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 = 0.003 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_329881861557_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 -2139.8514 -2139.8514 -2225.9344 -2225.9344 333.15 333.15 73828.774 73828.774 1245.4039 1245.4039 1000 -2037.8936 -2037.8936 -2123.007 -2123.007 329.39777 329.39777 78125.94 78125.94 -100.59519 -100.59519 Loop time of 99.0776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.522 hours/ns, 10.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.39 | 98.39 | 98.39 | 0.0 | 99.31 Neigh | 0.18315 | 0.18315 | 0.18315 | 0.0 | 0.18 Comm | 0.086087 | 0.086087 | 0.086087 | 0.0 | 0.09 Output | 0.00028 | 0.00028 | 0.00028 | 0.0 | 0.00 Modify | 0.36222 | 0.36222 | 0.36222 | 0.0 | 0.37 Other | | 0.05566 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797.00 ave 2797 max 2797 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: 63500.0 ave 63500 max 63500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63500 Ave neighs/atom = 31.750000 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 : 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 -2037.8936 -2037.8936 -2123.007 -2123.007 329.39777 329.39777 78125.94 78125.94 -100.59519 -100.59519 2000 -2045.4009 -2045.4009 -2133.0513 -2133.0513 339.21618 339.21618 77868.818 77868.818 -102.76888 -102.76888 Loop time of 111.472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.965 hours/ns, 8.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.67 | 110.67 | 110.67 | 0.0 | 99.28 Neigh | 0.21587 | 0.21587 | 0.21587 | 0.0 | 0.19 Comm | 0.091907 | 0.091907 | 0.091907 | 0.0 | 0.08 Output | 0.00018508 | 0.00018508 | 0.00018508 | 0.0 | 0.00 Modify | 0.43036 | 0.43036 | 0.43036 | 0.0 | 0.39 Other | | 0.06264 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801.00 ave 2801 max 2801 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: 62956.0 ave 62956 max 62956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62956 Ave neighs/atom = 31.478000 Neighbor list builds = 14 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 -2045.4009 -2045.4009 -2133.0513 -2133.0513 339.21618 339.21618 77868.818 77868.818 -102.76888 -102.76888 3000 -2047.5722 -2047.5722 -2131.2947 -2131.2947 324.0149 324.0149 77479.576 77479.576 187.42735 187.42735 Loop time of 109.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.498 hours/ns, 9.108 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 | 109.03 | 109.03 | 109.03 | 0.0 | 99.30 Neigh | 0.19252 | 0.19252 | 0.19252 | 0.0 | 0.18 Comm | 0.092115 | 0.092115 | 0.092115 | 0.0 | 0.08 Output | 0.00018175 | 0.00018175 | 0.00018175 | 0.0 | 0.00 Modify | 0.42145 | 0.42145 | 0.42145 | 0.0 | 0.38 Other | | 0.05989 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2847.00 ave 2847 max 2847 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: 63224.0 ave 63224 max 63224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63224 Ave neighs/atom = 31.612000 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 : 3000 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 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 104.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.979 hours/ns, 9.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.61 | 103.61 | 103.61 | 0.0 | 99.32 Neigh | 0.18851 | 0.18851 | 0.18851 | 0.0 | 0.18 Comm | 0.086175 | 0.086175 | 0.086175 | 0.0 | 0.08 Output | 0.00018639 | 0.00018639 | 0.00018639 | 0.0 | 0.00 Modify | 0.37726 | 0.37726 | 0.37726 | 0.0 | 0.36 Other | | 0.05753 | | | 0.06 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 109.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.468 hours/ns, 9.117 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.93 | 108.93 | 108.93 | 0.0 | 99.32 Neigh | 0.19217 | 0.19217 | 0.19217 | 0.0 | 0.18 Comm | 0.088971 | 0.088971 | 0.088971 | 0.0 | 0.08 Output | 0.00024735 | 0.00024735 | 0.00024735 | 0.0 | 0.00 Modify | 0.41084 | 0.41084 | 0.41084 | 0.0 | 0.37 Other | | 0.05905 | | | 0.05 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 109.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.353 hours/ns, 9.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.48 | 108.48 | 108.48 | 0.0 | 99.28 Neigh | 0.2077 | 0.2077 | 0.2077 | 0.0 | 0.19 Comm | 0.090755 | 0.090755 | 0.090755 | 0.0 | 0.08 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.4311 | 0.4311 | 0.4311 | 0.0 | 0.39 Other | | 0.05784 | | | 0.05 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 107.