify | 0.45139 | 0.45139 | 0.45139 | 0.0 | 0.55 Other | | 0.05767 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581262 ave 581262 max 581262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581262 Ave neighs/atom = 72.65775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36356.964 -36356.964 -36690.99 -36690.99 323.0582 323.0582 161837.95 161837.95 -70.12494 -70.12494 3000 -36337.594 -36337.594 -36693.146 -36693.146 343.87672 343.87672 161813.86 161813.86 255.329 255.329 Loop time of 76.1825 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.162 hours/ns, 13.126 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.594 | 75.594 | 75.594 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035692 | 0.035692 | 0.035692 | 0.0 | 0.05 Output | 0.00011901 | 0.00011901 | 0.00011901 | 0.0 | 0.00 Modify | 0.48567 | 0.48567 | 0.48567 | 0.0 | 0.64 Other | | 0.0675 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581888 ave 581888 max 581888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581888 Ave neighs/atom = 72.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36337.594 -36337.594 -36693.146 -36693.146 343.87672 343.87672 161813.86 161813.86 255.329 255.329 4000 -36343.723 -36343.723 -36687.056 -36687.056 332.05886 332.05886 161858.62 161858.62 -51.587928 -51.587928 Loop time of 67.0779 on 1 procs for 1000 steps with 8000 atoms Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.484 | 66.484 | 66.484 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057075 | 0.057075 | 0.057075 | 0.0 | 0.09 Output | 0.0001174 | 0.0001174 | 0.0001174 | 0.0 | 0.00 Modify | 0.48082 | 0.48082 | 0.48082 | 0.0 | 0.72 Other | | 0.05566 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581856 ave 581856 max 581856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581856 Ave neighs/atom = 72.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36343.723 -36343.723 -36687.056 -36687.056 332.05886 332.05886 161858.62 161858.62 -51.587928 -51.587928 5000 -36346.201 -36346.201 -36690.015 -36690.015 332.52341 332.52341 161872.4 161872.4 -162.77999 -162.77999 Loop time of 83.6405 on 1 procs for 1000 steps with 8000 atoms Performance: 1.033 ns/day, 23.233 hours/ns, 11.956 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.981 | 82.981 | 82.981 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064381 | 0.064381 | 0.064381 | 0.0 | 0.08 Output | 0.00010023 | 0.00010023 | 0.00010023 | 0.0 | 0.00 Modify | 0.5276 | 0.5276 | 0.5276 | 0.0 | 0.63 Other | | 0.06765 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581604 ave 581604 max 581604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581604 Ave neighs/atom = 72.7005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160687658668, Press = 177.389547756826 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36346.201 -36346.201 -36690.015 -36690.015 332.52341 332.52341 161872.4 161872.4 -162.77999 -162.77999 6000 -36340.946 -36340.946 -36685.949 -36685.949 333.67456 333.67456 161720.67 161720.67 837.45118 837.45118 Loop time of 80.8869 on 1 procs for 1000 steps with 8000 atoms Performance: 1.068 ns/day, 22.469 hours/ns, 12.363 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.244 | 80.244 | 80.244 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077187 | 0.077187 | 0.077187 | 0.0 | 0.10 Output | 8.6162e-05 | 8.6162e-05 | 8.6162e-05 | 0.0 | 0.00 Modify | 0.51866 | 0.51866 | 0.51866 | 0.0 | 0.64 Other | | 0.04672 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581626 ave 581626 max 581626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581626 Ave neighs/atom = 72.70325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948159268806, Press = 8.93603534695956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36340.946 -36340.946 -36685.949 -36685.949 333.67456 333.67456 161720.67 161720.67 837.45118 837.45118 7000 -36346.898 -36346.898 -36688.625 -36688.625 330.5051 330.5051 161989.35 161989.35 -910.63687 -910.63687 Loop time of 67.3179 on 1 procs for 1000 steps with 8000 atoms Performance: e: 0.893 ns/day, 26.888 hours/ns, 10.331 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.111 | 96.111 | 96.111 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052997 | 0.052997 | 0.052997 | 0.0 | 0.05 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.58972 | 0.58972 | 0.58972 | 0.0 | 0.61 Other | | 0.04318 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580704 ave 580704 max 580704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580704 Ave neighs/atom = 72.