LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.005 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_849011491644_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 3899.0368 3899.0368 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04713 494.04713 Loop time of 169.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.508 ns/day, 47.219 hours/ns, 5.883 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 | 169.05 | 169.05 | 169.05 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.09 Output | 0.00021859 | 0.00021859 | 0.00021859 | 0.0 | 0.00 Modify | 0.68372 | 0.68372 | 0.68372 | 0.0 | 0.40 Other | | 0.09844 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 48014.966 494.04713 494.04713 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.835 -1046.835 Loop time of 190.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.886 hours/ns, 5.252 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 | 189.43 | 189.43 | 189.43 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.08 Output | 0.0002716 | 0.0002716 | 0.0002716 | 0.0 | 0.00 Modify | 0.70332 | 0.70332 | 0.70332 | 0.0 | 0.37 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248456.0 ave 248456 max 248456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248456 Ave neighs/atom = 62.114000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -1046.835 -1046.835 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65684 340.65684 48023.876 48023.876 -350.45583 -350.45583 Loop time of 187.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.083 hours/ns, 5.333 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 | 186.56 | 186.56 | 186.56 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.08 Output | 0.00021516 | 0.00021516 | 0.00021516 | 0.0 | 0.00 Modify | 0.68606 | 0.68606 | 0.68606 | 0.0 | 0.37 Other | | 0.09913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247888.0 ave 247888 max 247888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247888 Ave neighs/atom = 61.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -13991.258 340.65684 340.65684 48023.876 48023.876 -350.45583 -350.45583 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54454 -376.54454 Loop time of 188.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.359 hours/ns, 5.305 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 | 187.55 | 187.55 | 187.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.08 Output | 0.00021868 | 0.00021868 | 0.00021868 | 0.0 | 0.00 Modify | 0.69195 | 0.69195 | 0.69195 | 0.0 | 0.37 Other | | 0.1005 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248022.0 ave 248022 max 248022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248022 Ave neighs/atom = 62.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54454 -376.54454 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363809 -56.363809 Loop time of 188.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.444 hours/ns, 5.297 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 | 187.85 | 187.85 | 187.85 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.08 Output | 0.00023443 | 0.00023443 | 0.00023443 | 0.0 | 0.00 Modify | 0.69591 | 0.69591 | 0.69591 | 0.0 | 0.37 Other | | 0.09964 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248162.0 ave 248162 max 248162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248162 Ave neighs/atom = 62.040500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70072366564, Press = 165.8248296563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -56.363809 -56.363809 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.39651 -763.39651 Loop time of 189.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.746 hours/ns, 5.266 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 | 188.91 | 188.91 | 188.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.08 Output | 0.00017967 | 0.00017967 | 0.00017967 | 0.0 | 0.00 Modify | 0.71701 | 0.71701 | 0.71701 | 0.0 | 0.38 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247736.0 ave 247736 max 247736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247736 Ave neighs/atom = 61.934000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418478336706, Press = 3.05306161408694 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -763.39651 -763.39651 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81416 -231.81416 Loop time of 188.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.496 hours/ns, 5.291 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 | 188.02 | 188.02 | 188.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.08 Output | 0.00021938 | 0.00021938 | 0.00021938 | 0.0 | 0.00 Modify | 0.71563 | 0.71563 | 0.71563 | 0.0 | 0.38 Other | | 0.1001 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247400.0 ave 247400 max 247400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247400 Ave neighs/atom = 61.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87630656446, Press = -26.4790358348808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -231.81416 -231.81416 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3748 1691.3748 Loop time of 186.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.757 hours/ns, 5.367 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 | 185.37 | 185.37 | 185.