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.985 hours/ns, 9.264 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 | 107.18 | 107.18 | 107.18 | 0.0 | 99.29 Neigh | 0.20553 | 0.20553 | 0.20553 | 0.0 | 0.19 Comm | 0.088501 | 0.088501 | 0.088501 | 0.0 | 0.08 Output | 0.00020164 | 0.00020164 | 0.00020164 | 0.0 | 0.00 Modify | 0.41335 | 0.41335 | 0.41335 | 0.0 | 0.38 Other | | 0.05804 | | | 0.05 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 108.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.188 hours/ns, 9.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.89 | 107.89 | 107.89 | 0.0 | 99.28 Neigh | 0.20753 | 0.20753 | 0.20753 | 0.0 | 0.19 Comm | 0.089648 | 0.089648 | 0.089648 | 0.0 | 0.08 Output | 0.0001853 | 0.0001853 | 0.0001853 | 0.0 | 0.00 Modify | 0.42688 | 0.42688 | 0.42688 | 0.0 | 0.39 Other | | 0.0587 | | | 0.05 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 102.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.554 hours/ns, 9.728 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 | 102.07 | 102.07 | 102.07 | 0.0 | 99.29 Neigh | 0.20083 | 0.20083 | 0.20083 | 0.0 | 0.20 Comm | 0.085353 | 0.085353 | 0.085353 | 0.0 | 0.08 Output | 0.00015242 | 0.00015242 | 0.00015242 | 0.0 | 0.00 Modify | 0.38667 | 0.38667 | 0.38667 | 0.0 | 0.38 Other | | 0.05685 | | | 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 95.7915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.609 hours/ns, 10.439 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.118 | 95.118 | 95.118 | 0.0 | 99.30 Neigh | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.20 Comm | 0.077973 | 0.077973 | 0.077973 | 0.0 | 0.08 Output | 0.00015292 | 0.00015292 | 0.00015292 | 0.0 | 0.00 Modify | 0.34783 | 0.34783 | 0.34783 | 0.0 | 0.36 Other | | 0.05451 | | | 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: 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 95.8537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.626 hours/ns, 10.433 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.181 | 95.181 | 95.181 | 0.0 | 99.30 Neigh | 0.19266 | 0.19266 | 0.19266 | 0.0 | 0.20 Comm | 0.078064 | 0.078064 | 0.078064 | 0.0 | 0.08 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.34732 | 0.34732 | 0.34732 | 0.0 | 0.36 Other | | 0.05441 | | | 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 96.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.734 hours/ns, 10.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.568 | 95.568 | 95.568 | 0.0 | 99.30 Neigh | 0.19294 | 0.19294 | 0.19294 | 0.0 | 0.20 Comm | 0.078427 | 0.078427 | 0.078427 | 0.0 | 0.08 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.34982 | 0.34982 | 0.34982 | 0.0 | 0.36 Other | | 0.05468 | | | 0.06 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 95.9489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.652 hours/ns, 10.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.275 | 95.275 | 95.275 | 0.0 | 99.30 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 0.20 Comm | 0.078475 | 0.078475 | 0.078475 | 0.0 | 0.08 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.34788 | 0.34788 | 0.34788 | 0.0 | 0.36 Other | | 0.05407 | | | 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: 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 95.6148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.560 hours/ns, 10.459 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 | 94.957 | 94.957 | 94.957 | 0.0 | 99.31 Neigh | 0.17821 | 0.17821 | 0.17821 | 0.0 | 0.19 Comm | 0.0775 | 0.0775 | 0.0775 | 0.0 | 0.08 Output | 0.00018833 | 0.00018833 | 0.00018833 | 0.0 | 0.00 Modify | 0.34752 | 0.34752 | 0.34752 | 0.0 | 0.36 Other | | 0.05387 | | | 0.06 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 95.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.632 hours/ns, 10.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.203 | 95.203 | 95.203 | 0.0 | 99.30 Neigh | 0.19242 | 0.19242 | 0.19242 | 0.0 | 0.20 Comm | 0.077943 | 0.077943 | 0.077943 | 0.0 | 0.08 Output | 0.00042999 | 0.00042999 | 0.00042999 | 0.0 | 0.00 Modify | 0.34801 | 0.34801 | 0.34801 | 0.0 | 0.36 Other | | 0.05428 | | | 0.06 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 95.9212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.645 hours/ns, 10.425 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.262 | 95.262 | 95.262 | 0.0 | 99.31 Neigh | 0.17914 | 0.17914 | 0.17914 | 0.0 | 0.19 Comm | 0.07789 | 0.07789 | 0.07789 | 0.0 | 0.08 Output | 0.00015434 | 0.00015434 | 0.00015434 | 0.0 | 0.00 Modify | 0.34785 | 0.34785 | 0.34785 | 0.0 | 0.36 Other | | 0.05423 | | | 0.06 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 96.