LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 73828.7742291291 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_321355778754_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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2150.1871 -2150.1871 -2225.9344 -2225.9344 293.15 293.15 73828.774 73828.774 1095.873 1095.873 1000 -2062.8079 -2062.8079 -2136.896 -2136.896 286.72865 286.72865 77798.517 77798.517 -302.32568 -302.32568 Loop time of 88.5789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.605 hours/ns, 11.289 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 | 87.868 | 87.868 | 87.868 | 0.0 | 99.20 Neigh | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.20 Comm | 0.088286 | 0.088286 | 0.088286 | 0.0 | 0.10 Output | 0.00022895 | 0.00022895 | 0.00022895 | 0.0 | 0.00 Modify | 0.39016 | 0.39016 | 0.39016 | 0.0 | 0.44 Other | | 0.05865 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2806.00 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62962.0 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 31.481000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2062.8079 -2062.8079 -2136.896 -2136.896 286.72865 286.72865 77798.517 77798.517 -302.32568 -302.32568 2000 -2066.4284 -2066.4284 -2141.6836 -2141.6836 291.24533 291.24533 77080.819 77080.819 68.175134 68.175134 Loop time of 92.9505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.930 ns/day, 25.820 hours/ns, 10.758 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 | 92.206 | 92.206 | 92.206 | 0.0 | 99.20 Neigh | 0.17917 | 0.17917 | 0.17917 | 0.0 | 0.19 Comm | 0.088491 | 0.088491 | 0.088491 | 0.0 | 0.10 Output | 0.00018481 | 0.00018481 | 0.00018481 | 0.0 | 0.00 Modify | 0.41668 | 0.41668 | 0.41668 | 0.0 | 0.45 Other | | 0.05973 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853.00 ave 2853 max 2853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63302.0 ave 63302 max 63302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63302 Ave neighs/atom = 31.651000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2066.4284 -2066.4284 -2141.6836 -2141.6836 291.24533 291.24533 77080.819 77080.819 68.175134 68.175134 3000 -2064.4656 -2064.4656 -2141.6536 -2141.6536 298.72584 298.72584 77511.617 77511.617 -147.98023 -147.98023 Loop time of 83.6904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.247 hours/ns, 11.949 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 | 83.029 | 83.029 | 83.029 | 0.0 | 99.21 Neigh | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.20 Comm | 0.081644 | 0.081644 | 0.081644 | 0.0 | 0.10 Output | 0.00020715 | 0.00020715 | 0.00020715 | 0.0 | 0.00 Modify | 0.35458 | 0.35458 | 0.35458 | 0.0 | 0.42 Other | | 0.0555 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866.00 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62880.0 ave 62880 max 62880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62880 Ave neighs/atom = 31.440000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 5 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2047.5722 -2047.5722 -2131.2947 -2131.2947 324.0149 324.0149 77479.576 77479.576 187.42735 187.42735 4000 -2047.6436 -2047.6436 -2133.1507 -2133.1507 330.92137 330.92137 77659.762 77659.762 2.6045076 2.6045076 Loop time of 79.6386 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.122 hours/ns, 12.557 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 | 78.995 | 78.995 | 78.995 | 0.0 | 99.19 Neigh | 0.18023 | 0.18023 | 0.18023 | 0.0 | 0.23 Comm | 0.076669 | 0.076669 | 0.076669 | 0.0 | 0.10 Output | 0.00018846 | 0.00018846 | 0.00018846 | 0.0 | 0.00 Modify | 0.3334 | 0.3334 | 0.3334 | 0.0 | 0.42 Other | | 0.05345 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2799.00 ave 2799 max 2799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62886.0 ave 62886 max 62886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62886 Ave neighs/atom = 31.443000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2047.6436 -2047.6436 -2133.1507 -2133.1507 330.92137 330.92137 77659.762 77659.762 2.6045076 2.6045076 5000 -2043.7893 -2043.7893 -2130.251 -2130.251 334.61554 334.61554 78194.593 78194.593 -451.49327 -451.49327 Loop time of 85.0653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.629 hours/ns, 11.756 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 | 84.373 | 84.373 | 84.373 | 0.0 | 99.19 Neigh | 0.18687 | 0.18687 | 0.18687 | 0.0 | 0.22 Comm | 0.081134 | 