LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6294254851 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_486450342170_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.629 47175.629 3899.0286 3899.0286 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04718 494.04718 Loop time of 362.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.606 hours/ns, 2.761 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 | 361.27 | 361.27 | 361.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.04 Output | 0.00034675 | 0.00034675 | 0.00034675 | 0.0 | 0.00 Modify | 0.67109 | 0.67109 | 0.67109 | 0.0 | 0.19 Other | | 0.09596 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04718 494.04718 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8347 -1046.8347 Loop time of 338.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.018 hours/ns, 2.955 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 | 337.52 | 337.52 | 337.52 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.04 Output | 0.00022633 | 0.00022633 | 0.00022633 | 0.0 | 0.00 Modify | 0.6944 | 0.6944 | 0.6944 | 0.0 | 0.21 Other | | 0.09846 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439234 ave 439234 max 439234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439234 Ave neighs/atom = 109.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8347 -1046.8347 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45552 -350.45552 Loop time of 335.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.089 hours/ns, 2.984 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 | 334.18 | 334.18 | 334.18 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.04 Output | 0.00027322 | 0.00027322 | 0.00027322 | 0.0 | 0.00 Modify | 0.68841 | 0.68841 | 0.68841 | 0.0 | 0.21 Other | | 0.09815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437948 ave 437948 max 437948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437948 Ave neighs/atom = 109.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45552 -350.45552 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31916 335.31916 48032.291 48032.291 -376.54444 -376.54444 Loop time of 338.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.922 hours/ns, 2.958 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 | 337.18 | 337.18 | 337.18 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.04 Output | 0.00023004 | 0.00023004 | 0.00023004 | 0.0 | 0.00 Modify | 0.69141 | 0.69141 | 0.69141 | 0.0 | 0.20 Other | | 0.09911 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438708 ave 438708 max 438708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438708 Ave neighs/atom = 109.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31916 335.31916 48032.291 48032.291 -376.54444 -376.54444 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363666 -56.363666 Loop time of 338.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.072 hours/ns, 2.953 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 | 337.7 | 337.7 | 337.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.04 Output | 0.00019978 | 0.00019978 | 0.00019978 | 0.0 | 0.00 Modify | 0.71167 | 0.71167 | 0.71167 | 0.0 | 0.21 Other | | 0.09932 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438030 ave 438030 max 438030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438030 Ave neighs/atom = 109.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700724065344, Press = 165.824885473052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363666 -56.363666 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.39621 -763.39621 Loop time of 343.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.304 hours/ns, 2.915 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 | 342.11 | 342.11 | 342.11 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.04 Output | 0.00018852 | 0.00018852 | 0.00018852 | 0.0 | 0.00 Modify | 0.73559 | 0.73559 | 0.73559 | 0.0 | 0.21 Other | | 0.09995 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438900 ave 438900 max 438900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438900 Ave neighs/atom = 109.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418478407816, Press = 3.05307676036984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.39621 -763.39621 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81462 -231.81462 Loop time of 338.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.901 hours/ns, 2.958 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 | 337.07 | 337.07 | 337.07 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.04 Output | 0.00019028 | 0.00019028 | 0.00019028 | 0.0 | 0.00 Modify | 0.72552 | 0.72552 | 0.72552 | 0.0 | 0.21 Other | | 0.09825 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437824 ave 437824 max 437824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437824 Ave neighs/atom = 109.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306553707, Press = -26.4790305456393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81462 -231.81462 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3738 1691.3738 Loop time of 340.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.592 hours/ns, 2.937 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 | 339.55 | 339.55 | 339.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.04 Output | 0.00019239 | 0.00019239 | 0.00019239 | 0.0 | 0.00 Modify | 0.72566 | 0.72566 | 0.72566 | 0.0 | 0.21 Other | | 0.09971 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438506 ave 438506 max 438506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438506 Ave neighs/atom = 109.6265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049709606, Press = -18.5966576029458 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3738 1691.3738 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9859 2704.9859 Loop time of 340.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.612 hours/ns, 2.936 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 | 339.63 | 339.63 | 339.63 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.04 Output | 0.00022821 | 0.00022821 | 0.00022821 | 0.0 | 0.00 Modify | 0.72776 | 0.72776 | 0.72776 | 0.0 | 0.21 Other | | 0.1001 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441114 ave 441114 max 441114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441114 Ave neighs/atom = 110.2785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377253069836, Press = 7.67460394023329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9859 2704.9859 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07023 138.07023 Loop time of 342.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.118 hours/ns, 2.920 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 | 341.44 | 341.44 | 341.44 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.04 Output | 0.00019034 | 0.00019034 | 0.00019034 | 0.0 | 0.00 Modify | 0.73345 | 0.73345 | 0.73345 | 0.0 | 0.21 Other | | 0.09927 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441480 ave 441480 max 441480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441480 Ave neighs/atom = 110.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646983521825, Press = 7.0427358205464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07023 138.07023 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47804 332.47804 48040.925 48040.925 -551.23962 -551.23962 Loop time of 339.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.438 hours/ns, 2.941 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 | 338.99 | 338.99 | 338.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.04 Output | 0.00018791 | 0.00018791 | 0.00018791 | 0.0 | 0.00 Modify | 0.73237 | 0.73237 | 0.73237 | 0.0 | 0.22 Other | | 0.09939 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438876 ave 438876 max 438876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438876 Ave neighs/atom = 109.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418372613641, Press = 5.08556925972409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47804 332.47804 48040.925 48040.925 -551.23962 -551.23962 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.7751 323.7751 48042.771 48042.771 -781.88969 -781.88969 Loop time of 340.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.708 hours/ns, 2.933 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 | 339.96 | 339.96 | 339.96 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.04 Output | 0.00023543 | 0.00023543 | 0.00023543 | 0.0 | 0.00 Modify | 0.733 | 0.733 | 0.733 | 0.0 | 0.21 Other | | 0.09934 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438414 ave 438414 max 438414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438414 Ave neighs/atom = 109.6035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3261266738, Press = 0.621023403472285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.7751 323.7751 48042.771 48042.771 -781.88969 -781.88969 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.28057 332.28057 48058.409 48058.409 -1112.5702 -1112.5702 Loop time of 340.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.632 hours/ns, 2.935 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 | 339.69 | 339.69 | 339.69 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.04 Output | 0.00018915 | 0.00018915 | 0.00018915 | 0.0 | 0.00 Modify | 0.73199 | 0.73199 | 0.73199 | 0.0 | 0.21 Other | | 0.09957 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438056 ave 438056 max 438056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438056 Ave neighs/atom = 109.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201632971074, Press = -4.86004114135089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.28057 332.28057 48058.409 48058.409 -1112.5702 -1112.5702 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78888 331.78888 47990.607 47990.607 1019.6147 1019.6147 Loop time of 339.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.293 hours/ns, 2.946 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 | 338.47 | 338.47 | 338.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.04 Output | 0.00019025 | 0.00019025 | 0.00019025 | 0.0 | 0.00 Modify | 0.73006 | 0.73006 | 0.73006 | 0.0 | 0.22 Other | | 0.09965 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437652 ave 437652 max 437652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437652 Ave neighs/atom = 109.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883098976647, Press = -5.27110950134362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.125 -13815.125 -13986.631 -13986.631 331.78888 331.78888 47990.607 47990.607 1019.6147 1019.6147 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.6087 329.6087 47947.634 47947.634 2091.2954 2091.2954 Loop time of 341.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.820 hours/ns, 2.930 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 | 340.36 | 340.36 | 340.36 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15287 | 0.15287 | 0.15287 | 0.0 | 0.04 Output | 0.00019256 | 0.00019256 | 0.00019256 | 0.0 | 0.00 Modify | 0.73523 | 0.73523 | 0.73523 | 0.0 | 0.22 Other | | 0.09934 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439640 ave 439640 max 439640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439640 Ave neighs/atom = 109.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945227801471, Press = -1.07041323987405 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.6087 329.6087 47947.634 47947.634 2091.2954 2091.2954 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10904 340.10904 47978.936 47978.936 881.49832 881.49832 Loop time of 341.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.901 hours/ns, 2.927 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 | 340.67 | 340.67 | 340.67 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.04 Output | 0.00019105 | 0.00019105 | 0.00019105 | 0.0 | 0.00 Modify | 0.7277 | 0.7277 | 0.7277 | 0.0 | 0.21 Other | | 0.09859 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441290 ave 441290 max 441290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441290 Ave neighs/atom = 110.3225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165284443884, Press = 3.03283166248539 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10904 340.10904 47978.936 47978.936 881.49832 881.49832 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65398 334.65398 48029.179 48029.179 203.7247 203.7247 Loop time of 337.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.809 hours/ns, 2.961 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 | 336.74 | 336.74 | 336.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.04 Output | 0.00026689 | 0.00026689 | 0.00026689 | 0.0 | 0.00 Modify | 0.7211 | 0.7211 | 0.7211 | 0.0 | 0.21 Other | | 0.09847 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440506 ave 440506 max 440506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440506 Ave neighs/atom = 110.1265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.21842286823, Press = 3.24641691648351 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.87 -13811.87 -13984.857 -13984.857 334.65398 334.65398 48029.179 48029.179 203.7247 203.7247 18000 -13816.818 -13816.818 -13989.721 -13989.721 334.4924 334.4924 48041.641 48041.641 -733.90722 -733.90722 Loop time of 338.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.138 hours/ns, 2.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.93 | 337.93 | 337.93 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.04 Output | 0.00019339 | 0.00019339 | 0.00019339 | 0.0 | 0.00 Modify | 0.71625 | 0.71625 | 0.71625 | 0.0 | 0.21 Other | | 0.09778 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438484 ave 438484 max 438484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438484 Ave neighs/atom = 109.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202231179852, Press = 1.97380682413949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.818 -13816.818 -13989.721 -13989.721 334.4924 334.4924 48041.641 48041.641 -733.90722 -733.90722 19000 -13817.353 -13817.353 -13987.712 -13987.712 329.57232 329.57232 48048.39 48048.39 -779.28929 -779.28929 Loop time of 339.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.170 hours/ns, 2.950 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 | 338.03 | 338.03 | 338.03 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.04 Output | 0.00018889 | 0.00018889 | 0.00018889 | 0.0 | 0.00 Modify | 0.72853 | 0.72853 | 0.72853 | 0.0 | 0.21 Other | | 0.09828 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438258 ave 438258 max 438258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438258 Ave neighs/atom = 109.5645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166826320902, Press = -0.627611099115679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.353 -13817.353 -13987.712 -13987.712 329.57232 329.57232 48048.39 48048.39 -779.28929 -779.28929 20000 -13815.552 -13815.552 -13989.012 -13989.012 335.57029 335.57029 48038.941 48038.941 -460.16501 -460.16501 Loop time of 336.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.523 hours/ns, 2.970 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 | 335.71 | 335.71 | 335.71 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.04 Output | 0.00018845 | 0.00018845 | 0.00018845 | 0.0 | 0.00 Modify | 0.72053 | 0.72053 | 0.72053 | 0.0 | 0.21 Other | | 0.09796 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437488 ave 437488 max 437488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437488 Ave neighs/atom = 109.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.089406417674, Press = -1.41891143884692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.984.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.484 -13833.484 -13997.282 -13997.282 316.87824 316.87824 48022.919 48022.919 -1277.017 -1277.017 21000 -13840.248 -13840.248 -13998.452 -13998.452 306.0565 306.0565 47924.908 47924.908 1336.3257 1336.3257 Loop time of 333.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.645 hours/ns, 2.998 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 | 332.56 | 332.56 | 332.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.04 Output | 0.00018832 | 0.00018832 | 0.00018832 | 0.0 | 0.00 Modify | 0.71282 | 0.71282 | 0.71282 | 0.0 | 0.21 Other | | 0.09815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438866 ave 438866 max 438866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438866 Ave neighs/atom = 109.