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.676 hours/ns, 10.413 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.359 | 95.359 | 95.359 | 0.0 | 99.30 Neigh | 0.19284 | 0.19284 | 0.19284 | 0.0 | 0.20 Comm | 0.077962 | 0.077962 | 0.077962 | 0.0 | 0.08 Output | 0.00015294 | 0.00015294 | 0.00015294 | 0.0 | 0.00 Modify | 0.34874 | 0.34874 | 0.34874 | 0.0 | 0.36 Other | | 0.05436 | | | 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: 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 95.9856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.663 hours/ns, 10.418 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.312 | 95.312 | 95.312 | 0.0 | 99.30 Neigh | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.20 Comm | 0.078918 | 0.078918 | 0.078918 | 0.0 | 0.08 Output | 0.00015308 | 0.00015308 | 0.00015308 | 0.0 | 0.00 Modify | 0.34754 | 0.34754 | 0.34754 | 0.0 | 0.36 Other | | 0.05443 | | | 0.06 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 95.9028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.640 hours/ns, 10.427 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.23 | 95.23 | 95.23 | 0.0 | 99.30 Neigh | 0.19265 | 0.19265 | 0.19265 | 0.0 | 0.20 Comm | 0.077981 | 0.077981 | 0.077981 | 0.0 | 0.08 Output | 0.0001907 | 0.0001907 | 0.0001907 | 0.0 | 0.00 Modify | 0.348 | 0.348 | 0.348 | 0.0 | 0.36 Other | | 0.05421 | | | 0.06 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 95.8988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.639 hours/ns, 10.428 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.226 | 95.226 | 95.226 | 0.0 | 99.30 Neigh | 0.19276 | 0.19276 | 0.19276 | 0.0 | 0.20 Comm | 0.077376 | 0.077376 | 0.077376 | 0.0 | 0.08 Output | 0.00015272 | 0.00015272 | 0.00015272 | 0.0 | 0.00 Modify | 0.34816 | 0.34816 | 0.34816 | 0.0 | 0.36 Other | | 0.05451 | | | 0.06 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 95.8777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.633 hours/ns, 10.430 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.204 | 95.204 | 95.204 | 0.0 | 99.30 Neigh | 0.19314 | 0.19314 | 0.19314 | 0.0 | 0.20 Comm | 0.077983 | 0.077983 | 0.077983 | 0.0 | 0.08 Output | 0.00015292 | 0.00015292 | 0.00015292 | 0.0 | 0.00 Modify | 0.34775 | 0.34775 | 0.34775 | 0.0 | 0.36 Other | | 0.05474 | | | 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 95.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.638 hours/ns, 10.428 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.221 | 95.221 | 95.221 | 0.0 | 99.30 Neigh | 0.19276 | 0.19276 | 0.19276 | 0.0 | 0.20 Comm | 0.078087 | 0.078087 | 0.078087 | 0.0 | 0.08 Output | 0.00015412 | 0.00015412 | 0.00015412 | 0.0 | 0.00 Modify | 0.34816 | 0.34816 | 0.34816 | 0.0 | 0.36 Other | | 0.05463 | | | 0.06 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 95.9574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.655 hours/ns, 10.421 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.284 | 95.284 | 95.284 | 0.0 | 99.30 Neigh | 0.19289 | 0.19289 | 0.19289 | 0.0 | 0.20 Comm | 0.077893 | 0.077893 | 0.077893 | 0.0 | 0.08 Output | 0.00015484 | 0.00015484 | 0.00015484 | 0.0 | 0.00 Modify | 0.348 | 0.348 | 0.348 | 0.0 | 0.36 Other | | 0.05393 | | | 0.06 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 96.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.722 hours/ns, 10.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.524 | 95.524 | 95.524 | 0.0 | 99.30 Neigh | 0.19304 | 0.19304 | 0.19304 | 0.0 | 0.20 Comm | 0.078508 | 0.078508 | 0.078508 | 0.0 | 0.08 Output | 0.0001555 | 0.0001555 | 0.0001555 | 0.0 | 0.00 Modify | 0.34814 | 0.34814 | 0.34814 | 0.0 | 0.36 Other | | 0.05416 | | | 0.06 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 95.8801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.633 hours/ns, 10.