0.081134 | 0.081134 | 0.0 | 0.10 Output | 0.00015441 | 0.00015441 | 0.00015441 | 0.0 | 0.00 Modify | 0.36806 | 0.36806 | 0.36806 | 0.0 | 0.43 Other | | 0.05642 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2806.00 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62690.0 ave 62690 max 62690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62690 Ave neighs/atom = 31.345000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 334.066687955529, Press = -301.534040662909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2043.7893 -2043.7893 -2130.251 -2130.251 334.61554 334.61554 78194.593 78194.593 -451.49327 -451.49327 6000 -2045.7249 -2045.7249 -2131.7311 -2131.7311 332.85307 332.85307 77686.538 77686.538 193.67714 193.67714 Loop time of 92.2341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.937 ns/day, 25.621 hours/ns, 10.842 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 | 91.459 | 91.459 | 91.459 | 0.0 | 99.16 Neigh | 0.20727 | 0.20727 | 0.20727 | 0.0 | 0.22 Comm | 0.086302 | 0.086302 | 0.086302 | 0.0 | 0.09 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.42195 | 0.42195 | 0.42195 | 0.0 | 0.46 Other | | 0.05921 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837.00 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63164.0 ave 63164 max 63164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63164 Ave neighs/atom = 31.582000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.68013437502, Press = -44.1789813829502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2045.7249 -2045.7249 -2131.7311 -2131.7311 332.85307 332.85307 77686.538 77686.538 193.67714 193.67714 7000 -2045.5585 -2045.5585 -2132.445 -2132.445 336.25997 336.25997 77510.408 77510.408 285.57382 285.57382 Loop time of 92.2946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.637 hours/ns, 10.835 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 | 91.514 | 91.514 | 91.514 | 0.0 | 99.15 Neigh | 0.20779 | 0.20779 | 0.20779 | 0.0 | 0.23 Comm | 0.086504 | 0.086504 | 0.086504 | 0.0 | 0.09 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.42697 | 0.42697 | 0.42697 | 0.0 | 0.46 Other | | 0.05884 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2819.00 ave 2819 max 2819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63176.0 ave 63176 max 63176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63176 Ave neighs/atom = 31.588000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.225625710444, Press = -10.7247392743284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2045.5585 -2045.5585 -2132.445 -2132.445 336.25997 336.25997 77510.408 77510.408 285.57382 285.57382 8000 -2042.5178 -2042.5178 -2131.6358 -2131.6358 344.89589 344.89589 78035.706 78035.706 -239.8726 -239.8726 Loop time of 92.2651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.629 hours/ns, 10.838 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 | 91.49 | 91.49 | 91.49 | 0.0 | 99.16 Neigh | 0.20854 | 0.20854 | 0.20854 | 0.0 | 0.23 Comm | 0.085644 | 0.085644 | 0.085644 | 0.0 | 0.09 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.42231 | 0.42231 | 0.42231 | 0.0 | 0.46 Other | | 0.05835 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832.00 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63002.0 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 31.501000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.898651772825, Press = -3.59829441651615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2042.5178 -2042.5178 -2131.6358 -2131.6358 344.89589 344.89589 78035.706 78035.706 -239.8726 -239.8726 9000 -2043.8031 -2043.8031 -2130.3328 -2130.3328 334.87879 334.87879 78195.075 78195.075 -447.21988 -447.21988 Loop time of 88.1153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.476 hours/ns, 11.349 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 | 87.374 | 87.374 | 87.374 | 0.0 | 99.16 Neigh | 0.20325 | 0.20325 | 0.20325 | 0.0 | 0.23 Comm | 0.083508 | 0.083508 | 0.083508 | 0.0 | 0.09 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.39732 | 0.39732 | 0.39732 | 0.0 | 0.45 Other | | 0.05664 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837.00 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62566.0 ave 62566 max 62566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62566 Ave neighs/atom = 31.283000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.207511246882, Press = -11.0332811487169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2043.8031 -2043.8031 -2130.3328 -2130.3328 334.87879 334.87879 78195.075 78195.075 -447.21988 -447.21988 10000 -2039.9497 -2039.9497 -2127.9971 -2127.9971 340.75271 340.75271 77565.853 77565.853 364.10638 364.10638 Loop time of 79.