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145530179819, Press = -10.581068038864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36472.863 -36472.863 -36756.471 -36756.471 274.29534 274.29534 161573.96 161573.96 -242.31138 -242.31138 8000 -36465.257 -36465.257 -36756.182 -36756.182 281.37209 281.37209 161422.1 161422.1 755.66553 755.66553 Loop time of 93.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.920 ns/day, 26.082 hours/ns, 10.650 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.127 | 93.127 | 93.127 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086956 | 0.086956 | 0.086956 | 0.0 | 0.09 Output | 0.00010357 | 0.00010357 | 0.00010357 | 0.0 | 0.00 Modify | 0.60725 | 0.60725 | 0.60725 | 0.0 | 0.65 Other | | 0.07296 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580464 ave 580464 max 580464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580464 Ave neighs/atom = 72.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109451327676, Press = 0.532941410003172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36465.257 -36465.257 -36756.182 -36756.182 281.37209 281.37209 161422.1 161422.1 755.66553 755.66553 9000 -36474.981 -36474.981 -36754.522 -36754.522 270.36163 270.36163 161520.52 161520.52 -10.138585 -10.138585 Loop time of 81.6637 on 1 procs for 1000 steps with 8000 atoms Performance: 1.058 ns/day, 22.684 hours/ns, 12.245 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.101 | 81.101 | 81.101 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068236 | 0.068236 | 0.068236 | 0.0 | 0.08 Output | 0.00010216 | 0.00010216 | 0.00010216 | 0.0 | 0.00 Modify | 0.45662 | 0.45662 | 0.45662 | 0.0 | 0.56 Other | | 0.03732 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580654 ave 580654 max 580654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580654 Ave neighs/atom = 72.58175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.11872951787, Press = 4.10171187404497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36474.981 -36474.981 -36754.522 -36754.522 270.36163 270.36163 161520.52 161520.52 -10.138585 -10.138585 10000 -36470.049 -36470.049 -36742.342 -36742.342 263.35228 263.35228 161595.39 161595.39 -234.3158 -234.3158 Loop time of 88.5718 on 1 procs for 1000 steps with 8000 atoms Performance: 0.975 ns/day, 24.603 hours/ns, 11.290 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.944 | 87.944 | 87.944 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046976 | 0.046976 | 0.046976 | 0.0 | 0.05 Output | 9.7553e-05 | 9.7553e-05 | 9.7553e-05 | 0.0 | 0.00 Modify | 0.542 | 0.542 | 0.542 | 0.0 | 0.61 Other | | 0.03861 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581266 ave 581266 max 581266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581266 Ave neighs/atom = 72.65825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156060853586, Press = 0.986941360757358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36470.049 -36470.049 -36742.342 -36742.342 263.35228 263.35228 161595.39 161595.39 -234.3158 -234.3158 11000 -36463.137 -36463.137 -36744.504 -36744.504 272.12755 272.12755 161572.06 161572.06 -96.251874 -96.251874 Loop time of 95.2587 on 1 procs for 1000 steps with 8000 atoms Performance: 0.907 ns/day, 26.461 hours/ns, 10.498 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.571 | 94.571 | 94.571 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073212 | 0.073212 | 0.073212 | 0.0 | 0.08 Output | 6.0723e-05 | 6.0723e-05 | 6.0723e-05 | 0.0 | 0.00 Modify | 0.55459 | 0.55459 | 0.55459 | 0.0 | 0.58 Other | | 0.06028 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581696 ave 581696 max 581696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581696 Ave neighs/atom = 72.