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.205 | 95.205 | 95.205 | 0.0 | 99.30 Neigh | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.20 Comm | 0.079242 | 0.079242 | 0.079242 | 0.0 | 0.08 Output | 0.00019144 | 0.00019144 | 0.00019144 | 0.0 | 0.00 Modify | 0.34819 | 0.34819 | 0.34819 | 0.0 | 0.36 Other | | 0.0543 | | | 0.06 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 95.9574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.655 hours/ns, 10.421 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 ----al --------------------------------------------------------------- Pair | 95.097 | 95.097 | 95.097 | 0.0 | 99.31 Neigh | 0.17907 | 0.17907 | 0.17907 | 0.0 | 0.19 Comm | 0.077082 | 0.077082 | 0.077082 | 0.0 | 0.08 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.34601 | 0.34601 | 0.34601 | 0.0 | 0.36 Other | | 0.0536 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2831.00 ave 2831 max 2831 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: 63264.0 ave 63264 max 63264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63264 Ave neighs/atom = 31.632000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.235479964316, Press = 0.750864404572212 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 -2056.8294 -2056.8294 -2138.6481 -2138.6481 316.64665 316.64665 77545.262 77545.262 28.037945 28.037945 27000 -2057.5811 -2057.5811 -2137.9387 -2137.9387 310.992 310.992 77648.413 77648.413 -299.68202 -299.68202 Loop time of 95.9353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.649 hours/ns, 10.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.281 | 95.281 | 95.281 | 0.0 | 99.32 Neigh | 0.17918 | 0.17918 | 0.17918 | 0.0 | 0.19 Comm | 0.076401 | 0.076401 | 0.076401 | 0.0 | 0.08 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.3453 | 0.3453 | 0.3453 | 0.0 | 0.36 Other | | 0.05356 | | | 0.06 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: 62740.0 ave 62740 max 62740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62740 Ave neighs/atom = 31.370000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.239152160633, Press = -0.863451598773471 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 -2057.5811 -2057.5811 -2137.9387 -2137.9387 310.992 310.992 77648.413 77648.413 -299.68202 -299.68202 28000 -2056.1241 -2056.1241 -2136.9567 -2136.9567 312.83079 312.83079 77173.097 77173.097 389.6784 389.6784 Loop time of 96.3067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.752 hours/ns, 10.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.651 | 95.651 | 95.651 | 0.0 | 99.32 Neigh | 0.1793 | 0.1793 | 0.1793 | 0.0 | 0.19 Comm | 0.076432 | 0.076432 | 0.076432 | 0.0 | 0.08 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.34628 | 0.34628 | 0.34628 | 0.0 | 0.36 Other | | 0.05383 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856.00 ave 2856 max 2856 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: 63232.0 ave 63232 max 63232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63232 Ave neighs/atom = 31.616000 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.247906026081, Press = -0.365819478801188 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 -2056.1241 -2056.1241 -2136.9567 -2136.9567 312.83079 312.83079 77173.097 77173.097 389.6784 389.6784 29000 -2057.2115 -2057.2115 -2136.9679 -2136.9679 308.66552 308.66552 77404.555 77404.555 -15.433369 -15.433369 Loop time of 96.0486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.680 hours/ns, 10.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.378 | 95.378 | 95.378 | 0.0 | 99.30 Neigh | 0.19322 | 0.19322 | 0.19322 | 0.0 | 0.20 Comm | 0.078098 | 0.078098 | 0.078098 | 0.0 | 0.08 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.34626 | 0.34626 | 0.34626 | 0.0 | 0.36 Other | | 0.05329 | | | 0.06 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: 63312.0 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 31.656000 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 313.227276822704, Press = 0.574499929318855 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 Step TotEng 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 96.1591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.711 hours/ns, 10.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.502 | 95.502 | 95.502 | 0.0 | 99.32 Neigh | 0.17916 | 0.17916 | 0.17916 | 0.0 | 0.19 Comm | 0.077286 | 0.077286 | 0.077286 | 0.0 | 0.08 Output | 0.00016114 | 0.00016114 | 0.00016114 | 0.0 | 0.00 Modify | 0.34707 | 0.34707 | 0.34707 | 0.0 | 0.36 Other | | 0.05363 | | | 0.06 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 97.0144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.948 hours/ns, 10.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.353 | 96.353 | 96.353 | 0.0 | 99.32 Neigh | 0.1803 | 0.1803 | 0.1803 | 0.0 | 0.19 Comm | 0.077065 | 0.077065 | 0.077065 | 0.0 | 0.08 Output | 0.00015407 | 0.00015407 | 0.00015407 | 0.0 | 0.00 Modify | 0.34998 | 0.34998 | 0.34998 | 0.0 | 0.36 Other | | 0.05389 | | | 0.06 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