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545984144408, Press = -3.16006104955466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.248 -13840.248 -13998.452 -13998.452 306.0565 306.0565 47924.908 47924.908 1336.3257 1336.3257 22000 -13833.833 -13833.833 -14001.094 -14001.094 323.57686 323.57686 47929.305 47929.305 1131.0378 1131.0378 Loop time of 339.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.352 hours/ns, 2.944 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 | 338.7 | 338.7 | 338.7 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.04 Output | 0.00022779 | 0.00022779 | 0.00022779 | 0.0 | 0.00 Modify | 0.72379 | 0.72379 | 0.72379 | 0.0 | 0.21 Other | | 0.09897 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442062 ave 442062 max 442062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442062 Ave neighs/atom = 110.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539694085695, Press = 4.05190892717294 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.833 -13833.833 -14001.094 -14001.094 323.57686 323.57686 47929.305 47929.305 1131.0378 1131.0378 23000 -13842.89 -13842.89 -14001.618 -14001.618 307.06838 307.06838 48010.819 48010.819 -1501.8643 -1501.8643 Loop time of 335.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.093 hours/ns, 2.984 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 | 334.17 | 334.17 | 334.17 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.04 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.71635 | 0.71635 | 0.71635 | 0.0 | 0.21 Other | | 0.09818 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441758 ave 441758 max 441758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441758 Ave neighs/atom = 110.4395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428469407183, Press = -0.469284104656431 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13842.89 -13842.89 -14001.618 -14001.618 307.06838 307.06838 48010.819 48010.819 -1501.8643 -1501.8643 24000 -13837.868 -13837.868 -13999.386 -13999.386 312.46734 312.46734 47948.204 47948.204 580.3401 580.3401 Loop time of 334.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.982 hours/ns, 2.987 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 | 333.77 | 333.77 | 333.77 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.04 Output | 0.00024309 | 0.00024309 | 0.00024309 | 0.0 | 0.00 Modify | 0.72124 | 0.72124 | 0.72124 | 0.0 | 0.22 Other | | 0.09866 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439074 ave 439074 max 439074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439074 Ave neighs/atom = 109.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396038487969, Press = -3.25678228553792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13837.868 -13837.868 -13999.386 -13999.386 312.46734 312.46734 47948.204 47948.204 580.3401 580.3401 25000 -13839.687 -13839.687 -13998.244 -13998.244 306.73793 306.73793 47928.84 47928.84 1034.8062 1034.8062 Loop time of 336.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.352 hours/ns, 2.976 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 | 335.09 | 335.09 | 335.09 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.04 Output | 0.0001888 | 0.0001888 | 0.0001888 | 0.0 | 0.00 Modify | 0.72826 | 0.72826 | 0.72826 | 0.0 | 0.22 Other | | 0.09893 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441158 ave 441158 max 441158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441158 Ave neighs/atom = 110.2895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395061520255, Press = 0.572896838098054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13839.687 -13839.687 -13998.244 -13998.244 306.73793 306.73793 47928.84 47928.84 1034.8062 1034.8062 26000 -13836.537 -13836.537 -13996.368 -13996.368 309.20497 309.20497 48017.317 48017.317 -1117.8792 -1117.8792 Loop time of 334.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.960 hours/ns, 2.988 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 | 333.69 | 333.69 | 333.69 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.04 Output | 0.00018745 | 0.00018745 | 0.00018745 | 0.0 | 0.00 Modify | 0.71425 | 0.71425 | 0.71425 | 0.0 | 0.21 Other | | 0.09849 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441894 ave 441894 max 441894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441894 Ave neighs/atom = 110.4735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301100605987, Press = 0.486122436080408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13836.537 -13836.537 -13996.368 -13996.368 309.20497 309.20497 48017.317 48017.317 -1117.8792 -1117.8792 27000 -13836.622 -13836.622 -13998.997 -13998.997 314.12526 314.12526 47972.623 47972.623 -107.16922 -107.16922 Loop time of 335.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.122 hours/ns, 2.983 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 | 334.27 | 334.27 | 334.27 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.04 Output | 0.00018902 | 0.00018902 | 0.00018902 | 0.0 | 0.00 Modify | 0.71741 | 0.71741 | 0.71741 | 0.0 | 0.21 Other | | 0.09833 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439044 ave 439044 max 439044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439044 Ave neighs/atom = 109.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265752001813, Press = -3.64279845335317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13836.622 -13836.622 -13998.997 -13998.997 314.12526 314.12526 47972.623 47972.623 -107.16922 -107.16922 28000 -13834.948 -13834.948 -14001.113 -14001.113 321.45737 321.45737 47941.366 47941.366 692.74365 692.74365 Loop time of 336.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.481 hours/ns, 2.971 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 | 335.56 | 335.56 | 335.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.04 Output | 0.0001903 | 0.0001903 | 0.0001903 | 0.0 | 0.00 Modify | 0.72109 | 0.72109 | 0.72109 | 0.0 | 0.21 Other | | 0.09815 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440512 ave 440512 max 440512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440512 Ave neighs/atom = 110.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.260047274323, Press = 0.483951303485172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13834.948 -13834.948 -14001.113 -14001.113 321.45737 321.45737 47941.366 47941.366 692.74365 692.74365 29000 -13837.723 -13837.723 -14001.94 -14001.94 317.68968 317.68968 47998.8 47998.8 -1038.3762 -1038.3762 Loop time of 337.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.768 hours/ns, 2.962 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 | 336.59 | 336.59 | 336.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.04 Output | 0.00018685 | 0.00018685 | 0.00018685 | 0.0 | 0.00 Modify | 0.72549 | 0.72549 | 0.72549 | 0.0 | 0.21 Other | | 0.09942 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441578 ave 441578 max 441578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441578 Ave neighs/atom = 110.3945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.284443356202, Press = -0.235656817492821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13837.723 -13837.723 -14001.94 -14001.94 317.68968 317.68968 47998.8 47998.8 -1038.3762 -1038.3762 30000 -13836.784 -13836.784 -14001.395 -14001.395 318.45199 318.45199 47973.955 47973.955 -393.12384 -393.12384 Loop time of 340.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.506 hours/ns, 2.939 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 | 339.23 | 339.23 | 339.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.04 Output | 0.0001913 | 0.0001913 | 0.0001913 | 0.0 | 0.00 Modify | 0.73748 | 0.73748 | 0.73748 | 0.0 | 0.22 Other | | 0.09993 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439542 ave 439542 max 439542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439542 Ave neighs/atom = 109.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183643211243, Press = -1.46748729549764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13836.784 -13836.784 -14001.395 -14001.395 318.45199 318.45199 47973.955 47973.955 -393.12384 -393.12384 31000 -13832.409 -13832.409 -13997.356 -13997.356 319.10171 319.10171 47942.97 47942.97 1026.7454 1026.7454 Loop time of 341.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.864 hours/ns, 2.928 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| %------------------------------------------------------ Pair | 340.51 | 340.51 | 340.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.04 Output | 0.00024551 | 0.00024551 | 0.00024551 | 0.0 | 0.00 Modify | 0.73964 | 0.73964 | 0.73964 | 0.0 | 0.22 Other | | 0.09983 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445040 ave 445040 max 445040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445040 Ave neighs/atom = 111.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442632998933, Press = 0.984992784595329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13879.935 -13879.935 -14017.459 -14017.459 266.04815 266.04815 47855.672 47855.672 685.50568 685.50568 32000 -13878.966 -13878.966 -14016.677 -14016.677 266.4102 266.4102 47899.183 47899.183 -554.47927 -554.47927 Loop time of 337.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.635 hours/ns, 2.967 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 | 336.11 | 336.11 | 336.11 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.04 Output | 0.00018824 | 0.00018824 | 0.00018824 | 0.0 | 0.00 Modify | 0.72716 | 0.72716 | 0.72716 | 0.0 | 0.22 Other | | 0.09971 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444672 ave 444672 max 444672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444672 Ave neighs/atom = 111.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44252242871, Press = -0.621439092154511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13878.966 -13878.966 -14016.677 -14016.677 266.4102 266.4102 47899.183 47899.183 -554.47927 -554.47927 33000 -13878.291 -13878.291 -14018.842 -14018.842 271.90611 271.90611 47919.19 47919.19 -1182.5023 -1182.5023 Loop time of 341.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.811 hours/ns, 2.930 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 | 340.31 | 340.31 | 340.31 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.04 Output | 0.00028951 | 0.00028951 | 0.00028951 | 0.0 | 0.00 Modify | 0.75112 | 0.75112 | 0.75112 | 0.0 | 0.22 Other | | 0.1008 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443170 ave 443170 max 443170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443170 Ave neighs/atom = 110.7925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356253330838, Press = 2.25594315728755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13878.291 -13878.291 -14018.842 -14018.842 271.90611 271.90611 47919.19 47919.19 -1182.5023 -1182.5023 34000 -13877.34 -13877.34 -14019.773 -14019.773 275.54722 275.54722 47833.613 47833.613 1192.6666 1192.6666 Loop time of 342.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.262 hours/ns, 2.916 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 | 341.94 | 341.94 | 341.94 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.04 Output | 0.00018623 | 0.00018623 | 0.00018623 | 0.0 | 0.00 Modify | 0.75008 | 0.75008 | 0.75008 | 0.0 | 0.22 Other | | 0.1016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442384 ave 442384 max 442384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442384 Ave neighs/atom = 110.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354388385183, Press = 1.95429638612532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update e 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 = 11 11 11 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 : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13899.128 -13899.128 -14029.613 -14029.613 252.43362 252.43362 47795.343 47795.343 840.73148 840.73148 35000 -13895.514 -13895.514 -14025.655 -14025.655 251.76721 251.76721 47773.277 47773.277 1874.8087 1874.8087 Loop time of 339.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.427 hours/ns, 2.942 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 | 338.96 | 338.96 | 338.96 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.04 Output | 0.00018775 | 0.00018775 | 0.00018775 | 0.0 | 0.00 Modify | 0.72996 | 0.72996 | 0.72996 | 0.0 | 0.21 Other | | 0.09932 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447334 ave 447334 max 447334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447334 Ave neighs/atom = 111.8335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.682191496117, Press = 1.66950103346915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13895.514 -13895.514 -14025.655 -14025.655 251.76721 251.76721 47773.277 47773.277 1874.8087 1874.8087 36000 -13897.159 -13897.159 -14028.15 -14028.15 253.41186 253.41186 47794.524 47794.524 1055.0124 1055.0124 Loop time of 341.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.966 hours/ns, 2.925 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 | 340.88 | 340.88 | 340.88 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.04 Output | 0.00018984 | 0.00018984 | 0.00018984 | 0.0 | 0.00 Modify | 0.75129 | 0.75129 | 0.75129 | 0.0 | 0.22 Other | | 0.09989 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447650 ave 447650 max 447650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447650 Ave neighs/atom = 111.9125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.657481501447, Press = 0.574878692641224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13897.159 -13897.159 -14028.15 -14028.15 253.41186 253.41186 47794.524 47794.524 1055.0124 1055.0124 37000 -13903.097 -13903.097 -14030.227 -14030.227 245.94142 245.94142 47783.76 47783.76 1024.3872 1024.3872 Loop time of 343.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.280 hours/ns, 2.915 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 | 342.01 | 342.01 | 342.01 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.04 Output | 0.00019179 | 0.00019179 | 0.00019179 | 0.0 | 0.00 Modify | 0.74414 | 0.74414 | 0.74414 | 0.0 | 0.22 Other | | 0.09928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447648 ave 447648 max 447648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447648 Ave neighs/atom = 111.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.6372370903, Press = 0.454493425068362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13903.097 -13903.097 -14030.227 -14030.227 245.94142 245.94142 47783.76 47783.76 1024.3872 1024.3872 38000 -13896.384 -13896.384 -14029.226 -14029.226 256.99266 256.99266 47803.723 47803.723 742.89032 742.89032 Loop time of 341.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.774 hours/ns, 2.931 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 | 340.19 | 340.19 | 340.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.04 Output | 0.00018499 | 0.00018499 | 0.00018499 | 0.0 | 0.00 Modify | 0.74239 | 0.74239 | 0.74239 | 0.0 | 0.22 Other | | 0.1004 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447558 ave 447558 max 447558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447558 Ave neighs/atom = 111.8895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.599453410917, Press = 0.455770835303358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13896.384 -13896.384 -14029.226 -14029.226 256.99266 256.99266 47803.723 47803.723 742.89032 742.89032 39000 -13899.122 -13899.122 -14028.879 -14028.879 251.02404 251.02404 47767.184 47767.184 1800.972 1800.972 Loop time of 339.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.249 hours/ns, 2.947 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 | 338.32 | 338.32 | 338.32 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.04 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.73186 | 0.73186 | 0.73186 | 0.0 | 0.22 Other | | 0.09909 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447262 ave 447262 max 447262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447262 Ave neighs/atom = 111.