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.08 Output | 0.00017487 | 0.00017487 | 0.00017487 | 0.0 | 0.00 Modify | 0.70076 | 0.70076 | 0.70076 | 0.0 | 0.38 Other | | 0.09883 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247956.0 ave 247956 max 247956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247956 Ave neighs/atom = 61.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049686828, Press = -18.5966504005131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 1691.3748 1691.3748 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50653 332.50653 47938.847 47938.847 2704.9851 2704.9851 Loop time of 188.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.362 hours/ns, 5.305 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 | 187.54 | 187.54 | 187.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.08 Output | 0.00017648 | 0.00017648 | 0.00017648 | 0.0 | 0.00 Modify | 0.71119 | 0.71119 | 0.71119 | 0.0 | 0.38 Other | | 0.09905 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249092.0 ave 249092 max 249092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249092 Ave neighs/atom = 62.273000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377253029627, Press = 7.67461295804806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -13985.21 332.50653 332.50653 47938.847 47938.847 2704.9851 2704.9851 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07042 138.07042 Loop time of 188.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.241 hours/ns, 5.317 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 | 187.11 | 187.11 | 187.11 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.08 Output | 0.00022246 | 0.00022246 | 0.00022246 | 0.0 | 0.00 Modify | 0.7085 | 0.7085 | 0.7085 | 0.0 | 0.38 Other | | 0.09999 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249336.0 ave 249336 max 249336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249336 Ave neighs/atom = 62.334000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646983233734, Press = 7.04274029091283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 48011.608 138.07042 138.07042 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47804 332.47804 48040.925 48040.925 -551.23967 -551.23967 Loop time of 188.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.248 hours/ns, 5.316 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 | 187.13 | 187.13 | 187.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.08 Output | 0.00018483 | 0.00018483 | 0.00018483 | 0.0 | 0.00 Modify | 0.71402 | 0.71402 | 0.71402 | 0.0 | 0.38 Other | | 0.09905 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248256.0 ave 248256 max 248256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248256 Ave neighs/atom = 62.064000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418373130845, Press = 5.08556599330429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -551.23967 -551.23967 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77503 323.77503 48042.77 48042.77 -781.88941 -781.88941 Loop time of 190.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.005 hours/ns, 5.241 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 | 189.83 | 189.83 | 189.83 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.08 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.7317 | 0.7317 | 0.7317 | 0.0 | 0.38 Other | | 0.09979 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247950.0 ave 247950 max 247950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247950 Ave neighs/atom = 61.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326125547228, Press = 0.621019463657883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -13987.819 323.77503 323.77503 48042.77 48042.77 -781.88941 -781.88941 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.2807 332.2807 48058.408 48058.408 -1112.561 -1112.561 Loop time of 186.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.917 hours/ns, 5.350 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 | 185.94 | 185.94 | 185.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.08 Output | 0.00023503 | 0.00023503 | 0.00023503 | 0.0 | 0.00 Modify | 0.70825 | 0.70825 | 0.70825 | 0.0 | 0.38 Other | | 0.09857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247864.0 ave 247864 max 247864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247864 Ave neighs/atom = 61.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201627754474, Press = -4.86001411537687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -13987.804 332.2807 332.2807 48058.408 48058.408 -1112.561 -1112.561 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78863 331.78863 47990.606 47990.606 1019.6094 1019.6094 Loop time of 185.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.518 hours/ns, 5.392 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 | 184.52 | 184.52 | 184.