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.216896095943, Press = -0.374467550937528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36463.137 -36463.137 -36744.504 -36744.504 272.12755 272.12755 161572.06 161572.06 -96.251874 -96.251874 12000 -36470.47 -36470.47 -36752.739 -36752.739 273.0007 273.0007 161389.49 161389.49 945.24812 945.24812 Loop time of 53.098 on 1 procs for 1000 steps with 8000 atoms Performance: 1.627 ns/day, 14.749 hours/ns, 18.833 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.719 | 52.719 | 52.719 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036976 | 0.036976 | 0.036976 | 0.0 | 0.07 Output | 9.9457e-05 | 9.9457e-05 | 9.9457e-05 | 0.0 | 0.00 Modify | 0.31186 | 0.31186 | 0.31186 | 0.0 | 0.59 Other | | 0.02973 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581912 ave 581912 max 581912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581912 Ave neighs/atom = 72.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307627282454, Press = 0.607430018041217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36470.47 -36470.47 -36752.739 -36752.739 273.0007 273.0007 161389.49 161389.49 945.24812 945.24812 13000 -36471.274 -36471.274 -36753.086 -36753.086 272.5587 272.5587 161496.32 161496.32 207.55013 207.55013 Loop time of 53.5773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.613 ns/day, 14.883 hours/ns, 18.665 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.15 | 53.15 | 53.15 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035605 | 0.035605 | 0.035605 | 0.0 | 0.07 Output | 9.8084e-05 | 9.8084e-05 | 9.8084e-05 | 0.0 | 0.00 Modify | 0.34314 | 0.34314 | 0.34314 | 0.0 | 0.64 Other | | 0.04811 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581638 ave 581638 max 581638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581638 Ave neighs/atom = 72.70475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360505548088, Press = 4.23022920408256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36471.274 -36471.274 -36753.086 -36753.086 272.5587 272.5587 161496.32 161496.32 207.55013 207.55013 14000 -36469.892 -36469.892 -36750.08 -36750.08 270.98759 270.98759 161646.17 161646.17 -602.43218 -602.43218 Loop time of 87.2997 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.250 hours/ns, 11.455 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.708 | 86.708 | 86.708 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056975 | 0.056975 | 0.056975 | 0.0 | 0.07 Output | 0.00015946 | 0.00015946 | 0.00015946 | 0.0 | 0.00 Modify | 0.48145 | 0.48145 | 0.48145 | 0.0 | 0.55 Other | | 0.05321 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581772 ave 581772 max 581772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581772 Ave neighs/atom = 72.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302100848628, Press = 0.808596456062211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36469.892 -36469.892 -36750.08 -36750.08 270.98759 270.98759 161646.17 161646.17 -602.43218 -602.43218 15000 -36470.162 -36470.162 -36749.968 -36749.968 270.61819 270.61819 161557.06 161557.06 -73.535478 -73.535478 Loop time of 76.3727 on 1 procs for 1000 steps with 8000 atoms Performance: 1.131 ns/day, 21.215 hours/ns, 13.094 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.836 | 75.836 | 75.836 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062936 | 0.062936 | 0.062936 | 0.0 | 0.08 Output | 9.8635e-05 | 9.8635e-05 | 9.8635e-05 | 0.0 | 0.00 Modify | 0.42367 | 0.42367 | 0.42367 | 0.0 | 0.55 Other | | 0.05039 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580860 ave 580860 max 580860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580860 Ave neighs/atom = 72.6075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41561334402, Press = -0.718193867393154 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36470.162 -36470.162 -36749.968 -36749.968 270.61819 270.61819 161557.06 161557.06 -73.535478 -73.535478 16000 -36465.897 -36465.897 -36749.058 -36749.058 273.86265 273.86265 161477.12 161477.12 476.29927 476.29927 Loop time of 73.9741 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.548 hours/ns, 13.518 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.395 | 73.395 | 73.395 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052 | 0.052 | 0.052 | 0.0 | 0.07 Output | 0.00010145 | 0.00010145 | 0.00010145 | 0.0 | 0.00 Modify | 0.44559 | 0.44559 | 0.44559 | 0.0 | 0.60 Other | | 0.08145 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581192 ave 581192 max 581192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581192 Ave neighs/atom = 72.