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.629732259369, Press = 0.694149277323719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13899.122 -13899.122 -14028.879 -14028.879 251.02404 251.02404 47767.184 47767.184 1800.972 1800.972 40000 -13897.453 -13897.453 -14028.388 -14028.388 253.30361 253.30361 47720.379 47720.379 3168.6202 3168.6202 Loop time of 339.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.177 hours/ns, 2.950 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 | 338.06 | 338.06 | 338.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.04 Output | 0.00026004 | 0.00026004 | 0.00026004 | 0.0 | 0.00 Modify | 0.73322 | 0.73322 | 0.73322 | 0.0 | 0.22 Other | | 0.09871 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448036 ave 448036 max 448036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448036 Ave neighs/atom = 112.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.602402199593, Press = -0.134851455803116 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13897.453 -13897.453 -14028.388 -14028.388 253.30361 253.30361 47720.379 47720.379 3168.6202 3168.6202 41000 -13900.411 -13900.411 -14029.878 -14029.878 250.46119 250.46119 47770.657 47770.657 1469.6233 1469.6233 Loop time of 338.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.029 hours/ns, 2.954 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 | 337.52 | 337.52 | 337.52 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.04 Output | 0.00022962 | 0.00022962 | 0.00022962 | 0.0 | 0.00 Modify | 0.73143 | 0.73143 | 0.73143 | 0.0 | 0.22 Other | | 0.09878 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449928 ave 449928 max 449928 min Histogram: 0 0 0 0 0 0 0 0 Total # of neighbors = 443544 Ave neighs/atom = 110.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415790744364, Press = 0.854143667052651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13878.587 -13878.587 -14019.278 -14019.278 272.17503 272.17503 47808.855 47808.855 1832.7744 1832.7744 42000 -13875.001 -13875.001 -14017.42 -14017.42 275.5188 275.5188 47926.981 47926.981 -1341.8059 -1341.8059 Loop time of 339.099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.194 hours/ns, 2.949 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 | 338.12 | 338.12 | 338.12 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.04 Output | 0.00019132 | 0.00019132 | 0.00019132 | 0.0 | 0.00 Modify | 0.73161 | 0.73161 | 0.73161 | 0.0 | 0.22 Other | | 0.09977 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446534 ave 446534 max 446534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446534 Ave neighs/atom = 111.6335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400815652509, Press = -1.24612456786541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13875.001 -13875.001 -14017.42 -14017.42 275.5188 275.5188 47926.981 47926.981 -1341.8059 -1341.8059 43000 -13878.307 -13878.307 -14019.465 -14019.465 273.08071 273.08071 47915.933 47915.933 -1210.2345 -1210.2345 Loop time of 335.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.210 hours/ns, 2.980 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 | 334.58 | 334.58 | 334.58 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.04 Output | 0.00024504 | 0.00024504 | 0.00024504 | 0.0 | 0.00 Modify | 0.72503 | 0.72503 | 0.72503 | 0.0 | 0.22 Other | | 0.1003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442344 ave 442344 max 442344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442344 Ave neighs/atom = 110.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394552400884, Press = 1.34166997410076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13878.307 -13878.307 -14019.465 -14019.465 273.08071 273.08071 47915.933 47915.933 -1210.2345 -1210.2345 44000 -13869.947 -13869.947 -14013.606 -14013.606 277.91772 277.91772 47858.367 47858.367 1133.572 1133.572 Loop time of 338.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.017 hours/ns, 2.955 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 | 337.47 | 337.47 | 337.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.04 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.73934 | 0.73934 | 0.73934 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442482 ave 442482 max 442482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442482 Ave neighs/atom = 110.6205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415043906429, Press = 1.51072910686343 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13869.947 -13869.947 -14013.606 -14013.606 277.91772 277.91772 47858.367 47858.367 1133.572 1133.572 45000 -13879.18 -13879.18 -14019.61 -14019.61 271.67227 271.67227 47866.843 47866.843 198.29216 198.29216 Loop time of 341.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.865 hours/ns, 2.928 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 | 340.53 | 340.53 | 340.53 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.04 Output | 0.00018935 | 0.00018935 | 0.00018935 | 0.0 | 0.00 Modify | 0.73504 | 0.73504 | 0.73504 | 0.0 | 0.22 Other | | 0.1005 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444626 ave 444626 max 444626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444626 Ave neighs/atom = 111.1565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435612959789, Press = 0.0641511791460661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13879.18 -13879.18 -14019.61 -14019.61 271.67227 271.67227 47866.843 47866.843 198.29216 198.29216 46000 -13880.482 -13880.482 -14018.286 -14018.286 266.59154 266.59154 47901.421 47901.421 -791.26727 -791.26727 Loop time of 336.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.361 hours/ns, 2.975 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 | 335.12 | 335.12 | 335.12 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.04 Output | 0.00018998 | 0.00018998 | 0.00018998 | 0.0 | 0.00 Modify | 0.72499 | 0.72499 | 0.72499 | 0.0 | 0.22 Other | | 0.09951 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444264 ave 444264 max 444264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444264 Ave neighs/atom = 111.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418357491526, Press = 0.72201507915541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13880.482 -13880.482 -14018.286 -14018.286 266.59154 266.59154 47901.421 47901.421 -791.26727 -791.26727 47000 -13874.61 -13874.61 -14016.567 -14016.567 274.62582 274.62582 47884.761 47884.761 51.80073 51.80073 Loop time of 337.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.868 hours/ns, 2.959 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 | 336.94 | 336.94 | 336.94 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.04 Output | 0.00018916 | 0.00018916 | 0.00018916 | 0.0 | 0.00 Modify | 0.73821 | 0.73821 | 0.73821 | 0.0 | 0.22 Other | | 0.09958 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443120 ave 443120 max 443120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443120 Ave neighs/atom = 110.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383678876924, Press = 1.07834724611442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13874.61 -13874.61 -14016.567 -14016.567 274.62582 274.62582 47884.761 47884.761 51.80073 51.80073 48000 -13879.932 -13879.932 -14019.968 -14019.968 270.90845 270.90845 47870.121 47870.121 -33.042177 -33.042177 Loop time of 336.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.393 hours/ns, 2.974 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 | 335.24 | 335.24 | 335.24 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.04 Output | 0.00019343 | 0.00019343 | 0.00019343 | 0.0 | 0.00 Modify | 0.72262 | 0.72262 | 0.72262 | 0.0 | 0.21 Other | | 0.09951 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogramn Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444620 ave 444620 max 444620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444620 Ave neighs/atom = 111.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.62325917459, Press = 0.486672377173326 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13899.026 -13899.026 -14026.433 -14026.433 246.47755 246.47755 47861.657 47861.657 -726.10069 -726.10069 49000 -13897.658 -13897.658 -14028.262 -14028.262 252.66238 252.66238 47851.24 47851.24 -654.00329 -654.00329 Loop time of 337.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.652 hours/ns, 2.966 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 | 336.16 | 336.16 | 336.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.04 Output | 0.00019142 | 0.00019142 | 0.00019142 | 0.0 | 0.00 Modify | 0.73621 | 0.73621 | 0.73621 | 0.0 | 0.22 Other | | 0.09911 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444694 ave 444694 max 444694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444694 Ave neighs/atom = 111.1735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.654807549029, Press = 0.643241431342681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13897.658 -13897.658 -14028.262 -14028.262 252.66238 252.66238 47851.24 47851.24 -654.00329 -654.00329 50000 -13896.054 -13896.054 -14026.052 -14026.052 251.48985 251.48985 47839.406 47839.406 -52.029433 -52.029433 Loop time of 334.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.042 hours/ns, 2.986 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 | 333.98 | 333.98 | 333.98 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.04 Output | 0.00019047 | 0.00019047 | 0.00019047 | 0.0 | 0.00 Modify | 0.72278 | 0.72278 | 0.72278 | 0.0 | 0.22 Other | | 0.0987 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444964 ave 444964 max 444964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444964 Ave neighs/atom = 111.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.648108126203, Press = 0.638244618071448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13896.054 -13896.054 -14026.052 -14026.052 251.48985 251.48985 47839.406 47839.406 -52.029433 -52.029433 51000 -13898.746 -13898.746 -14027.73 -14027.73 249.52725 249.52725 47830.297 47830.297 -29.685303 -29.685303 Loop time of 333.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.776 hours/ns, 2.994 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 | 333.02 | 333.02 | 333.02 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.04 Output | 0.00023751 | 0.00023751 | 0.00023751 | 0.0 | 0.00 Modify | 0.72465 | 0.72465 | 0.72465 | 0.0 | 0.22 Other | | 0.09928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445492 ave 445492 max 445492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445492 Ave neighs/atom = 111.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.643305110081, Press = 0.591189443711757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13898.746 -13898.746 -14027.73 -14027.73 249.52725 249.52725 47830.297 47830.297 -29.685303 -29.685303 52000 -13894.846 -13894.846 -14026.734 -14026.734 255.14464 255.14464 47834.912 47834.912 47.426238 47.426238 Loop time of 329.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.634 hours/ns, 3.031 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 | 328.93 | 328.93 | 328.93 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14605 | 0.14605 | 0.14605 | 0.0 | 0.04 Output | 0.0002333 | 0.0002333 | 0.0002333 | 0.0 | 0.00 Modify | 0.7108 | 0.7108 | 0.7108 | 0.0 | 0.22 Other | | 0.09763 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445728 ave 445728 max 445728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445728 Ave neighs/atom = 111.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.656792896152, Press = 0.565342938310895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13894.846 -13894.846 -14026.734 -14026.734 255.14464 255.14464 47834.912 47834.912 47.426238 47.426238 53000 -13899.045 -13899.045 -14029.787 -14029.787 252.93049 252.93049 47836.689 47836.689 -404.75167 -404.75167 Loop time of 331.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.204 hours/ns, 3.013 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 | 330.96 | 330.96 | 330.96 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.04 Output | 0.00018971 | 0.00018971 | 0.00018971 | 0.0 | 0.00 Modify | 0.72334 | 0.72334 | 0.72334 | 0.0 | 0.22 Other | | 0.09884 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445492 ave 445492 max 445492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445492 Ave neighs/atom = 111.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.64887613551, Press = 1.1467191889699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13899.045 -13899.045 -14029.787 -14029.787 252.93049 252.93049 47836.689 47836.689 -404.75167 -404.75167 54000 -13895.949 -13895.949 -14026.179 -14026.179 251.93784 251.93784 47802.123 47802.123 991.71043 991.71043 Loop time of 333.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.655 hours/ns, 2.998 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 | 332.59 | 332.59 | 332.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.04 Output | 0.000196 | 0.000196 | 0.000196 | 0.0 | 0.00 Modify | 0.72332 | 0.72332 | 0.72332 | 0.0 | 0.22 Other | | 0.0986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445786 ave 445786 max 445786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445786 Ave neighs/atom = 111.4465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.664785025617, Press = 1.64573981936272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13895.949 -13895.949 -14026.179 -14026.179 251.93784 251.93784 47802.123 47802.123 991.71043 991.71043 55000 -13900.815 -13900.815 -14030.358 -14030.358 250.6089 250.6089 47790.225 47790.225 853.40774 853.40774 Loop time of 336.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.509 hours/ns, 2.971 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 | 335.66 | 335.66 | 335.66 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.04 Output | 0.0001923 | 0.0001923 | 0.0001923 | 0.0 | 0.00 Modify | 0.72464 | 0.72464 | 0.72464 | 0.0 | 0.22 Other | | 0.09799 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446916 ave 446916 max 446916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446916 Ave neighs/atom = 111.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.655133548209, Press = 0.732714296803214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13900.815 -13900.815 -14030.358 -14030.358 250.6089 250.6089 47790.225 47790.225 853.40774 853.40774 56000 -13896.529 -13896.529 -14026.902 -14026.902 252.21549 252.21549 47792.491 47792.491 1169.5608 1169.5608 Loop time of 334.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.867 hours/ns, 2.991 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 | 333.35 | 333.35 | 333.35 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.04 Output | 0.00018698 | 0.00018698 | 0.00018698 | 0.0 | 0.00 Modify | 0.72195 | 0.72195 | 0.72195 | 0.0 | 0.22 Other | | 0.09797 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447312 ave 447312 max 447312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447312 Ave neighs/atom = 111.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.636932219581, Press = 0.606867714751429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13896.529 -13896.529 -14026.902 -14026.902 252.21549 252.21549 47792.491 47792.491 1169.5608 1169.5608 57000 -13893.566 -13893.566 -14027.038 -14027.038 258.21004 258.21004 47795.547 47795.547 1206.1514 1206.1514 Loop time of 336.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.371 hours/ns, 2.975 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 | 335.16 | 335.16 | 335.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.04 Output | 0.00019062 | 0.00019062 | 0.00019062 | 0.0 | 0.00 Modify | 0.72845 | 0.72845 | 0.72845 | 0.0 | 0.22 Other | | 0.09875 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447224 ave 447224 max 447224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447224 Ave neighs/atom = 111.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.628112278408, Press = 0.281697492561602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13893.566 -13893.566 -14027.038 -14027.038 258.21004 258.21004 47795.547 47795.547 1206.1514 1206.1514 58000 -13898.499 -13898.499 -14028.756 -14028.756 251.99156 251.99156 47785.148 47785.148 1216.9279 1216.9279 Loop time of 337.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.831 hours/ns, 2.960 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 | 336.81 | 336.81 | 336.