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.08 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.69415 | 0.69415 | 0.69415 | 0.0 | 0.37 Other | | 0.09823 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247686.0 ave 247686 max 247686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247686 Ave neighs/atom = 61.921500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883092876612, Press = -5.27118447735711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78863 331.78863 47990.606 47990.606 1019.6094 1019.6094 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.60882 329.60882 47947.635 47947.635 2091.2637 2091.2637 Loop time of 187.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.953 hours/ns, 5.347 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 | 186.07 | 186.07 | 186.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.08 Output | 0.00045495 | 0.00045495 | 0.00045495 | 0.0 | 0.00 Modify | 0.71254 | 0.71254 | 0.71254 | 0.0 | 0.38 Other | | 0.09972 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248534.0 ave 248534 max 248534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248534 Ave neighs/atom = 62.133500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945222673782, Press = -1.07041343673584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -13988.021 329.60882 329.60882 47947.635 47947.635 2091.2637 2091.2637 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10898 340.10898 47978.941 47978.941 881.33404 881.33404 Loop time of 190.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.801 hours/ns, 5.261 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 | 189.11 | 189.11 | 189.11 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.08 Output | 0.00017586 | 0.00017586 | 0.00017586 | 0.0 | 0.00 Modify | 0.72309 | 0.72309 | 0.72309 | 0.0 | 0.38 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248976.0 ave 248976 max 248976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248976 Ave neighs/atom = 62.244000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165279553874, Press = 3.03305522629437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 -13991.558 340.10898 340.10898 47978.941 47978.941 881.33404 881.33404 17000 -13811.871 -13811.871 -13984.857 -13984.857 334.65312 334.65312 48029.182 48029.182 203.61805 203.61805 Loop time of 188.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.418 hours/ns, 5.299 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 | 187.74 | 187.74 | 187.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.08 Output | 0.00017744 | 0.00017744 | 0.00017744 | 0.0 | 0.00 Modify | 0.71044 | 0.71044 | 0.71044 | 0.0 | 0.38 Other | | 0.09997 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248708.0 ave 248708 max 248708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248708 Ave neighs/atom = 62.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218420396935, Press = 3.24658377414519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.871 -13811.871 -13984.857 -13984.857 334.65312 334.65312 48029.182 48029.182 203.61805 203.61805 18000 -13816.814 -13816.814 -13989.719 -13989.719 334.49743 334.49743 48041.65 48041.65 -733.90755 -733.90755 Loop time of 185.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.649 hours/ns, 5.378 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 | 184.98 | 184.98 | 184.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.08 Output | 0.00017818 | 0.00017818 | 0.00017818 | 0.0 | 0.00 Modify | 0.70079 | 0.70079 | 0.70079 | 0.0 | 0.38 Other | | 0.09875 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247938.0 ave 247938 max 247938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247938 Ave neighs/atom = 61.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202257303294, Press = 1.97451124127401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual l attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13836.691 -13836.691 -14000.889 -14000.889 317.65398 317.65398 47955.408 47955.408 245.43316 245.43316 19000 -13835.496 -13835.496 -13999.004 -13999.004 316.31743 316.31743 47972.156 47972.156 -19.857672 -19.857672 Loop time of 185.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.547 hours/ns, 5.389 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 | 184.61 | 184.61 | 184.61 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.08 Output | 0.00017664 | 0.00017664 | 0.00017664 | 0.0 | 0.00 Modify | 0.70278 | 0.70278 | 0.70278 | 0.0 | 0.38 Other | | 0.09787 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248386.0 ave 248386 max 248386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248386 Ave neighs/atom = 62.096500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.583018136651, Press = 0.478833492072758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13835.496 -13835.496 -13999.004 -13999.004 316.31743 316.31743 47972.156 47972.156 -19.857672 -19.857672 20000 -13835.307 -13835.307 -13998.321 -13998.321 315.36179 315.36179 48014.621 48014.621 -1172.5577 -1172.5577 Loop time of 187.