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.951 hours/ns, 12.654 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 | 78.351 | 78.351 | 78.351 | 0.0 | 99.15 Neigh | 0.1927 | 0.1927 | 0.1927 | 0.0 | 0.24 Comm | 0.077095 | 0.077095 | 0.077095 | 0.0 | 0.10 Output | 0.00015463 | 0.00015463 | 0.00015463 | 0.0 | 0.00 Modify | 0.3491 | 0.3491 | 0.3491 | 0.0 | 0.44 Other | | 0.05369 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837.00 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63022.0 ave 63022 max 63022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63022 Ave neighs/atom = 31.511000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.255144305086, Press = -5.66384370168198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2039.9497 -2039.9497 -2127.9971 -2127.9971 340.75271 340.75271 77565.853 77565.853 364.10638 364.10638 11000 -2045.8313 -2045.8313 -2130.7324 -2130.7324 328.57612 328.57612 77709.232 77709.232 62.603488 62.603488 Loop time of 89.5612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.878 hours/ns, 11.166 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 | 88.796 | 88.796 | 88.796 | 0.0 | 99.15 Neigh | 0.20795 | 0.20795 | 0.20795 | 0.0 | 0.23 Comm | 0.086448 | 0.086448 | 0.086448 | 0.0 | 0.10 Output | 0.00015583 | 0.00015583 | 0.00015583 | 0.0 | 0.00 Modify | 0.41356 | 0.41356 | 0.41356 | 0.0 | 0.46 Other | | 0.05761 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2815.00 ave 2815 max 2815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63030.0 ave 63030 max 63030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63030 Ave neighs/atom = 31.515000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.093159542324, Press = -3.12427161120701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2045.8313 -2045.8313 -2130.7324 -2130.7324 328.57612 328.57612 77709.232 77709.232 62.603488 62.603488 12000 -2046.6259 -2046.6259 -2131.7205 -2131.7205 329.325 329.325 77905.939 77905.939 -67.811025 -67.811025 Loop time of 88.4717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.575 hours/ns, 11.303 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 | 87.727 | 87.727 | 87.727 | 0.0 | 99.16 Neigh | 0.20142 | 0.20142 | 0.20142 | 0.0 | 0.23 Comm | 0.084284 | 0.084284 | 0.084284 | 0.0 | 0.10 Output | 0.00015247 | 0.00015247 | 0.00015247 | 0.0 | 0.00 Modify | 0.40126 | 0.40126 | 0.40126 | 0.0 | 0.45 Other | | 0.05756 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2805.00 ave 2805 max 2805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63174.0 ave 63174 max 63174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63174 Ave neighs/atom = 31.587000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.988826840241, Press = -1.71016892635482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2046.6259 -2046.6259 -2131.7205 -2131.7205 329.325 329.325 77905.939 77905.939 -67.811025 -67.811025 13000 -2041.4059 -2041.4059 -2128.6731 -2128.6731 337.73331 337.73331 78144.551 78144.551 -364.39969 -364.39969 Loop time of 79.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.985 hours/ns, 12.635 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 | 78.476 | 78.476 | 78.476 | 0.0 | 99.15 Neigh | 0.19305 | 0.19305 | 0.19305 | 0.0 | 0.24 Comm | 0.076895 | 0.076895 | 0.076895 | 0.0 | 0.10 Output | 0.00015407 | 0.00015407 | 0.00015407 | 0.0 | 0.00 Modify | 0.34656 | 0.34656 | 0.34656 | 0.0 | 0.44 Other | | 0.05425 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832.00 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62588.0 ave 62588 max 62588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62588 Ave neighs/atom = 31.294000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.336379745755, Press = -4.122743534949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2041.4059 -2041.4059 -2128.6731 -2128.6731 337.73331 337.73331 78144.551 78144.551 -364.39969 -364.39969 14000 -2046.0089 -2046.0089 -2132.4544 -2132.4544 334.55299 334.55299 77904.714 77904.714 -239.375 -239.375 Loop time of 78.9162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.095 ns/day, 21.921 hours/ns, 12.672 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 | 78.26 | 78.26 | 78.26 | 0.0 | 99.17 Neigh | 0.17827 | 0.17827 | 0.17827 | 0.0 | 0.23 Comm | 0.076113 | 0.076113 | 0.076113 | 0.0 | 0.10 Output | 0.00018776 | 0.00018776 | 0.00018776 | 0.0 | 0.00 Modify | 0.34797 | 0.34797 | 0.34797 | 0.0 | 0.44 Other | | 0.05386 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2795.00 ave 2795 max 2795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62700.0 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 31.350000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 333.362869775498, Press = -5.13521880436242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2046.0089 -2046.0089 -2132.4544 -2132.4544 334.55299 334.55299 77904.714 77904.714 -239.375 -239.375 15000 -2047.1795 -2047.1795 -2132.0706 -2132.0706 328.53733 328.53733 77567.554 77567.554 193.98855 193.98855 Loop time of 79.1045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.973 hours/ns, 12.642 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 | 78.433 | 78.433 | 78.433 | 0.0 | 99.15 Neigh | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.24 Comm | 0.076441 | 0.076441 | 0.076441 | 0.0 | 0.10 Output | 0.00042443 | 0.00042443 | 0.00042443 | 0.0 | 0.00 Modify | 0.34781 | 0.34781 | 0.34781 | 0.0 | 0.44 Other | | 0.05401 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2840.00 ave 2840 max 2840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63166.0 ave 63166 max 63166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63166 Ave neighs/atom = 31.583000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.41456308045, Press = -2.05184597640267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2047.1795 -2047.1795 -2132.0706 -2132.0706 328.53733 328.53733 77567.554 77567.554 193.98855 193.98855 16000 -2044.9714 -2044.9714 -2132.0645 -2132.0645 337.05934 337.05934 77808.05 77808.05 -75.650013 -75.650013 Loop time of 79.7274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.543 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 | 79.065 | 79.065 | 79.065 | 0.0 | 99.17 Neigh | 0.18066 | 0.18066 | 0.18066 | 0.0 | 0.23 Comm | 0.077218 | 0.077218 | 0.077218 | 0.0 | 0.10 Output | 0.00015403 | 0.00015403 | 0.00015403 | 0.0 | 0.00 Modify | 0.35063 | 0.35063 | 0.35063 | 0.0 | 0.44 Other | | 0.05413 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2848.00 ave 2848 max 2848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62970.0 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 31.485000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 333.389296232162, Press = -2.93884334216182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2044.9714 -2044.9714 -2132.0645 -2132.0645 337.05934 337.05934 77808.05 77808.05 -75.650013 -75.650013 17000 -2045.9675 -2045.9675 -2131.3528 -2131.3528 330.45024 330.45024 77531.435 77531.435 242.9166 242.9166 Loop time of 79.7492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.153 hours/ns, 12.539 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 | 79.072 | 79.072 | 79.072 | 0.0 | 99.15 Neigh | 0.1947 | 0.1947 | 0.1947 | 0.0 | 0.24 Comm | 0.077664 | 0.077664 | 0.077664 | 0.0 | 0.10 Output | 0.00018679 | 0.00018679 | 0.00018679 | 0.0 | 0.00 Modify | 0.35063 | 0.35063 | 0.35063 | 0.0 | 0.44 Other | | 0.05394 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832.00 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63328.0 ave 63328 max 63328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63328 Ave neighs/atom = 31.664000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.193570307538, Press = -2.18500823722848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2045.9675 -2045.9675 -2131.3528 -2131.3528 330.45024 330.45024 77531.435 77531.435 242.9166 242.9166 18000 -2045.1154 -2045.1154 -2131.998 -2131.998 336.24457 336.24457 77839.373 77839.373 -97.188744 -97.188744 Loop time of 79.7127 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.142 hours/ns, 12.545 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 | 79.036 | 79.036 | 79.036 | 0.0 | 99.15 Neigh | 0.19421 | 0.19421 | 0.19421 | 0.0 | 0.24 Comm | 0.077588 | 0.077588 | 0.077588 | 0.0 | 0.10 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.35072 | 0.35072 | 0.35072 | 0.0 | 0.44 Other | | 0.05372 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812.00 ave 2812 max 2812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62928.0 ave 62928 max 62928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62928 