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.04 Output | 0.00019152 | 0.00019152 | 0.00019152 | 0.0 | 0.00 Modify | 0.73367 | 0.73367 | 0.73367 | 0.0 | 0.22 Other | | 0.09934 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447086 ave 447086 max 447086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447086 Ave neighs/atom = 111.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650222337226, Press = -0.0756353536068673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13898.499 -13898.499 -14028.756 -14028.756 251.99156 251.99156 47785.148 47785.148 1216.9279 1216.9279 59000 -13895.009 -13895.009 -14028.763 -14028.763 258.75713 258.75713 47776.754 47776.754 1480.9614 1480.9614 Loop time of 335.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.263 hours/ns, 2.978 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 | 334.78 | 334.78 | 334.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.04 Output | 0.00018862 | 0.00018862 | 0.00018862 | 0.0 | 0.00 Modify | 0.72413 | 0.72413 | 0.72413 | 0.0 | 0.22 Other | | 0.09853 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447962 ave 447962 max 447962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447962 Ave neighs/atom = 111.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.64056518953, Press = -0.568578231225307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13895.009 -13895.009 -14028.763 -14028.763 258.75713 258.75713 47776.754 47776.754 1480.9614 1480.9614 60000 -13897.525 -13897.525 -14027.704 -14027.704 251.84054 251.84054 47796.69 47796.69 931.48737 931.48737 Loop time of 338.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.135 hours/ns, 2.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.9 | 337.9 | 337.9 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.04 Output | 0.00018745 | 0.00018745 | 0.00018745 | 0.0 | 0.00 Modify | 0.73598 | 0.73598 | 0.73598 | 0.0 | 0.22 Other | | 0.0993 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448038 ave 448038 max 448038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448038 Ave neighs/atom = 112.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.635955644847, Press = -0.679953531092103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13897.525 -13897.525 -14027.704 -14027.704 251.84054 251.84054 47796.69 47796.69 931.48737 931.48737 61000 -13894.123 -13894.123 -14028.401 -14028.401 259.77092 259.77092 47834.196 47834.196 -96.253315 -96.253315 Loop time of 335.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.262 hours/ns, 2.978 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 | 334.77 | 334.77 | 334.77 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.04 Output | 0.00018651 | 0.00018651 | 0.00018651 | 0.0 | 0.00 Modify | 0.72267 | 0.72267 | 0.72267 | 0.0 | 0.22 Other | | 0.09787 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446872 ave 446872 max 446872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446872 Ave neighs/atom = 111.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.626598550032, Press = -0.339878949160774 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13894.123 -13894.123 -14028.401 -14028.401 259.77092 259.77092 47834.196 47834.196 -96.253315 -96.253315 62000 -13900.789 -13900.789 -14029.583 -14029.583 249.16093 249.16093 47828.788 47828.788 -138.66676 -138.66676 Loop time of 337.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.859 hours/ns, 2.960 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 | 336.91 | 336.91 | 336.91 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.04 Output | 0.00018885 | 0.00018885 | 0.00018885 | 0.0 | 0.00 Modify | 0.73263 | 0.73263 | 0.73263 | 0.0 | 0.22 Other | | 0.09904 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446044 ave 446044 max 446044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446044 Ave neighs/atom = 111.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.621596521892, Press = 0.026507323124032 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13900.789 -13900.789 -14029.583 -14029.583 249.16093 249.16093 47828.788 47828.788 -138.66676 -138.66676 63000 -13898.023 -13898.023 -14029.278 -14029.278 253.92167 253.92167 47829.148 47829.148 -80.924314 -80.924314 Loop time of 336.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.538 hours/ns, 2.970 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 | 335.75 | 335.75 | 335.75 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.04 Output | 0.00018648 | 0.00018648 | 0.00018648 | 0.0 | 0.00 Modify | 0.7355 | 0.7355 | 0.7355 | 0.0 | 0.22 Other | | 0.09904 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445822 ave 445822 max 445822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445822 Ave neighs/atom = 111.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.624853174742, Press = 0.160636183937742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13898.023 -13898.023 -14029.278 -14029.278 253.92167 253.92167 47829.148 47829.148 -80.924314 -80.924314 64000 -13897.453 -13897.453 -14029.665 -14029.665 255.77384 255.77384 47818.965 47818.965 179.03038 179.03038 Loop time of 339.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.288 hours/ns, 2.946 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 | 338.45 | 338.45 | 338.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.04 Output | 0.00018824 | 0.00018824 | 0.00018824 | 0.0 | 0.00 Modify | 0.73804 | 0.73804 | 0.73804 | 0.0 | 0.22 Other | | 0.09957 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445852 ave 445852 max 445852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445852 Ave neighs/atom = 111.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.613985282864, Press = 0.355484713184707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13897.453 -13897.453 -14029.665 -14029.665 255.77384 255.77384 47818.965 47818.965 179.03038 179.03038 65000 -13899.722 -13899.722 -14030.241 -14030.241 252.49928 252.49928 47785.348 47785.348 1066.2473 1066.2473 Loop time of 338.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.975 hours/ns, 2.956 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 | 337.33 | 337.33 | 337.33 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.04 Output | 0.00024224 | 0.00024224 | 0.00024224 | 0.0 | 0.00 Modify | 0.72878 | 0.72878 | 0.72878 | 0.0 | 0.22 Other | | 0.0986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446488 ave 446488 max 446488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446488 Ave neighs/atom = 111.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.630549429316, Press = 0.123334770708022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13899.722 -13899.722 -14030.241 -14030.241 252.49928 252.49928 47785.348 47785.348 1066.2473 1066.2473 66000 -13897.038 -13897.038 -14029.845 -14029.845 256.92437 256.92437 47775.842 47775.842 1449.2333 1449.2333 Loop time of 338.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.990 hours/ns, 2.955 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 | 337.39 | 337.39 | 337.39 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.04 Output | 0.00018651 | 0.00018651 | 0.00018651 | 0.0 | 0.00 Modify | 0.73002 | 0.73002 | 0.73002 | 0.0 | 0.22 Other | | 0.09984 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447756 ave 447756 max 447756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447756 Ave neighs/atom = 111.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.618560283725, Press = -0.423181035029839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13897.038 -13897.038 -14029.845 -14029.845 256.92437 256.92437 47775.842 47775.842 1449.2333 1449.2333 67000 -13901.561 -13901.561 -14029.522 -14029.522 247.54978 247.54978 47782.288 47782.288 1174.986 1174.986 Loop time of 340.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.668 hours/ns, 2.934 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 | 339.81 | 339.81 | 339.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.04 Output | 0.00018923 | 0.00018923 | 0.00018923 | 0.0 | 0.00 Modify | 0.74259 | 0.74259 | 0.74259 | 0.0 | 0.22 Other | | 0.0994 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447648 ave 447648 max 447648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447648 Ave neighs/atom = 111.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.597666424516, Press = -0.429049135248461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13901.561 -13901.561 -14029.522 -14029.522 247.54978 247.54978 47782.288 47782.288 1174.986 1174.986 68000 -13896.093 -13896.093 -14028.797 -14028.797 256.72359 256.72359 47821.769 47821.769 190.14652 190.14652 Loop time of 337.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.619 hours/ns, 2.967 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 | 336.05 | 336.05 | 336.05 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 0.04 Output | 0.00022978 | 0.00022978 | 0.00022978 | 0.0 | 0.00 Modify | 0.73453 | 0.73453 | 0.73453 | 0.0 | 0.22 Other | | 0.09926 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447652 ave 447652 max 447652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447652 Ave neighs/atom = 111.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.572740959952, Press = -0.373461150361182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13896.093 -13896.093 -14028.797 -14028.797 256.72359 256.72359 47821.769 47821.769 190.14652 190.14652 69000 -13900.873 -13900.873 -14028.522 -14028.522 246.94518 246.94518 47816.517 47816.517 319.03683 319.03683 Loop time of 334.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.016 hours/ns, 2.986 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 | 333.88 | 333.88 | 333.88 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.04 Output | 0.00049174 | 0.00049174 | 0.00049174 | 0.0 | 0.00 Modify | 0.72783 | 0.72783 | 0.72783 | 0.0 | 0.22 Other | | 0.09941 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446254 ave 446254 max 446254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446254 Ave neighs/atom = 111.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.566396601989, Press = -0.211846527550679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13900.873 -13900.873 -14028.522 -14028.522 246.94518 246.94518 47816.517 47816.517 319.03683 319.03683 70000 -13896.274 -13896.274 -14027.838 -14027.838 254.52008 254.52008 47861.398 47861.398 -839.48455 -839.48455 Loop time of 334.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.027 hours/ns, 2.986 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 | 333.92 | 333.92 | 333.92 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.04 Output | 0.00018847 | 0.00018847 | 0.00018847 | 0.0 | 0.00 Modify | 0.73231 | 0.73231 | 0.73231 | 0.0 | 0.22 Other | | 0.09884 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446524 ave 446524 max 446524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446524 Ave neighs/atom = 111.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.534687838946, Press = -0.258567495679016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13896.274 -13896.274 -14027.838 -14027.838 254.52008 254.52008 47861.398 47861.398 -839.48455 -839.48455 71000 -13897.643 -13897.643 -14026.611 -14026.611 249.49617 249.49617 47877.391 47877.391 -1172.7086 -1172.7086 Loop time of 340.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.522 hours/ns, 2.939 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 | 339.28 | 339.28 | 339.28 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.04 Output | 0.00025735 | 0.00025735 | 0.00025735 | 0.0 | 0.00 Modify | 0.74403 | 0.74403 | 0.74403 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444834 ave 444834 max 444834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444834 Ave neighs/atom = 111.2085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.519692224258, Press = -0.103278284919579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13897.643 -13897.643 -14026.611 -14026.611 249.49617 249.49617 47877.391 47877.391 -1172.7086 -1172.7086 72000 -13899.535 -13899.535 -14028.31 -14028.31 249.12381 249.12381 47856.471 47856.471 -872.52225 -872.52225 Loop time of 334.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.053 hours/ns, 2.985 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 | 334.01 | 334.01 | 334.01 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.04 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.72832 | 0.72832 | 0.72832 | 0.0 | 0.22 Other | | 0.09926 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443924 ave 443924 max 443924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443924 Ave neighs/atom = 110.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.512854023689, Press = 0.305529246175797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13899.535 -13899.535 -14028.31 -14028.31 249.12381 249.12381 47856.471 47856.471 -872.52225 -872.52225 73000 -13899.226 -13899.226 -14028.62 -14028.62 250.32129 250.32129 47839.282 47839.282 -364.92777 -364.92777 Loop time of 336.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.546 hours/ns, 2.969 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 | 335.78 | 335.78 | 335.78 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.04 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.73484 | 0.73484 | 0.73484 | 0.0 | 0.22 Other | | 0.09899 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444762 ave 444762 max 444762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444762 Ave neighs/atom = 111.1905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.50417384295, Press = 0.573336868614749 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13899.226 -13899.226 -14028.62 -14028.62 250.32129 250.32129 47839.282 47839.282 -364.92777 -364.92777 74000 -13896.926 -13896.926 -14029.275 -14029.275 256.03914 256.03914 47823.572 47823.572 32.464034 32.464034 Loop time of 335.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.177 hours/ns, 2.981 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 | 334.46 | 334.46 | 334.46 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.04 Output | 0.00023244 | 0.00023244 | 0.00023244 | 0.0 | 0.00 Modify | 0.72773 | 0.72773 | 0.72773 | 0.0 | 0.22 Other | | 0.09903 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445626 ave 445626 max 445626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445626 Ave neighs/atom = 111.4065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.487709062425, Press = 0.781771911133008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13896.926 -13896.926 -14029.275 -14029.275 256.03914 256.03914 47823.572 47823.572 32.464034 32.464034 75000 -13902.696 -13902.696 -14030.459 -14030.459 247.16641 247.16641 47759.78 47759.78 1744.9468 1744.9468 Loop time of 336.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.408 hours/ns, 2.974 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 | 335.3 | 335.3 | 335.3 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.04 Output | 0.00018987 | 0.00018987 | 0.00018987 | 0.0 | 0.00 Modify | 0.72252 | 0.72252 | 0.72252 | 0.0 | 0.21 Other | | 0.0979 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446242 ave 446242 max 446242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446242 Ave neighs/atom = 111.5605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.46526277405, Press = 0.816070987742664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13902.696 -13902.696 -14030.459 -14030.459 247.16641 247.16641 47759.78 47759.78 1744.9468 1744.9468 76000 -13896.67 -13896.67 -14028.383 -14028.383 254.80781 254.80781 47787.006 47787.006 1211.4543 1211.4543 Loop time of 336.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.460 hours/ns, 2.972 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 | 335.48 | 335.48 | 335.48 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.04 Output | 0.00019135 | 0.00019135 | 0.00019135 | 0.0 | 0.00 Modify | 0.73001 | 0.73001 | 0.73001 | 0.0 | 0.22 Other | | 0.09917 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448742 ave 448742 max 448742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448742 Ave neighs/atom = 112.1855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441564103379, Press = 0.340814433407302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13896.67 -13896.67 -14028.383 -14028.383 254.80781 254.80781 47787.006 47787.006 1211.4543 1211.4543 77000 -13900.36 -13900.36 -14031.002 -14031.002 252.73758 252.73758 47805.638 47805.638 462.9246 462.9246 Loop time of 336.