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416356365466, Press = 0.253797074916009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36465.897 -36465.897 -36749.058 -36749.058 273.86265 273.86265 161477.12 161477.12 476.29927 476.29927 17000 -36474.873 -36474.873 -36760.477 -36760.477 276.22588 276.22588 161497.21 161497.21 140.1399 140.1399 Loop time of 73.4867 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.413 hours/ns, 13.608 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.004 | 73.004 | 73.004 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063352 | 0.063352 | 0.063352 | 0.0 | 0.09 Output | 6.0603e-05 | 6.0603e-05 | 6.0603e-05 | 0.0 | 0.00 Modify | 0.38264 | 0.38264 | 0.38264 | 0.0 | 0.52 Other | | 0.03631 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581364 ave 581364 max 581364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581364 Ave neighs/atom = 72.6705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362325481073, Press = 1.62933706526274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36474.873 -36474.873 -36760.477 -36760.477 276.22588 276.22588 161497.21 161497.21 140.1399 140.1399 18000 -36469.83 -36469.83 -36751.993 -36751.993 272.89769 272.89769 161772.34 161772.34 -1393.0006 -1393.0006 Loop time of 59.1467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.461 ns/day, 16.430 hours/ns, 16.907 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.743 | 58.743 | 58.743 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.06 Output | 0.00010982 | 0.00010982 | 0.00010982 | 0.0 | 0.00 Modify | 0.33059 | 0.33059 | 0.33059 | 0.0 | 0.56 Other | | 0.03767 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579894 ave 579894 max 579894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579894 Ave neighs/atom = 72.48675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.29899131109, Press = 1.28262549102721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36469.83 -36469.83 -36751.993 -36751.993 272.89769 272.89769 161772.34 161772.34 -1393.0006 -1393.0006 19000 -36470.652 -36470.652 -36745.601 -36745.601 265.92003 265.92003 161603.13 161603.13 -299.03474 -299.03474 Loop time of 63.2676 on 1 procs for 1000 steps with 8000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.745 | 62.745 | 62.745 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04471 | 0.04471 | 0.04471 | 0.0 | 0.07 Output | 9.6431e-05 | 9.6431e-05 | 9.6431e-05 | 0.0 | 0.00 Modify | 0.41248 | 0.41248 | 0.41248 | 0.0 | 0.65 Other | | 0.06528 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579438 ave 579438 max 579438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579438 Ave neighs/atom = 72.42975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.295243032957, Press = -0.868194067697733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36470.652 -36470.652 -36745.601 -36745.601 265.92003 265.92003 161603.13 161603.13 -299.03474 -299.03474 20000 -36469.378 -36469.378 -36754.302 -36754.302 275.56783 275.56783 161476.17 161476.17 395.38396 395.38396 Loop time of 52.6977 on 1 procs for 1000 steps with 8000 atoms Performance: 1.640 ns/day, 14.638 hours/ns, 18.976 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.295 | 52.295 | 52.295 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036195 | 0.036195 | 0.036195 | 0.0 | 0.07 Output | 7.458e-05 | 7.458e-05 | 7.458e-05 | 0.0 | 0.00 Modify | 0.32738 | 0.32738 | 0.32738 | 0.0 | 0.62 Other | | 0.03914 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581160 ave 581160 max 581160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581160 Ave neighs/atom = 72.645 Neighbor list builds = 0 Dangerous builds = 0 161542.179426346 LAMMPS calculation completed 6 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36428.52 -36428.52 -36727.022 -36727.022 288.70079 288.70079 161734.14 161734.14 -484.55911 -484.55911 21000 -36425.637 -36425.637 -36729.14 -36729.14 293.53733 293.53733 161726.41 161726.41 -480.56363 -480.56363 Loop time of 66.0176 on 1 procs for 1000 steps with 8000 atoms Performance: 1.309 ns/day, 18.338 hours/ns, 15.147 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.465 | 65.465 | 65.465 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087997 | 0.087997 | 0.087997 | 0.0 | 0.13 Output | 6.1305e-05 | 6.1305e-05 | 6.1305e-05 | 0.0 | 0.00 Modify | 0.43799 | 0.43799 | 0.43799 | 0.0 | 0.66 Other | | 0.0266 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581224 ave 581224 max 581224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581224 Ave neighs/atom = 72.