Ave neighs/atom = 31.464000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.250551401989, Press = -1.07493257172302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2045.1154 -2045.1154 -2131.998 -2131.998 336.24457 336.24457 77839.373 77839.373 -97.188744 -97.188744 19000 -2047.0952 -2047.0952 -2131.7493 -2131.7493 327.61991 327.61991 77799.395 77799.395 -193.29333 -193.29333 Loop time of 79.5234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.090 hours/ns, 12.575 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 | 78.849 | 78.849 | 78.849 | 0.0 | 99.15 Neigh | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.24 Comm | 0.076588 | 0.076588 | 0.076588 | 0.0 | 0.10 Output | 0.00015481 | 0.00015481 | 0.00015481 | 0.0 | 0.00 Modify | 0.35011 | 0.35011 | 0.35011 | 0.0 | 0.44 Other | | 0.05394 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2835.00 ave 2835 max 2835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62706.0 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 31.353000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.278109857537, Press = -1.23504806985276 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2047.0952 -2047.0952 -2131.7493 -2131.7493 327.61991 327.61991 77799.395 77799.395 -193.29333 -193.29333 20000 -2045.7602 -2045.7602 -2129.4967 -2129.4967 324.0691 324.0691 77656.383 77656.383 118.63304 118.63304 Loop time of 79.5591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.100 hours/ns, 12.569 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 | 78.884 | 78.884 | 78.884 | 0.0 | 99.15 Neigh | 0.19405 | 0.19405 | 0.19405 | 0.0 | 0.24 Comm | 0.077117 | 0.077117 | 0.077117 | 0.0 | 0.10 Output | 0.00015458 | 0.00015458 | 0.00015458 | 0.0 | 0.00 Modify | 0.35025 | 0.35025 | 0.35025 | 0.0 | 0.44 Other | | 0.05396 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812.00 ave 2812 max 2812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62982.0 ave 62982 max 62982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62982 Ave neighs/atom = 31.491000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.398566456723, Press = -3.10941438143244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2045.7602 -2045.7602 -2129.4967 -2129.4967 324.0691 324.0691 77656.383 77656.383 118.63304 118.63304 21000 -2048.7629 -2048.7629 -2133.1385 -2133.1385 326.54238 326.54238 77532.712 77532.712 212.95462 212.95462 Loop time of 92.6574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.932 ns/day, 25.738 hours/ns, 10.792 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 | 91.877 | 91.877 | 91.877 | 0.0 | 99.16 Neigh | 0.20993 | 0.20993 | 0.20993 | 0.0 | 0.23 Comm | 0.087364 | 0.087364 | 0.087364 | 0.0 | 0.09 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.42399 | 0.42399 | 0.42399 | 0.0 | 0.46 Other | | 0.05874 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829.00 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63262.0 ave 63262 max 63262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63262 Ave neighs/atom = 31.631000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.533238958218, Press = -0.563666879306827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2048.7629 -2048.7629 -2133.1385 -2133.1385 326.54238 326.54238 77532.712 77532.712 212.95462 212.95462 22000 -2041.0825 -2041.0825 -2128.5907 -2128.5907 338.66574 338.66574 78311.754 78311.754 -485.01669 -485.01669 Loop time of 80.1019 on 1 procs for 1000 steps with 2000 atoms Performance: 1.079 ns/day, 22.251 hours/ns, 12.484 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 | 79.423 | 79.423 | 79.423 | 0.0 | 99.15 Neigh | 0.19388 | 0.19388 | 0.19388 | 0.0 | 0.24 Comm | 0.078284 | 0.078284 | 0.078284 | 0.0 | 0.10 Output | 0.00015538 | 0.00015538 | 0.00015538 | 0.0 | 0.00 Modify | 0.35235 | 0.35235 | 0.35235 | 0.0 | 0.44 Other | | 0.05408 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2800.00 ave 2800 max 2800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62632.0 ave 62632 max 62632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62632 Ave neighs/atom = 31.316000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.509889490003, Press = -1.5961579346017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2041.0825 -2041.0825 -2128.5907 -2128.5907 338.66574 338.66574 78311.754 78311.754 -485.01669 -485.01669 23000 -2047.7235 -2047.7235 -2132.2953 -2132.2953 327.30143 327.30143 77522.61 77522.61 