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.391 hours/ns, 2.974 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 | 335.24 | 335.24 | 335.24 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.04 Output | 0.00018793 | 0.00018793 | 0.00018793 | 0.0 | 0.00 Modify | 0.72122 | 0.72122 | 0.72122 | 0.0 | 0.21 Other | | 0.09811 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447184 ave 447184 max 447184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447184 Ave neighs/atom = 111.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434528412229, Press = -0.0450640365681576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13900.36 -13900.36 -14031.002 -14031.002 252.73758 252.73758 47805.638 47805.638 462.9246 462.9246 78000 -13898.084 -13898.084 -14030.212 -14030.212 255.61142 255.61142 47836.315 47836.315 -360.3025 -360.3025 Loop time of 342.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 95.045 hours/ns, 2.923 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 | 341.17 | 341.17 | 341.17 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.04 Output | 0.00018834 | 0.00018834 | 0.00018834 | 0.0 | 0.00 Modify | 0.74553 | 0.74553 | 0.74553 | 0.0 | 0.22 Other | | 0.09998 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447036 ave 447036 max 447036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447036 Ave neighs/atom = 111.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.449125961143, Press = -0.104026673052207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13898.084 -13898.084 -14030.212 -14030.212 255.61142 255.61142 47836.315 47836.315 -360.3025 -360.3025 79000 -13896.684 -13896.684 -14027.263 -14027.263 252.61356 252.61356 47881.672 47881.672 -1409.7775 -1409.7775 Loop time of 334.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.002 hours/ns, 2.987 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 | 333.84 | 333.84 | 333.84 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.04 Output | 0.00024418 | 0.00024418 | 0.00024418 | 0.0 | 0.00 Modify | 0.72353 | 0.72353 | 0.72353 | 0.0 | 0.22 Other | | 0.09825 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445730 ave 445730 max 445730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445730 Ave neighs/atom = 111.4325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447682847427, Press = -0.0409217119585992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13896.684 -13896.684 -14027.263 -14027.263 252.61356 252.61356 47881.672 47881.672 -1409.7775 -1409.7775 80000 -13897.01 -13897.01 -14028.093 -14028.093 253.58848 253.58848 47912.381 47912.381 -2353.6678 -2353.6678 Loop time of 335.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.199 hours/ns, 2.980 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 | 334.55 | 334.55 | 334.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14616 | 0.14616 | 0.14616 | 0.0 | 0.04 Output | 0.00023487 | 0.00023487 | 0.00023487 | 0.0 | 0.00 Modify | 0.72129 | 0.72129 | 0.72129 | 0.0 | 0.21 Other | | 0.09869 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444166 ave 444166 max 444166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444166 Ave neighs/atom = 111.0415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.46899320832, Press = 0.316230865570148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13897.01 -13897.01 -14028.093 -14028.093 253.58848 253.58848 47912.381 47912.381 -2353.6678 -2353.6678 81000 -13896.787 -13896.787 -14030.466 -14030.466 258.60986 258.60986 47860.404 47860.404 -1107.7581 -1107.7581 Loop time of 341.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.858 hours/ns, 2.928 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 | 340.49 | 340.49 | 340.49 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.04 Output | 0.00018853 | 0.00018853 | 0.00018853 | 0.0 | 0.00 Modify | 0.74614 | 0.74614 | 0.74614 | 0.0 | 0.22 Other | | 0.1006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442620 ave 442620 max 442620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442620 Ave neighs/atom = 110.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468155509576, Press = 0.39972180005033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13896.787 -13896.787 -14030.466 -14030.466 258.60986 258.60986 47860.404 47860.404 -1107.7581 -1107.7581 82000 -13899.272 -13899.272 -14030.028 -14030.028 252.95616 252.95616 47819.11 47819.11 97.944534 97.944534 Loop time of 333.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.676 hours/ns, 2.997 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 | 332.66 | 332.66 | 332.66 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.04 Output | 0.00024275 | 0.00024275 | 0.00024275 | 0.0 | 0.00 Modify | 0.72549 | 0.72549 | 0.72549 | 0.0 | 0.22 Other | | 0.09859 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444990 ave 444990 max 444990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444990 Ave neighs/atom = 111.2475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470051376519, Press = 0.274746861438141 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13899.272 -13899.272 -14030.028 -14030.028 252.95616 252.95616 47819.11 47819.11 97.944534 97.944534 83000 -13894.743 -13894.743 -14026.446 -14026.446 254.787 254.787 47832.377 47832.377 112.15818 112.15818 Loop time of 337.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.840 hours/ns, 2.960 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 | 336.85 | 336.85 | 336.85 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.04 Output | 0.00018809 | 0.00018809 | 0.00018809 | 0.0 | 0.00 Modify | 0.72904 | 0.72904 | 0.72904 | 0.0 | 0.22 Other | | 0.09913 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446706 ave 446706 max 446706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446706 Ave neighs/atom = 111.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483907151744, Press = 0.181508070326948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13894.743 -13894.743 -14026.446 -14026.446 254.787 254.787 47832.377 47832.377 112.15818 112.15818 84000 -13898.318 -13898.318 -14029.539 -14029.539 253.85713 253.85713 47796.098 47796.098 779.81754 779.81754 Loop time of 336.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.488 hours/ns, 2.971 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 | 335.59 | 335.59 | 335.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.04 Output | 0.00018919 | 0.00018919 | 0.00018919 | 0.0 | 0.00 Modify | 0.72276 | 0.72276 | 0.72276 | 0.0 | 0.21 Other | | 0.09784 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445754 ave 445754 max 445754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445754 Ave neighs/atom = 111.4385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473365387691, Press = 0.00326171800256215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13898.318 -13898.318 -14029.539 -14029.539 253.85713 253.85713 47796.098 47796.098 779.81754 779.81754 85000 -13901.91 -13901.91 -14030.778 -14030.778 249.30567 249.30567 47794.953 47794.953 676.22401 676.22401 Loop time of 333.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.640 hours/ns, 2.998 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 | 332.55 | 332.55 | 332.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14731 | 0.14731 | 0.14731 | 0.0 | 0.04 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.71441 | 0.71441 | 0.71441 | 0.0 | 0.21 Other | | 0.09793 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447242 ave 447242 max 447242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447242 Ave neighs/atom = 111.8105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459682322427, Press = -0.263736370829812 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13901.91 -13901.91 -14030.778 -14030.778 249.30567 249.30567 47794.953 47794.953 676.22401 676.22401 86000 -13900.338 -13900.338 -14031.816 -14031.816 254.35226 254.35226 47817.459 47817.459 -28.021881 -28.021881 Loop time of 338.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.051 hours/ns, 2.953 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 | 337.61 | 337.61 | 337.61 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.04 Output | 0.00024838 | 0.00024838 | 0.00024838 | 0.0 | 0.00 Modify | 0.73097 | 0.73097 | 0.73097 | 0.0 | 0.22 Other | | 0.09847 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447318 ave 447318 max 447318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447318 Ave neighs/atom = 111.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447932309826, Press = -0.572737986585902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13900.338 -13900.338 -14031.816 -14031.816 254.35226 254.35226 47817.459 47817.459 -28.021881 -28.021881 87000 -13899.798 -13899.798 -14027.54 -14027.54 247.12444 247.12444 47837.677 47837.677 -270.58318 -270.58318 Loop time of 340.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.699 hours/ns, 2.933 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 | 339.92 | 339.92 | 339.92 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.04 Output | 0.00018826 | 0.00018826 | 0.00018826 | 0.0 | 0.00 Modify | 0.7484 | 0.7484 | 0.7484 | 0.0 | 0.22 Other | | 0.09974 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446550 ave 446550 max 446550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446550 Ave neighs/atom = 111.6375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456299361437, Press = -0.355028352418778 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13899.798 -13899.798 -14027.54 -14027.54 247.12444 247.12444 47837.677 47837.677 -270.58318 -270.58318 88000 -13894.399 -13894.399 -14026.412 -14026.412 255.38714 255.38714 47855.993 47855.993 -561.41605 -561.41605 Loop time of 340.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.683 hours/ns, 2.934 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 | 339.86 | 339.86 | 339.86 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.04 Output | 0.00018767 | 0.00018767 | 0.00018767 | 0.0 | 0.00 Modify | 0.75026 | 0.75026 | 0.75026 | 0.0 | 0.22 Other | | 0.1011 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445654 ave 445654 max 445654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445654 Ave neighs/atom = 111.4135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465766903826, Press = -0.0517113908108624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13894.399 -13894.399 -14026.412 -14026.412 255.38714 255.38714 47855.993 47855.993 -561.41605 -561.41605 89000 -13897.908 -13897.908 -14029.78 -14029.78 255.11526 255.11526 47846.239 47846.239 -609.71899 -609.71899 Loop time of 340.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.518 hours/ns, 2.939 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 | 339.27 | 339.27 | 339.27 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.04 Output | 0.00023602 | 0.00023602 | 0.00023602 | 0.0 | 0.00 Modify | 0.74413 | 0.74413 | 0.74413 | 0.0 | 0.22 Other | | 0.09981 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445254 ave 445254 max 445254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445254 Ave neighs/atom = 111.3135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468816061532, Press = -0.00510704038644889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13897.908 -13897.908 -14029.78 -14029.78 255.11526 255.11526 47846.239 47846.239 -609.71899 -609.71899 90000 -13898.544 -13898.544 -14029.721 -14029.721 253.76976 253.76976 47828.111 47828.111 -109.25149 -109.25149 Loop time of 338.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.964 hours/ns, 2.956 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 | 337.29 | 337.29 | 337.29 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.04 Output | 0.00024039 | 0.00024039 | 0.00024039 | 0.0 | 0.00 Modify | 0.73246 | 0.73246 | 0.73246 | 0.0 | 0.22 Other | | 0.09968 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445786 ave 445786 max 445786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445786 Ave neighs/atom = 111.4465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465234749741, Press = 0.0166499641127691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13898.544 -13898.544 -14029.721 -14029.721 253.76976 253.76976 47828.111 47828.111 -109.25149 -109.25149 91000 -13895.997 -13895.997 -14026.845 -14026.845 253.13453 253.13453 47843.771 47843.771 -352.51085 -352.51085 Loop time of 338.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.009 hours/ns, 2.955 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 | 337.45 | 337.45 | 337.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.04 Output | 0.00023314 | 0.00023314 | 0.00023314 | 0.0 | 0.00 Modify | 0.73329 | 0.73329 | 0.73329 | 0.0 | 0.22 Other | | 0.09938 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446000 ave 446000 max 446000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446000 Ave neighs/atom = 111.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469985108217, Press = 0.100950040826094 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13895.997 -13895.997 -14026.845 -14026.845 253.13453 253.13453 47843.771 47843.771 -352.51085 -352.51085 92000 -13894.964 -13894.964 -14028.728 -14028.728 258.77707 258.77707 47860.076 47860.076 -905.42205 -905.42205 Loop time of 336.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.484 hours/ns, 2.971 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 | 335.57 | 335.57 | 335.57 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.04 Output | 0.0001868 | 0.0001868 | 0.0001868 | 0.0 | 0.00 Modify | 0.72378 | 0.72378 | 0.72378 | 0.0 | 0.22 Other | | 0.09921 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445288 ave 445288 max 445288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445288 Ave neighs/atom = 111.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470515030992, Press = 0.147218573163135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13894.964 -13894.964 -14028.728 -14028.728 258.77707 258.77707 47860.076 47860.076 -905.42205 -905.42205 93000 -13899.219 -13899.219 -14029.672 -14029.672 252.37034 252.37034 47867.137 47867.137 -1360.0073 -1360.0073 Loop time of 338.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.889 hours/ns, 2.959 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 | 337.03 | 337.03 | 337.03 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.04 Output | 0.0002277 | 0.0002277 | 0.0002277 | 0.0 | 0.00 Modify | 0.7254 | 0.7254 | 0.7254 | 0.0 | 0.21 Other | | 0.09794 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445040 ave 445040 max 445040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445040 Ave neighs/atom = 111.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.486176612447, Press = 0.173559673564611 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13899.219 -13899.219 -14029.672 -14029.672 252.37034 252.37034 47867.137 47867.137 -1360.0073 -1360.0073 94000 -13894.792 -13894.792 -14025.606 -14025.606 253.0678 253.0678 47856.193 47856.193 -535.56216 -535.56216 Loop time of 336.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.438 hours/ns, 2.973 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 | 335.4 | 335.4 | 335.4 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.04 Output | 0.00018898 | 0.00018898 | 0.00018898 | 0.0 | 0.00 Modify | 0.72927 | 0.72927 | 0.72927 | 0.0 | 0.22 Other | | 0.09876 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444540 ave 444540 max 444540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444540 Ave neighs/atom = 111.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.496093070256, Press = 0.521206484782483 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13894.792 -13894.792 -14025.606 -14025.606 253.0678 253.0678 47856.193 47856.193 -535.56216 -535.56216 95000 -13901.074 -13901.074 -14030.108 -14030.108 249.6256 249.6256 47812.551 47812.551 242.89544 242.89544 Loop time of 338.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.153 hours/ns, 2.950 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 | 337.96 | 337.96 | 337.96 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.04 Output | 0.00023669 | 0.00023669 | 0.00023669 | 0.0 | 0.00 Modify | 0.73595 | 0.73595 | 0.73595 | 0.0 | 0.22 Other | | 0.09977 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445100 ave 445100 max 445100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445100 Ave neighs/atom = 111.