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.956 hours/ns, 5.346 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 | 186.08 | 186.08 | 186.08 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.08 Output | 0.00022253 | 0.00022253 | 0.00022253 | 0.0 | 0.00 Modify | 0.70803 | 0.70803 | 0.70803 | 0.0 | 0.38 Other | | 0.0972 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833.00 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248406.0 ave 248406 max 248406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248406 Ave neighs/atom = 62.101500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450167105453, Press = -2.65849669108358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13835.307 -13835.307 -13998.321 -13998.321 315.36179 315.36179 48014.621 48014.621 -1172.5577 -1172.5577 21000 -13839.759 -13839.759 -13998.322 -13998.322 306.75057 306.75057 47911.844 47911.844 1729.3519 1729.3519 Loop time of 186.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.816 hours/ns, 5.361 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 | 185.58 | 185.58 | 185.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.08 Output | 0.00017766 | 0.00017766 | 0.00017766 | 0.0 | 0.00 Modify | 0.7042 | 0.7042 | 0.7042 | 0.0 | 0.38 Other | | 0.09793 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247850.0 ave 247850 max 247850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247850 Ave neighs/atom = 61.962500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432538173015, Press = -1.88049062863133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13839.759 -13839.759 -13998.322 -13998.322 306.75057 306.75057 47911.844 47911.844 1729.3519 1729.3519 22000 -13833.865 -13833.865 -14000.926 -14000.926 323.19042 323.19042 47974.431 47974.431 -145.07399 -145.07399 Loop time of 186.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.868 hours/ns, 5.355 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 | 185.76 | 185.76 | 185.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.08 Output | 0.00017591 | 0.00017591 | 0.00017591 | 0.0 | 0.00 Modify | 0.70925 | 0.70925 | 0.70925 | 0.0 | 0.38 Other | | 0.09841 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249218.0 ave 249218 max 249218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249218 Ave neighs/atom = 62.304500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314240973975, Press = 3.54797668097273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.865 -13833.865 -14000.926 -14000.926 323.19042 323.19042 47974.431 47974.431 -145.07399 -145.07399 23000 -13837.576 -13837.576 -13998.586 -13998.586 311.48396 311.48396 48029.93 48029.93 -1657.7685 -1657.7685 Loop time of 188.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.278 hours/ns, 5.313 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 | 187.23 | 187.23 | 187.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15658 | 0.15658 | 0.15658 | 0.0 | 0.08 Output | 0.00017842 | 0.00017842 | 0.00017842 | 0.0 | 0.00 Modify | 0.71713 | 0.71713 | 0.71713 | 0.0 | 0.38 Other | | 0.0985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247954.0 ave 247954 max 247954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247954 Ave neighs/atom = 61.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27635078746, Press = -1.84281844283362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13837.576 -13837.576 -13998.586 -13998.586 311.48396 311.48396 48029.93 48029.93 -1657.7685 -1657.7685 24000 -13842.81 -13842.81 -14002.387 -14002.387 308.71224 308.71224 47913.384 47913.384 1193.1725 1193.1725 Loop time of 186.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.871 hours/ns, 5.355 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 | 185.78 | 185.78 | 185.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.08 Output | 0.00018599 | 0.00018599 | 0.00018599 | 0.0 | 0.00 Modify | 0.70794 | 0.70794 | 0.70794 | 0.0 | 0.38 Other | | 0.09694 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828.00 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247562.0 ave 247562 max 247562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247562 Ave neighs/atom = 61.890500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264589549922, Press = -3.30532653942082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13842.81 -13842.81 -14002.387 -14002.387 308.71224 308.71224 47913.384 47913.384 1193.1725 1193.1725 25000 -13835.792 -13835.792 -13996.613 -13996.613 311.11826 311.11826 47950.632 47950.632 645.73071 645.73071 Loop time of 189.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.526 hours/ns, 5.288 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 | 188.12 | 188.12 | 188.12 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.08 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.72206 | 0.72206 | 0.72206 | 0.0 | 0.38 Other | | 0.09922 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248754.0 ave 248754 max 248754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248754 Ave neighs/atom = 62.188500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15967453573, Press = 0.908139866357676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13835.792 -13835.792 -13996.613 -13996.613 311.11826 311.11826 47950.632 47950.632 645.73071 645.73071 26000 -13843.495 -13843.495 -14000.11 -14000.11 302.98188 302.98188 47993.887 47993.887 -938.84741 -938.84741 Loop time of 186.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.774 hours/ns, 5.365 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 | 185.43 | 185.43 | 185.