206.29393 206.29393 Loop time of 79.619 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.116 hours/ns, 12.560 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 | 78.943 | 78.943 | 78.943 | 0.0 | 99.15 Neigh | 0.19415 | 0.19415 | 0.19415 | 0.0 | 0.24 Comm | 0.07735 | 0.07735 | 0.07735 | 0.0 | 0.10 Output | 0.00015474 | 0.00015474 | 0.00015474 | 0.0 | 0.00 Modify | 0.35076 | 0.35076 | 0.35076 | 0.0 | 0.44 Other | | 0.05359 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2840.00 ave 2840 max 2840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62988.0 ave 62988 max 62988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62988 Ave neighs/atom = 31.494000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.437008827873, Press = -2.83557236484394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2047.7235 -2047.7235 -2132.2953 -2132.2953 327.30143 327.30143 77522.61 77522.61 206.29393 206.29393 24000 -2045.8437 -2045.8437 -2131.451 -2131.451 331.30929 331.30929 77379.117 77379.117 169.98293 169.98293 Loop time of 79.7795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.161 hours/ns, 12.535 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 | 79.103 | 79.103 | 79.103 | 0.0 | 99.15 Neigh | 0.19419 | 0.19419 | 0.19419 | 0.0 | 0.24 Comm | 0.078192 | 0.078192 | 0.078192 | 0.0 | 0.10 Output | 0.00015568 | 0.00015568 | 0.00015568 | 0.0 | 0.00 Modify | 0.35022 | 0.35022 | 0.35022 | 0.0 | 0.44 Other | | 0.05378 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2824.00 ave 2824 max 2824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63570.0 ave 63570 max 63570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63570 Ave neighs/atom = 31.785000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.393593698877, Press = -0.734973956321953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2045.8437 -2045.8437 -2131.451 -2131.451 331.30929 331.30929 77379.117 77379.117 169.98293 169.98293 25000 -2047.447 -2047.447 -2131.8084 -2131.8084 326.48727 326.48727 77869.677 77869.677 19.29395 19.29395 Loop time of 79.5852 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.107 hours/ns, 12.565 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 | 78.909 | 78.909 | 78.909 | 0.0 | 99.15 Neigh | 0.19404 | 0.19404 | 0.19404 | 0.0 | 0.24 Comm | 0.078388 | 0.078388 | 0.078388 | 0.0 | 0.10 Output | 0.00015552 | 0.00015552 | 0.00015552 | 0.0 | 0.00 Modify | 0.35025 | 0.35025 | 0.35025 | 0.0 | 0.44 Other | | 0.05365 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2850.00 ave 2850 max 2850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62848.0 ave 62848 max 62848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62848 Ave neighs/atom = 31.424000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.467599903961, Press = -0.302038063094277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2047.447 -2047.447 -2131.8084 -2131.8084 326.48727 326.48727 77869.677 77869.677 19.29395 19.29395 26000 -2045.6572 -2045.6572 -2132.2198 -2132.2198 335.00646 335.00646 77851.863 77851.863 -95.052363 -95.052363 Loop time of 79.6858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 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| %total --------------------------------------------------------------- Pair | 78.918 | 78.918 | 78.918 | 0.0 | 99.19 Neigh | 0.16584 | 0.16584 | 0.16584 | 0.0 | 0.21 Comm | 0.078681 | 0.078681 | 0.078681 | 0.0 | 0.10 Output | 0.00015438 | 0.00015438 | 0.00015438 | 0.0 | 0.00 Modify | 0.34824 | 0.34824 | 0.34824 | 0.0 | 0.44 Other | | 0.05411 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882.00 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62564.0 ave 62564 max 62564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62564 Ave neighs/atom = 31.282000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.263502544424, Press = -0.463530808595147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2080.7808 -2080.7808 -2149.217 -2149.217 264.85508 264.85508 77377.022 77377.022 -496.07503 -496.07503 27000 -2081.9273 -2081.9273 -2152.2259 -2152.2259 272.06273 272.06273 76620.375 76620.375 318.09126 318.09126 Loop time of 79.6736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.132 hours/ns, 12.551 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 | 79.011 | 79.011 | 79.011 | 0.0 | 99.17 Neigh | 0.17961 | 0.17961 | 0.17961 | 0.0 | 0.23 Comm | 0.079029 | 0.079029 | 0.079029 | 0.0 | 0.10 