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497165926909, Press = 0.502160012869341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13901.074 -13901.074 -14030.108 -14030.108 249.6256 249.6256 47812.551 47812.551 242.89544 242.89544 96000 -13897.047 -13897.047 -14028.386 -14028.386 254.08425 254.08425 47825.411 47825.411 124.1088 124.1088 Loop time of 338.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.942 hours/ns, 2.957 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 | 337.21 | 337.21 | 337.21 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.04 Output | 0.00028936 | 0.00028936 | 0.00028936 | 0.0 | 0.00 Modify | 0.73242 | 0.73242 | 0.73242 | 0.0 | 0.22 Other | | 0.0989 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446696 ave 446696 max 446696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446696 Ave neighs/atom = 111.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.48126335866, Press = 0.305228980720276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13897.047 -13897.047 -14028.386 -14028.386 254.08425 254.08425 47825.411 47825.411 124.1088 124.1088 97000 -13899.765 -13899.765 -14029.883 -14029.883 251.72264 251.72264 47818.959 47818.959 85.184993 85.184993 Loop time of 337.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.655 hours/ns, 2.966 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 | 336.18 | 336.18 | 336.18 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.04 Output | 0.00018676 | 0.00018676 | 0.00018676 | 0.0 | 0.00 Modify | 0.73355 | 0.73355 | 0.73355 | 0.0 | 0.22 Other | | 0.09947 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446314 ave 446314 max 446314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446314 Ave neighs/atom = 111.5785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471046663333, Press = -0.00315209860492007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13899.765 -13899.765 -14029.883 -14029.883 251.72264 251.72264 47818.959 47818.959 85.184993 85.184993 98000 -13900.816 -13900.816 -14030.572 -14030.572 251.02177 251.02177 47830.308 47830.308 -264.56825 -264.56825 Loop time of 338.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.086 hours/ns, 2.952 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 | 337.73 | 337.73 | 337.73 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.04 Output | 0.00019044 | 0.00019044 | 0.00019044 | 0.0 | 0.00 Modify | 0.73369 | 0.73369 | 0.73369 | 0.0 | 0.22 Other | | 0.0986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446328 ave 446328 max 446328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446328 Ave neighs/atom = 111.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442335703308, Press = 0.0548780941733069 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13900.816 -13900.816 -14030.572 -14030.572 251.02177 251.02177 47830.308 47830.308 -264.56825 -264.56825 99000 -13897.931 -13897.931 -14028.707 -14028.707 252.99635 252.99635 47843.564 47843.564 -433.07255 -433.07255 Loop time of 339.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.341 hours/ns, 2.944 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 | 338.64 | 338.64 | 338.64 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.04 Output | 0.00018996 | 0.00018996 | 0.00018996 | 0.0 | 0.00 Modify | 0.73888 | 0.73888 | 0.73888 | 0.0 | 0.22 Other | | 0.09962 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446086 ave 446086 max 446086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446086 Ave neighs/atom = 111.5215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434688035955, Press = -0.0444542336903888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13897.931 -13897.931 -14028.707 -14028.707 252.99635 252.99635 47843.564 47843.564 -433.07255 -433.07255 100000 -13900.537 -13900.537 -14028.854 -14028.854 248.23714 248.23714 47861.11 47861.11 -994.74562 -994.74562 Loop time of 336.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.368 hours/ns, 2.975 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 | 335.15 | 335.15 | 335.15 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.04 Output | 0.001378 | 0.001378 | 0.001378 | 0.0 | 0.00 Modify | 0.7306 | 0.7306 | 0.7306 | 0.0 | 0.22 Other | | 0.09897 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445724 ave 445724 max 445724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445724 Ave neighs/atom = 111.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433755018867, Press = 0.127304271009023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13900.537 -13900.537 -14028.854 -14028.854 248.23714 248.23714 47861.11 47861.11 -994.74562 -994.74562 101000 -13896.387 -13896.387 -14027.809 -14027.809 254.24551 254.24551 47870.167 47870.167 -1170.2891 -1170.2891 Loop time of 333.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.518 hours/ns, 3.002 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 | 332.1 | 332.1 | 332.1 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.04 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.71768 | 0.71768 | 0.71768 | 0.0 | 0.22 Other | | 0.09819 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445066 ave 445066 max 445066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445066 Ave neighs/atom = 111.2665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422437351566, Press = 0.354544304800719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13896.387 -13896.387 -14027.809 -14027.809 254.24551 254.24551 47870.167 47870.167 -1170.2891 -1170.2891 102000 -13900.997 -13900.997 -14032.127 -14032.127 253.67928 253.67928 47828.291 47828.291 -424.79568 -424.79568 Loop time of 336.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.548 hours/ns, 2.969 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 | 335.8 | 335.8 | 335.8 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.04 Output | 0.00019003 | 0.00019003 | 0.00019003 | 0.0 | 0.00 Modify | 0.7299 | 0.7299 | 0.7299 | 0.0 | 0.22 Other | | 0.09819 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444130 ave 444130 max 444130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444130 Ave neighs/atom = 111.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402071393383, Press = 0.439503052454275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13900.997 -13900.997 -14032.127 -14032.127 253.67928 253.67928 47828.291 47828.291 -424.79568 -424.79568 103000 -13898.267 -13898.267 -14027.439 -14027.439 249.89175 249.89175 47823.324 47823.324 254.01404 254.01404 Loop time of 336.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.430 hours/ns, 2.973 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 | 335.38 | 335.38 | 335.38 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14701 | 0.14701 | 0.14701 | 0.0 | 0.04 Output | 0.0001886 | 0.0001886 | 0.0001886 | 0.0 | 0.00 Modify | 0.72376 | 0.72376 | 0.72376 | 0.0 | 0.22 Other | | 0.09762 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446158 ave 446158 max 446158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446158 Ave neighs/atom = 111.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391109095449, Press = 0.400804587813832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13898.267 -13898.267 -14027.439 -14027.439 249.89175 249.89175 47823.324 47823.324 254.01404 254.01404 104000 -13894.748 -13894.748 -14026.396 -14026.396 254.68048 254.68048 47808.508 47808.508 899.98039 899.98039 Loop time of 336.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.573 hours/ns, 2.969 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 | 335.89 | 335.89 | 335.89 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.04 Output | 0.00019088 | 0.00019088 | 0.00019088 | 0.0 | 0.00 Modify | 0.72627 | 0.72627 | 0.72627 | 0.0 | 0.22 Other | | 0.09929 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446020 ave 446020 max 446020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446020 Ave neighs/atom = 111.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385115229205, Press = 0.118439292205894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13894.748 -13894.748 -14026.396 -14026.396 254.68048 254.68048 47808.508 47808.508 899.98039 899.98039 105000 -13899.371 -13899.371 -14030.762 -14030.762 254.18434 254.18434 47816.172 47816.172 135.54772 135.54772 Loop time of 336.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.425 hours/ns, 2.973 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 | 335.36 | 335.36 | 335.36 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14753 | 0.14753 | 0.14753 | 0.0 | 0.04 Output | 0.00023 | 0.00023 | 0.00023 | 0.0 | 0.00 Modify | 0.72562 | 0.72562 | 0.72562 | 0.0 | 0.22 Other | | 0.09894 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446826 ave 446826 max 446826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446826 Ave neighs/atom = 111.7065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391656594773, Press = -0.107400165580958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13899.371 -13899.371 -14030.762 -14030.762 254.18434 254.18434 47816.172 47816.172 135.54772 135.54772 106000 -13896.77 -13896.77 -14025.969 -14025.969 249.94421 249.94421 47816.592 47816.592 556.67595 556.67595 Loop time of 335.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.202 hours/ns, 2.980 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 | 334.56 | 334.56 | 334.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.04 Output | 0.00019051 | 0.00019051 | 0.00019051 | 0.0 | 0.00 Modify | 0.72433 | 0.72433 | 0.72433 | 0.0 | 0.22 Other | | 0.09824 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446682 ave 446682 max 446682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446682 Ave neighs/atom = 111.6705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401526868104, Press = -0.187366967109175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13896.77 -13896.77 -14025.969 -14025.969 249.94421 249.94421 47816.592 47816.592 556.67595 556.67595 107000 -13899.693 -13899.693 -14028.323 -14028.323 248.84316 248.84316 47819.408 47819.408 159.86488 159.86488 Loop time of 341.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.765 hours/ns, 2.931 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 | 340.16 | 340.16 | 340.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.04 Output | 0.00018736 | 0.00018736 | 0.00018736 | 0.0 | 0.00 Modify | 0.74286 | 0.74286 | 0.74286 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446726 ave 446726 max 446726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446726 Ave neighs/atom = 111.6815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409314561553, Press = -0.0817229271708143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13899.693 -13899.693 -14028.323 -14028.323 248.84316 248.84316 47819.408 47819.408 159.86488 159.86488 108000 -13896.861 -13896.861 -14028.368 -14028.368 254.41035 254.41035 47818.828 47818.828 345.95588 345.95588 Loop time of 341.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.946 hours/ns, 2.926 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 | 340.81 | 340.81 | 340.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.04 Output | 0.00018927 | 0.00018927 | 0.00018927 | 0.0 | 0.00 Modify | 0.7448 | 0.7448 | 0.7448 | 0.0 | 0.22 Other | | 0.1006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446164 ave 446164 max 446164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446164 Ave neighs/atom = 111.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420826198041, Press = -0.223364575359005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13896.861 -13896.861 -14028.368 -14028.368 254.41035 254.41035 47818.828 47818.828 345.95588 345.95588 109000 -13895.555 -13895.555 -14029.635 -14029.635 259.38635 259.38635 47838.379 47838.379 -359.02595 -359.02595 Loop time of 338.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.034 hours/ns, 2.954 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 | 337.55 | 337.55 | 337.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.04 Output | 0.00023104 | 0.00023104 | 0.00023104 | 0.0 | 0.00 Modify | 0.72854 | 0.72854 | 0.72854 | 0.0 | 0.22 Other | | 0.09924 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446328 ave 446328 max 446328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446328 Ave neighs/atom = 111.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417174878854, Press = -0.267187109097472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13895.555 -13895.555 -14029.635 -14029.635 259.38635 259.38635 47838.379 47838.379 -359.02595 -359.02595 110000 -13899.433 -13899.433 -14029.636 -14029.636 251.88757 251.88757 47852.014 47852.014 -943.03556 -943.03556 Loop time of 338.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.998 hours/ns, 2.955 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 | 337.41 | 337.41 | 337.41 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.04 Output | 0.00018799 | 0.00018799 | 0.00018799 | 0.0 | 0.00 Modify | 0.73701 | 0.73701 | 0.73701 | 0.0 | 0.22 Other | | 0.09984 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445968 ave 445968 max 445968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445968 Ave neighs/atom = 111.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.400718749868, Press = -0.405725531969339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13899.433 -13899.433 -14029.636 -14029.636 251.88757 251.88757 47852.014 47852.014 -943.03556 -943.03556 111000 -13898.028 -13898.028 -14027.575 -14027.575 250.61765 250.61765 47867.306 47867.306 -1088.7625 -1088.7625 Loop time of 336.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.607 hours/ns, 2.967 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 | 336.01 | 336.01 | 336.01 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.04 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.72928 | 0.72928 | 0.72928 | 0.0 | 0.22 Other | | 0.09948 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445100 ave 445100 max 445100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445100 Ave neighs/atom = 111.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385537857282, Press = -0.273465910296318 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13898.028 -13898.028 -14027.575 -14027.575 250.61765 250.61765 47867.306 47867.306 -1088.7625 -1088.7625 112000 -13900.563 -13900.563 -14031.617 -14031.617 253.53364 253.53364 47871.476 47871.476 -1638.5253 -1638.5253 Loop time of 335.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.072 hours/ns, 2.985 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 | 334.09 | 334.09 | 334.09 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.04 Output | 0.00024091 | 0.00024091 | 0.00024091 | 0.0 | 0.00 Modify | 0.72372 | 0.72372 | 0.72372 | 0.0 | 0.22 Other | | 0.09844 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444332 ave 444332 max 444332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444332 Ave neighs/atom = 111.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392079916827, Press = -0.138633557489953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13900.563 -13900.563 -14031.617 -14031.617 253.53364 253.53364 47871.476 47871.476 -1638.5253 -1638.5253 113000 -13892.839 -13892.839 -14025.523 -14025.523 256.68602 256.68602 47875.124 47875.124 -961.80496 -961.80496 Loop time of 333.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.610 hours/ns, 2.999 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 | 332.43 | 332.43 | 332.43 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.04 Output | 0.00018677 | 0.00018677 | 0.00018677 | 0.0 | 0.00 Modify | 0.71902 | 0.71902 | 0.71902 | 0.0 | 0.22 Other | | 0.09839 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444660 ave 444660 max 444660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444660 Ave neighs/atom = 111.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394720789838, Press = 0.083839078303096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13892.839 -13892.839 -14025.523 -14025.523 256.68602 256.68602 47875.124 47875.124 -961.80496 -961.80496 114000 -13900.166 -13900.166 -14029.378 -14029.378 249.96866 249.96866 47838.523 47838.523 -336.28493 -336.28493 Loop time of 338.