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430929415968, Press = 0.072016350713445 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36425.637 -36425.637 -36729.14 -36729.14 293.53733 293.53733 161726.41 161726.41 -480.56363 -480.56363 22000 -36427.648 -36427.648 -36735.212 -36735.212 297.4642 297.4642 161752.3 161752.3 -660.81621 -660.81621 Loop time of 65.098 on 1 procs for 1000 steps with 8000 atoms Performance: 1.327 ns/day, 18.083 hours/ns, 15.361 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.623 | 64.623 | 64.623 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062921 | 0.062921 | 0.062921 | 0.0 | 0.10 Output | 8.8966e-05 | 8.8966e-05 | 8.8966e-05 | 0.0 | 0.00 Modify | 0.37612 | 0.37612 | 0.37612 | 0.0 | 0.58 Other | | 0.03619 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580774 ave 580774 max 580774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580774 Ave neighs/atom = 72.59675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389976389203, Press = -0.228902711109823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36427.648 -36427.648 -36735.212 -36735.212 297.4642 297.4642 161752.3 161752.3 -660.81621 -660.81621 23000 -36430.576 -36430.576 -36732.219 -36732.219 291.73768 291.73768 161864.1 161864.1 -1311.6435 -1311.6435 Loop time of 63.8855 on 1 procs for 1000 steps with 8000 atoms Performance: 1.352 ns/day, 17.746 hours/ns, 15.653 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.299 | 63.299 | 63.299 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036391 | 0.036391 | 0.036391 | 0.0 | 0.06 Output | 9.6511e-05 | 9.6511e-05 | 9.6511e-05 | 0.0 | 0.00 Modify | 0.47131 | 0.47131 | 0.47131 | 0.0 | 0.74 Other | | 0.0791 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580222 ave 580222 max 580222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580222 Ave neighs/atom = 72.52775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386760920768, Press = -1.12837237308499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36430.576 -36430.576 -36732.219 -36732.219 291.73768 291.73768 161864.1 161864.1 -1311.6435 -1311.6435 24000 -36424.891 -36424.891 -36727.56 -36727.56 292.7297 292.7297 161768.82 161768.82 -658.09274 -658.09274 Loop time of 57.6056 on 1 procs for 1000 steps with 8000 atoms Performance: 1.500 ns/day, 16.002 hours/ns, 17.359 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.214 | 57.214 | 57.214 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04613 | 0.04613 | 0.04613 | 0.0 | 0.08 Output | 6.1515e-05 | 6.1515e-05 | 6.1515e-05 | 0.0 | 0.00 Modify | 0.32006 | 0.32006 | 0.32006 | 0.0 | 0.56 Other | | 0.0255 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580022 ave 580022 max 580022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580022 Ave neighs/atom = 72.50275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.30508675133, Press = -0.465135054563721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36424.891 -36424.891 -36727.56 -36727.56 292.7297 292.7297 161768.82 161768.82 -658.09274 -658.09274 25000 -36432.694 -36432.694 -36734.263 -36734.263 291.66674 291.66674 161685.94 161685.94 -319.22431 -319.22431 Loop time of 49.9486 on 1 procs for 1000 steps with 8000 atoms Performance: 1.730 ns/day, 13.875 hours/ns, 20.021 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.55 | 49.55 | 49.55 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048218 | 0.048218 | 0.048218 | 0.0 | 0.10 Output | 9.4818e-05 | 9.4818e-05 | 9.4818e-05 | 0.0 | 0.00 Modify | 0.31424 | 0.31424 | 0.31424 | 0.0 | 0.63 Other | | 0.03586 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580892 ave 580892 max 580892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580892 Ave neighs/atom = 72.6115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286974715406, Press = -0.207777820964582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36432.694 -36432.694 -36734.263 -36734.263 291.66674 291.66674 161685.94 161685.94 -319.22431 -319.22431 26000 -36423.552 -36423.552 -36727.044 -36727.044 293.52701 293.52701 161710.21 161710.21 -285.78924 -285.78924 Loop time of 51.8097 