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.3498 | 0.3498 | 0.3498 | 0.0 | 0.44 Other | | 0.05428 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2860.00 ave 2860 max 2860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63124.0 ave 63124 max 63124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63124 Ave neighs/atom = 31.562000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.208252775684, Press = 0.391051430940021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2081.9273 -2081.9273 -2152.2259 -2152.2259 272.06273 272.06273 76620.375 76620.375 318.09126 318.09126 28000 -2077.5632 -2077.5632 -2145.9938 -2145.9938 264.83371 264.83371 77193.491 77193.491 -169.48238 -169.48238 Loop time of 79.6419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 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 | 78.992 | 78.992 | 78.992 | 0.0 | 99.18 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.21 Comm | 0.078904 | 0.078904 | 0.078904 | 0.0 | 0.10 Output | 0.0001536 | 0.0001536 | 0.0001536 | 0.0 | 0.00 Modify | 0.35056 | 0.35056 | 0.35056 | 0.0 | 0.44 Other | | 0.05467 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2865.00 ave 2865 max 2865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62552.0 ave 62552 max 62552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62552 Ave neighs/atom = 31.276000 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.124956490873, Press = -0.516144935115752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2077.5632 -2077.5632 -2145.9938 -2145.9938 264.83371 264.83371 77193.491 77193.491 -169.48238 -169.48238 29000 -2080.3048 -2080.3048 -2150.713 -2150.713 272.48688 272.48688 76849.62 76849.62 -110.75585 -110.75585 Loop time of 79.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.196 hours/ns, 12.515 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 | 79.24 | 79.24 | 79.24 | 0.0 | 99.17 Neigh | 0.17958 | 0.17958 | 0.17958 | 0.0 | 0.22 Comm | 0.079769 | 0.079769 | 0.079769 | 0.0 | 0.10 Output | 0.00015568 | 0.00015568 | 0.00015568 | 0.0 | 0.00 Modify | 0.3512 | 0.3512 | 0.3512 | 0.0 | 0.44 Other | | 0.05506 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2892.00 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62892.0 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 31.446000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.143736404257, Press = 0.397940810633949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Sng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2057.2115 -2057.2115 -2136.9679 -2136.9679 308.66552 308.66552 77404.555 77404.555 -15.433369 -15.433369 30000 -2053.6192 -2053.6192 -2136.3203 -2136.3203 320.06191 320.06191 77634.974 77634.974 -103.26224 -103.26224 Loop time of 79.7372 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.149 hours/ns, 12.541 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 | 79.075 | 79.075 | 79.075 | 0.0 | 99.17 Neigh | 0.17986 | 0.17986 | 0.17986 | 0.0 | 0.23 Comm | 0.077444 | 0.077444 | 0.077444 | 0.0 | 0.10 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.34936 | 0.34936 | 0.34936 | 0.0 | 0.44 Other | | 0.05496 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2849.00 ave 2849 max 2849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62920.0 ave 62920 max 62920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62920 Ave neighs/atom = 31.460000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.294658282949, Press = -0.476042717468407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2053.6192 -2053.6192 -2136.3203 -2136.3203 320.06191 320.06191 77634.974 77634.974 -103.26224 -103.26224 31000 -2055.1894 -2055.1894 -2137.0551 -2137.0551 316.82865 316.82865 77350.177 77350.177 112.01792 112.01792 Loop time of 77.202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.445 hours/ns, 12.953 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 | 76.56 | 76.56 | 76.56 | 0.0 | 99.17 Neigh | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.23 Comm | 0.074901 | 0.074901 | 0.074901 | 0.0 | 0.10 Output | 0.00014661 | 0.00014661 | 0.00014661 | 0.0 | 0.00 Modify | 0.33989 | 0.33989 | 0.33989 | 0.0 | 0.44 Other | | 0.0535 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866.00 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62860.0 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 31.430000 Neighbor list builds = 13 Dangerous builds = 0 77509.7969397805 LAMMPS calculation completed