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.132 hours/ns, 2.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.89 | 337.89 | 337.89 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.04 Output | 0.00023384 | 0.00023384 | 0.00023384 | 0.0 | 0.00 Modify | 0.73478 | 0.73478 | 0.73478 | 0.0 | 0.22 Other | | 0.09943 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444206 ave 444206 max 444206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444206 Ave neighs/atom = 111.0515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402361544999, Press = 0.0642917204997249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13900.166 -13900.166 -14029.378 -14029.378 249.96866 249.96866 47838.523 47838.523 -336.28493 -336.28493 115000 -13902.005 -13902.005 -14030.769 -14030.769 249.10225 249.10225 47821.264 47821.264 -42.951969 -42.951969 Loop time of 341.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.769 hours/ns, 2.931 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 | 340.17 | 340.17 | 340.17 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.04 Output | 0.00019349 | 0.00019349 | 0.00019349 | 0.0 | 0.00 Modify | 0.74452 | 0.74452 | 0.74452 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445882 ave 445882 max 445882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445882 Ave neighs/atom = 111.4705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397857318313, Press = 0.151737315371107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13902.005 -13902.005 -14030.769 -14030.769 249.10225 249.10225 47821.264 47821.264 -42.951969 -42.951969 116000 -13898.072 -13898.072 -14027.37 -14027.37 250.13588 250.13588 47801.322 47801.322 949.54936 949.54936 Loop time of 333.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.697 hours/ns, 2.997 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 | 332.75 | 332.75 | 332.75 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14637 | 0.14637 | 0.14637 | 0.0 | 0.04 Output | 0.00018742 | 0.00018742 | 0.00018742 | 0.0 | 0.00 Modify | 0.72017 | 0.72017 | 0.72017 | 0.0 | 0.22 Other | | 0.0976 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446630 ave 446630 max 446630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446630 Ave neighs/atom = 111.6575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380971547147, Press = 0.212741815965485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13898.072 -13898.072 -14027.37 -14027.37 250.13588 250.13588 47801.322 47801.322 949.54936 949.54936 117000 -13899.557 -13899.557 -14028.72 -14028.72 249.87495 249.87495 47750.589 47750.589 2234.3504 2234.3504 Loop time of 343.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.457 hours/ns, 2.910 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 | 342.64 | 342.64 | 342.64 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.04 Output | 0.00023139 | 0.00023139 | 0.00023139 | 0.0 | 0.00 Modify | 0.7529 | 0.7529 | 0.7529 | 0.0 | 0.22 Other | | 0.101 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447044 ave 447044 max 447044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447044 Ave neighs/atom = 111.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378451940691, Press = 0.187737016834136 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13899.557 -13899.557 -14028.72 -14028.72 249.87495 249.87495 47750.589 47750.589 2234.3504 2234.3504 118000 -13895.769 -13895.769 -14029.278 -14029.278 258.28322 258.28322 47771.12 47771.12 1748.2662 1748.2662 Loop time of 339.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.223 hours/ns, 2.948 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 | 338.22 | 338.22 | 338.22 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.04 Output | 0.00024125 | 0.00024125 | 0.00024125 | 0.0 | 0.00 Modify | 0.73552 | 0.73552 | 0.73552 | 0.0 | 0.22 Other | | 0.09914 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449346 ave 449346 max 449346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449346 Ave neighs/atom = 112.3365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382082596758, Press = -0.0453884177948846 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13895.769 -13895.769 -14029.278 -14029.278 258.28322 258.28322 47771.12 47771.12 1748.2662 1748.2662 119000 -13900.522 -13900.522 -14031.538 -14031.538 253.45938 253.45938 47772.898 47772.898 1235.4654 1235.4654 Loop time of 341.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.871 hours/ns, 2.928 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 | 340.55 | 340.55 | 340.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.04 Output | 0.00023476 | 0.00023476 | 0.00023476 | 0.0 | 0.00 Modify | 0.73878 | 0.73878 | 0.73878 | 0.0 | 0.22 Other | | 0.09901 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448260 ave 448260 max 448260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448260 Ave neighs/atom = 112.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396910698295, Press = -0.129655772375145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13900.522 -13900.522 -14031.538 -14031.538 253.45938 253.45938 47772.898 47772.898 1235.4654 1235.4654 120000 -13897.142 -13897.142 -14028.06 -14028.06 253.27054 253.27054 47793.715 47793.715 936.92051 936.92051 Loop time of 335.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.160 hours/ns, 2.982 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 | 334.41 | 334.41 | 334.41 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.04 Output | 0.00019164 | 0.00019164 | 0.00019164 | 0.0 | 0.00 Modify | 0.7217 | 0.7217 | 0.7217 | 0.0 | 0.22 Other | | 0.09875 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448148 ave 448148 max 448148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448148 Ave neighs/atom = 112.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393217040537, Press = -0.19301576273713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13897.142 -13897.142 -14028.06 -14028.06 253.27054 253.27054 47793.715 47793.715 936.92051 936.92051 121000 -13900.877 -13900.877 -14029.855 -14029.855 249.51697 249.51697 47804.413 47804.413 546.03154 546.03154 Loop time of 339.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.435 hours/ns, 2.941 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 | 338.97 | 338.97 | 338.97 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.04 Output | 0.00018803 | 0.00018803 | 0.00018803 | 0.0 | 0.00 Modify | 0.7444 | 0.7444 | 0.7444 | 0.0 | 0.22 Other | | 0.1004 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447296 ave 447296 max 447296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447296 Ave neighs/atom = 111.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388909325081, Press = -0.253314266155332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13900.877 -13900.877 -14029.855 -14029.855 249.51697 249.51697 47804.413 47804.413 546.03154 546.03154 122000 -13897.633 -13897.633 -14026.388 -14026.388 249.08425 249.08425 47803.304 47803.304 942.53676 942.53676 Loop time of 336.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.493 hours/ns, 2.971 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 | 335.6 | 335.6 | 335.6 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.04 Output | 0.00018929 | 0.00018929 | 0.00018929 | 0.0 | 0.00 Modify | 0.72618 | 0.72618 | 0.72618 | 0.0 | 0.22 Other | | 0.09945 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446904 ave 446904 max 446904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446904 Ave neighs/atom = 111.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372642321836, Press = -0.310951421540904 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13897.633 -13897.633 -14026.388 -14026.388 249.08425 249.08425 47803.304 47803.304 942.53676 942.53676 123000 -13895.903 -13895.903 -14027.185 -14027.185 253.97404 253.97404 47828.67 47828.67 148.68168 148.68168 Loop time of 335.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.143 hours/ns, 2.982 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 | 334.34 | 334.34 | 334.34 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.04 Output | 0.00018752 | 0.00018752 | 0.00018752 | 0.0 | 0.00 Modify | 0.72456 | 0.72456 | 0.72456 | 0.0 | 0.22 Other | | 0.0983 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447168 ave 447168 max 447168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447168 Ave neighs/atom = 111.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370377461782, Press = -0.278948735107461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13895.903 -13895.903 -14027.185 -14027.185 253.97404 253.97404 47828.67 47828.67 148.68168 148.68168 124000 -13898.696 -13898.696 -14029.009 -14029.009 252.09932 252.09932 47835.022 47835.022 -296.28838 -296.28838 Loop time of 336.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.425 hours/ns, 2.973 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 | 335.36 | 335.36 | 335.36 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.04 Output | 0.0001963 | 0.0001963 | 0.0001963 | 0.0 | 0.00 Modify | 0.72601 | 0.72601 | 0.72601 | 0.0 | 0.22 Other | | 0.09787 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446398 ave 446398 max 446398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446398 Ave neighs/atom = 111.5995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368597131562, Press = -0.0955751360378519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13898.696 -13898.696 -14029.009 -14029.009 252.09932 252.09932 47835.022 47835.022 -296.28838 -296.28838 125000 -13898.754 -13898.754 -14029.56 -14029.56 253.0528 253.0528 47828.971 47828.971 -170.42691 -170.42691 Loop time of 333.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.634 hours/ns, 2.999 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 | 332.52 | 332.52 | 332.52 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.04 Output | 0.00019482 | 0.00019482 | 0.00019482 | 0.0 | 0.00 Modify | 0.72201 | 0.72201 | 0.72201 | 0.0 | 0.22 Other | | 0.09786 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445252 ave 445252 max 445252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445252 Ave neighs/atom = 111.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380147485941, Press = -0.0237366941371834 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13898.754 -13898.754 -14029.56 -14029.56 253.0528 253.0528 47828.971 47828.971 -170.42691 -170.42691 126000 -13894.05 -13894.05 -14026.517 -14026.517 256.26635 256.26635 47826.299 47826.299 384.53152 384.53152 Loop time of 334.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.800 hours/ns, 2.993 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 | 333.12 | 333.12 | 333.12 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14579 | 0.14579 | 0.14579 | 0.0 | 0.04 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.71535 | 0.71535 | 0.71535 | 0.0 | 0.21 Other | | 0.09742 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446056 ave 446056 max 446056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446056 Ave neighs/atom = 111.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383117556476, Press = -0.112707021213031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13894.05 -13894.05 -14026.517 -14026.517 256.26635 256.26635 47826.299 47826.299 384.53152 384.53152 127000 -13898.867 -13898.867 -14028.733 -14028.733 251.23403 251.23403 47830.126 47830.126 30.472037 30.472037 Loop time of 334.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.894 hours/ns, 2.990 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 | 333.45 | 333.45 | 333.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.04 Output | 0.00019115 | 0.00019115 | 0.00019115 | 0.0 | 0.00 Modify | 0.72486 | 0.72486 | 0.72486 | 0.0 | 0.22 Other | | 0.09836 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446374 ave 446374 max 446374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446374 Ave neighs/atom = 111.5935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394532880219, Press = -0.336901098003274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13898.867 -13898.867 -14028.733 -14028.733 251.23403 251.23403 47830.126 47830.126 30.472037 30.472037 128000 -13893.718 -13893.718 -14026.953 -14026.953 257.75087 257.75087 47895.637 47895.637 -1740.2521 -1740.2521 Loop time of 333.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.721 hours/ns, 2.996 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 | 332.83 | 332.83 | 332.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.04 Output | 0.00025391 | 0.00025391 | 0.00025391 | 0.0 | 0.00 Modify | 0.71874 | 0.71874 | 0.71874 | 0.0 | 0.22 Other | | 0.09833 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446232 ave 446232 max 446232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446232 Ave neighs/atom = 111.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399758304204, Press = -0.427543777445661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13893.718 -13893.718 -14026.953 -14026.953 257.75087 257.75087 47895.637 47895.637 -1740.2521 -1740.2521 129000 -13898.551 -13898.551 -14027.85 -14027.85 250.13746 250.13746 47866.045 47866.045 -1038.4414 -1038.4414 Loop time of 334.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.993 hours/ns, 2.987 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 | 333.81 | 333.81 | 333.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14683 | 0.14683 | 0.14683 | 0.0 | 0.04 Output | 0.00023262 | 0.00023262 | 0.00023262 | 0.0 | 0.00 Modify | 0.7251 | 0.7251 | 0.7251 | 0.0 | 0.22 Other | | 0.09795 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443370 ave 443370 max 443370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443370 Ave neighs/atom = 110.8425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405406282373, Press = -0.0468908293222487 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13898.551 -13898.551 -14027.85 -14027.85 250.13746 250.13746 47866.045 47866.045 -1038.4414 -1038.4414 130000 -13896.73 -13896.73 -14027.716 -14027.716 253.40149 253.40149 47866.48 47866.48 -1049.0578 -1049.0578 Loop time of 335.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.138 hours/ns, 2.982 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 | 334.32 | 334.32 | 334.32 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.04 Output | 0.00018664 | 0.00018664 | 0.00018664 | 0.0 | 0.00 Modify | 0.73169 | 0.73169 | 0.73169 | 0.0 | 0.22 Other | | 0.09908 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444580 ave 444580 max 444580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444580 Ave neighs/atom = 111.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415823685391, Press = 0.0541105546739478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13896.73 -13896.73 -14027.716 -14027.716 253.40149 253.40149 47866.48 47866.48 -1049.0578 -1049.0578 131000 -13898.558 -13898.558 -14028.454 -14028.454 251.29218 251.29218 47840.742 47840.742 -480.27991 -480.27991 Loop time of 334.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.846 hours/ns, 2.992 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 | 333.27 | 333.27 | 333.27 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.04 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.72613 | 0.72613 | 0.72613 | 0.0 | 0.22 Other | | 0.09824 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444830 ave 444830 max 444830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444830 Ave neighs/atom = 111.2075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410799662334, Press = 0.190366145915726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13898.558 -13898.558 -14028.454 -14028.454 251.29218 251.29218 47840.742 47840.742 -480.27991 -480.27991 132000 -13900.932 -13900.932 -14030.076 -14030.076 249.83635 249.83635 47833.506 47833.506 -450.08517 -450.08517 Loop time of 334.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.887 hours/ns, 2.990 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 | 333.43 | 333.43 | 333.43 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.04 Output | 0.00018885 | 0.00018885 | 0.00018885 | 0.0 | 0.00 Modify | 0.72122 | 0.72122 | 0.72122 | 0.0 | 0.22 Other | | 0.09842 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445552 ave 445552 max 445552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445552 Ave neighs/atom = 111.