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.392 hours/ns, 19.301 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.442 | 51.442 | 51.442 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04579 | 0.04579 | 0.04579 | 0.0 | 0.09 Output | 9.8575e-05 | 9.8575e-05 | 9.8575e-05 | 0.0 | 0.00 Modify | 0.29645 | 0.29645 | 0.29645 | 0.0 | 0.57 Other | | 0.02486 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580858 ave 580858 max 580858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580858 Ave neighs/atom = 72.60725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274514070106, Press = -0.319722103409551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36423.552 -36423.552 -36727.044 -36727.044 293.52701 293.52701 161710.21 161710.21 -285.78924 -285.78924 27000 -36428.155 -36428.155 -36734.229 -36734.229 296.02354 296.02354 161710.75 161710.75 -455.01994 -455.01994 Loop time of 52.0721 on 1 procs for 1000 steps with 8000 atoms Performance: 1.659 ns/day, 14.464 hours/ns, 19.204 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.646 | 51.646 | 51.646 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 0.07 Output | 6.4592e-05 | 6.4592e-05 | 6.4592e-05 | 0.0 | 0.00 Modify | 0.3424 | 0.3424 | 0.3424 | 0.0 | 0.66 Other | | 0.04687 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581028 ave 581028 max 581028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581028 Ave neighs/atom = 72.6285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28298931399, Press = -0.565447872508347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36428.155 -36428.155 -36734.229 -36734.229 296.02354 296.02354 161710.75 161710.75 -455.01994 -455.01994 28000 -36426.585 -36426.585 -36732.962 -36732.962 296.31595 296.31595 161715.87 161715.87 -395.49656 -395.49656 Loop time of 51.0478 on 1 procs for 1000 steps with 8000 atoms Performance: 1.693 ns/day, 14.180 hours/ns, 19.589 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.652 | 50.652 | 50.652 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036445 | 0.036445 | 0.036445 | 0.0 | 0.07 Output | 9.9086e-05 | 9.9086e-05 | 9.9086e-05 | 0.0 | 0.00 Modify | 0.33406 | 0.33406 | 0.33406 | 0.0 | 0.65 Other | | 0.02558 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580508 ave 580508 max 580508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580508 Ave neighs/atom = 72.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287840928008, Press = -1.03027873746593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36426.585 -36426.585 -36732.962 -36732.962 296.31595 296.31595 161715.87 161715.87 -395.49656 -395.49656 29000 -36424.625 -36424.625 -36725.427 -36725.427 290.92436 290.92436 161681.13 161681.13 -167.2926 -167.2926 Loop time of 43.6339 on 1 procs for 1000 steps with 8000 atoms Performance: 1.980 ns/day, 12.121 hours/ns, 22.918 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.312 | 43.312 | 43.312 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035254 | 0.035254 | 0.035254 | 0.0 | 0.08 Output | 8.8376e-05 | 8.8376e-05 | 8.8376e-05 | 0.0 | 0.00 Modify | 0.26234 | 0.26234 | 0.26234 | 0.0 | 0.60 Other | | 0.0246 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579808 ave 579808 max 579808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579808 Ave neighs/atom = 72.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280638483648, Press = -0.803541044700761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36424.625 -36424.625 -36725.427 -36725.427 290.92436 290.92436 161681.13 161681.13 -167.2926 -167.2926 30000 -36425.242 -36425.242 -36731.507 -36731.507 296.20838 296.20838 161649.64 161649.64 -35.084167 -35.084167 Loop time of 43.1567 on 1 procs for 1000 steps with 8000 atoms Performance: 2.002 ns/day, 11.988 hours/ns, 23.171 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.803 | 42.803 | 42.803 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035585 | 0.035585 | 0.035585 | 0.0 | 0.08 Output | 8.8355e-05 | 8.8355e-05 | 8.8355e-05 | 0.0 | 0.00 Modify | 0.29344 | 0.29344 | 0.29344 | 0.0 | 0.68 Other | | 0.02449 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581424 ave 581424 max 581424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581424 Ave neighs/atom = 72.678 Neighbor list builds = 0 Dangerous builds = 0 161642.772129392 LAMMPS calculation completed