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407593833103, Press = 0.227785747992161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13900.932 -13900.932 -14030.076 -14030.076 249.83635 249.83635 47833.506 47833.506 -450.08517 -450.08517 133000 -13898.469 -13898.469 -14029.532 -14029.532 253.54931 253.54931 47827.878 47827.878 -72.396707 -72.396707 Loop time of 334.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.903 hours/ns, 2.990 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 | 333.49 | 333.49 | 333.49 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14712 | 0.14712 | 0.14712 | 0.0 | 0.04 Output | 0.00018519 | 0.00018519 | 0.00018519 | 0.0 | 0.00 Modify | 0.7162 | 0.7162 | 0.7162 | 0.0 | 0.21 Other | | 0.09764 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445926 ave 445926 max 445926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445926 Ave neighs/atom = 111.4815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406365899091, Press = 0.259866616489088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13898.469 -13898.469 -14029.532 -14029.532 253.54931 253.54931 47827.878 47827.878 -72.396707 -72.396707 134000 -13900.335 -13900.335 -14031.123 -14031.123 253.01847 253.01847 47800.524 47800.524 602.96102 602.96102 Loop time of 332.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.344 hours/ns, 3.008 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 | 331.47 | 331.47 | 331.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.04 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.72049 | 0.72049 | 0.72049 | 0.0 | 0.22 Other | | 0.09829 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446438 ave 446438 max 446438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446438 Ave neighs/atom = 111.6095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390185618676, Press = 0.217437814411917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13900.335 -13900.335 -14031.123 -14031.123 253.01847 253.01847 47800.524 47800.524 602.96102 602.96102 135000 -13895.369 -13895.369 -14028.213 -14028.213 256.99575 256.99575 47792.675 47792.675 1174.7598 1174.7598 Loop time of 334.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.825 hours/ns, 2.992 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 | 333.2 | 333.2 | 333.2 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14712 | 0.14712 | 0.14712 | 0.0 | 0.04 Output | 0.0001888 | 0.0001888 | 0.0001888 | 0.0 | 0.00 Modify | 0.72031 | 0.72031 | 0.72031 | 0.0 | 0.22 Other | | 0.09808 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447526 ave 447526 max 447526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447526 Ave neighs/atom = 111.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383708810177, Press = 0.170813168759209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13895.369 -13895.369 -14028.213 -14028.213 256.99575 256.99575 47792.675 47792.675 1174.7598 1174.7598 136000 -13900.14 -13900.14 -14031.413 -14031.413 253.95738 253.95738 47755.172 47755.172 1771.6397 1771.6397 Loop time of 332.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.326 hours/ns, 3.009 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 | 331.41 | 331.41 | 331.41 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14581 | 0.14581 | 0.14581 | 0.0 | 0.04 Output | 0.00018711 | 0.00018711 | 0.00018711 | 0.0 | 0.00 Modify | 0.71477 | 0.71477 | 0.71477 | 0.0 | 0.22 Other | | 0.09804 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447350 ave 447350 max 447350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447350 Ave neighs/atom = 111.8375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389281804853, Press = 0.000168708183759024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13900.14 -13900.14 -14031.413 -14031.413 253.95738 253.95738 47755.172 47755.172 1771.6397 1771.6397 137000 -13898.449 -13898.449 -14029.879 -14029.879 254.2605 254.2605 47765.402 47765.402 1693.0157 1693.0157 Loop time of 335.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.277 hours/ns, 2.978 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 | 334.83 | 334.83 | 334.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.04 Output | 0.00018996 | 0.00018996 | 0.00018996 | 0.0 | 0.00 Modify | 0.71937 | 0.71937 | 0.71937 | 0.0 | 0.21 Other | | 0.09832 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448642 ave 448642 max 448642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448642 Ave neighs/atom = 112.1605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386570616466, Press = -0.180602500827702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13898.449 -13898.449 -14029.879 -14029.879 254.2605 254.2605 47765.402 47765.402 1693.0157 1693.0157 138000 -13900.94 -13900.94 -14029.769 -14029.769 249.22893 249.22893 47797.217 47797.217 739.90446 739.90446 Loop time of 334.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.044 hours/ns, 2.985 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 | 333.98 | 333.98 | 333.98 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.04 Output | 0.00018841 | 0.00018841 | 0.00018841 | 0.0 | 0.00 Modify | 0.7268 | 0.7268 | 0.7268 | 0.0 | 0.22 Other | | 0.09864 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448196 ave 448196 max 448196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448196 Ave neighs/atom = 112.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368607347593, Press = -0.179269232749847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13900.94 -13900.94 -14029.769 -14029.769 249.22893 249.22893 47797.217 47797.217 739.90446 739.90446 139000 -13896.66 -13896.66 -14026.643 -14026.643 251.46223 251.46223 47827.237 47827.237 329.75259 329.75259 Loop time of 335.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.230 hours/ns, 2.979 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 | 334.66 | 334.66 | 334.66 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.04 Output | 0.00018697 | 0.00018697 | 0.00018697 | 0.0 | 0.00 Modify | 0.72008 | 0.72008 | 0.72008 | 0.0 | 0.21 Other | | 0.09766 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447110 ave 447110 max 447110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447110 Ave neighs/atom = 111.7775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365976713506, Press = -0.110175820476908 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13896.66 -13896.66 -14026.643 -14026.643 251.46223 251.46223 47827.237 47827.237 329.75259 329.75259 140000 -13896.357 -13896.357 -14029.607 -14029.607 257.78109 257.78109 47846.487 47846.487 -621.96834 -621.96834 Loop time of 335.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.315 hours/ns, 2.977 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 | 334.97 | 334.97 | 334.97 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.04 Output | 0.00018824 | 0.00018824 | 0.00018824 | 0.0 | 0.00 Modify | 0.72446 | 0.72446 | 0.72446 | 0.0 | 0.22 Other | | 0.09817 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446010 ave 446010 max 446010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446010 Ave neighs/atom = 111.5025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36965556461, Press = -0.0887427257624507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13896.357 -13896.357 -14029.607 -14029.607 257.78109 257.78109 47846.487 47846.487 -621.96834 -621.96834 141000 -13901.365 -13901.365 -14030.999 -14030.999 250.78536 250.78536 47828.698 47828.698 -389.02952 -389.02952 Loop time of 334.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.795 hours/ns, 2.993 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 | 333.1 | 333.1 | 333.1 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14635 | 0.14635 | 0.14635 | 0.0 | 0.04 Output | 0.00024571 | 0.00024571 | 0.00024571 | 0.0 | 0.00 Modify | 0.7219 | 0.7219 | 0.7219 | 0.0 | 0.22 Other | | 0.09846 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445242 ave 445242 max 445242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445242 Ave neighs/atom = 111.3105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372369191884, Press = -0.119818213335534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13901.365 -13901.365 -14030.999 -14030.999 250.78536 250.78536 47828.698 47828.698 -389.02952 -389.02952 142000 -13896.174 -13896.174 -14029.382 -14029.382 257.70062 257.70062 47865.531 47865.531 -1107.0577 -1107.0577 Loop time of 336.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.420 hours/ns, 2.973 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 | 335.34 | 335.34 | 335.34 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.04 Output | 0.00018818 | 0.00018818 | 0.00018818 | 0.0 | 0.00 Modify | 0.7256 | 0.7256 | 0.7256 | 0.0 | 0.22 Other | | 0.0984 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445950 ave 445950 max 445950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445950 Ave neighs/atom = 111.4875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367933387744, Press = -0.233659988781766 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13896.174 -13896.174 -14029.382 -14029.382 257.70062 257.70062 47865.531 47865.531 -1107.0577 -1107.0577 143000 -13899.809 -13899.809 -14028.873 -14028.873 249.68456 249.68456 47875.791 47875.791 -1393.1539 -1393.1539 Loop time of 336.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.484 hours/ns, 2.971 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 | 335.56 | 335.56 | 335.56 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.04 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.7329 | 0.7329 | 0.7329 | 0.0 | 0.22 Other | | 0.09915 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444904 ave 444904 max 444904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444904 Ave neighs/atom = 111.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371429209645, Press = -0.203823004475215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13899.809 -13899.809 -14028.873 -14028.873 249.68456 249.68456 47875.791 47875.791 -1393.1539 -1393.1539 144000 -13900.254 -13900.254 -14029.454 -14029.454 249.94483 249.94483 47875.59 47875.59 -1410.3009 -1410.3009 Loop time of 336.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.369 hours/ns, 2.975 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 | 335.15 | 335.15 | 335.15 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.04 Output | 0.0002335 | 0.0002335 | 0.0002335 | 0.0 | 0.00 Modify | 0.72584 | 0.72584 | 0.72584 | 0.0 | 0.22 Other | | 0.09842 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444148 ave 444148 max 444148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444148 Ave neighs/atom = 111.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374598358872, Press = -0.217853329458632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13900.254 -13900.254 -14029.454 -14029.454 249.94483 249.94483 47875.59 47875.59 -1410.3009 -1410.3009 145000 -13898.314 -13898.314 -14028.342 -14028.342 251.54737 251.54737 47869.057 47869.057 -1124.0635 -1124.0635 Loop time of 337.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.786 hours/ns, 2.962 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 | 336.65 | 336.65 | 336.65 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.04 Output | 0.00018963 | 0.00018963 | 0.00018963 | 0.0 | 0.00 Modify | 0.73301 | 0.73301 | 0.73301 | 0.0 | 0.22 Other | | 0.09909 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444540 ave 444540 max 444540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444540 Ave neighs/atom = 111.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361108792558, Press = -0.0859585491231412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13898.314 -13898.314 -14028.342 -14028.342 251.54737 251.54737 47869.057 47869.057 -1124.0635 -1124.0635 146000 -13898.688 -13898.688 -14029.961 -14029.961 253.95744 253.95744 47855.083 47855.083 -916.24384 -916.24384 Loop time of 329.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.616 hours/ns, 3.032 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 | 328.86 | 328.86 | 328.86 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.04 Output | 0.00018736 | 0.00018736 | 0.00018736 | 0.0 | 0.00 Modify | 0.70944 | 0.70944 | 0.70944 | 0.0 | 0.22 Other | | 0.09745 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444584 ave 444584 max 444584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444584 Ave neighs/atom = 111.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362641495053, Press = 0.0823989242883433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13898.688 -13898.688 -14029.961 -14029.961 253.95744 253.95744 47855.083 47855.083 -916.24384 -916.24384 147000 -13894.853 -13894.853 -14028.641 -14028.641 258.82164 258.82164 47850.786 47850.786 -589.88019 -589.88019 Loop time of 332.193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.276 hours/ns, 3.010 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 | 331.23 | 331.23 | 331.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14577 | 0.14577 | 0.14577 | 0.0 | 0.04 Output | 0.00018641 | 0.00018641 | 0.00018641 | 0.0 | 0.00 Modify | 0.71699 | 0.71699 | 0.71699 | 0.0 | 0.22 Other | | 0.09788 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445282 ave 445282 max 445282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445282 Ave neighs/atom = 111.3205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369955802835, Press = 0.0546188244041408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13894.853 -13894.853 -14028.641 -14028.641 258.82164 258.82164 47850.786 47850.786 -589.88019 -589.88019 148000 -13899.243 -13899.243 -14029.265 -14029.265 251.53641 251.53641 47823.062 47823.062 7.8942887 7.8942887 Loop time of 341.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.838 hours/ns, 2.929 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 | 340.42 | 340.42 | 340.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.04 Output | 0.00018602 | 0.00018602 | 0.00018602 | 0.0 | 0.00 Modify | 0.7438 | 0.7438 | 0.7438 | 0.0 | 0.22 Other | | 0.1009 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445422 ave 445422 max 445422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445422 Ave neighs/atom = 111.3555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364483913772, Press = 0.0405890784736175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13899.243 -13899.243 -14029.265 -14029.265 251.53641 251.53641 47823.062 47823.062 7.8942887 7.8942887 149000 -13900.437 -13900.437 -14031.575 -14031.575 253.69538 253.69538 47815.438 47815.438 102.23437 102.23437 Loop time of 334.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.044 hours/ns, 2.985 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 | 333.99 | 333.99 | 333.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14694 | 0.14694 | 0.14694 | 0.0 | 0.04 Output | 0.00026122 | 0.00026122 | 0.00026122 | 0.0 | 0.00 Modify | 0.71742 | 0.71742 | 0.71742 | 0.0 | 0.21 Other | | 0.09835 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446406 ave 446406 max 446406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446406 Ave neighs/atom = 111.6015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35865827841, Press = 0.0118800677065635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 11 11 11 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 : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13900.437 -13900.437 -14031.575 -14031.575 253.69538 253.69538 47815.438 47815.438 102.23437 102.23437 150000 -13896.366 -13896.366 -14027.675 -14027.675 254.02677 254.02677 47808.899 47808.899 706.91213 706.91213 Loop time of 337.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.768 hours/ns, 2.962 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 | 336.59 | 336.59 | 336.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.04 Output | 0.00018889 | 0.00018889 | 0.00018889 | 0.0 | 0.00 Modify | 0.73148 | 0.73148 | 0.73148 | 0.0 | 0.22 Other | | 0.09916 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446460 ave 446460 max 446460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446460 Ave neighs/atom = 111.615 Neighbor list builds = 0 Dangerous builds = 0 47826.8602025326 LAMMPS calculation completed