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.08 Output | 0.00017242 | 0.00017242 | 0.00017242 | 0.0 | 0.00 Modify | 0.70428 | 0.70428 | 0.70428 | 0.0 | 0.38 Other | | 0.09749 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248648.0 ave 248648 max 248648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248648 Ave neighs/atom = 62.162000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088087198841, Press = -0.508717220179638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13843.495 -13843.495 -14000.11 -14000.11 302.98188 302.98188 47993.887 47993.887 -938.84741 -938.84741 27000 -13837.407 -13837.407 -13998.954 -13998.954 312.52392 312.52392 47948.677 47948.677 554.07499 554.07499 Loop time of 185.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.472 hours/ns, 5.397 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 | 184.35 | 184.35 | 184.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.08 Output | 0.00017847 | 0.00017847 | 0.00017847 | 0.0 | 0.00 Modify | 0.69979 | 0.69979 | 0.69979 | 0.0 | 0.38 Other | | 0.0981 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247704.0 ave 247704 max 247704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247704 Ave neighs/atom = 61.926000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080021019327, Press = -2.74333894107759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13837.407 -13837.407 -13998.954 -13998.954 312.52392 312.52392 47948.677 47948.677 554.07499 554.07499 28000 -13835.175 -13835.175 -14001.069 -14001.069 320.93362 320.93362 47971.322 47971.322 -197.04594 -197.04594 Loop time of 188.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.311 hours/ns, 5.310 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 | 187.35 | 187.35 | 187.35 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 0.08 Output | 0.00017523 | 0.00017523 | 0.00017523 | 0.0 | 0.00 Modify | 0.7176 | 0.7176 | 0.7176 | 0.0 | 0.38 Other | | 0.09789 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248708.0 ave 248708 max 248708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248708 Ave neighs/atom = 62.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.117849545332, Press = -0.200687479992376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13835.175 -13835.175 -14001.069 -14001.069 320.93362 320.93362 47971.322 47971.322 -197.04594 -197.04594 29000 -13833.54 -13833.54 -13999.174 -13999.174 320.42893 320.42893 48003.246 48003.246 -809.6789 -809.6789 Loop time of 184.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.249 hours/ns, 5.420 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 | 183.55 | 183.55 | 183.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.08 Output | 0.00017531 | 0.00017531 | 0.00017531 | 0.0 | 0.00 Modify | 0.69419 | 0.69419 | 0.69419 | 0.0 | 0.38 Other | | 0.09773 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248034.0 ave 248034 max 248034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248034 Ave neighs/atom = 62.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.149918729731, Press = -0.776290935005046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step Totmetal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13876.623 -13876.623 -14017.531 -14017.531 272.59654 272.59654 47906.323 47906.323 -777.29582 -777.29582 30000 -13880.105 -13880.105 -14020.329 -14020.329 271.27278 271.27278 47831.782 47831.782 1066.5912 1066.5912 Loop time of 182.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.719 hours/ns, 5.477 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 | 181.64 | 181.64 | 181.64 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.08 Output | 0.00018091 | 0.00018091 | 0.00018091 | 0.0 | 0.00 Modify | 0.70171 | 0.70171 | 0.70171 | 0.0 | 0.38 Other | | 0.09888 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247848.0 ave 247848 max 247848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247848 Ave neighs/atom = 61.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909595762187, Press = 1.76165533735218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13880.105 -13880.105 -14020.329 -14020.329 271.27278 271.27278 47831.782 47831.782 1066.5912 1066.5912 31000 -13875.378 -13875.378 -14015.374 -14015.374 270.8321 270.8321 47860.639 47860.639 850.85044 850.85044 Loop time of 181.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.310 hours/ns, 5.521 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 | 180.18 | 180.18 | 180.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.08 Output | 0.00017856 | 0.00017856 | 0.00017856 | 0.0 | 0.00 Modify | 0.68945 | 0.68945 | 0.68945 | 0.0 | 0.38 Other | | 0.09848 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249024.0 ave 249024 max 249024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249024 Ave neighs/atom = 62.256000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884417278094, Press = 0.73637379601195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13875.378 -13875.378 -14015.374 -14015.374 270.8321 270.8321 47860.639 47860.639 850.85044 850.85044 32000 -13880.73 -13880.73 -14017.668 -14017.668 264.91435 264.91435 47914.423 47914.423 -1115.4947 -1115.4947 Loop time of 180.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.236 hours/ns, 5.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.92 | 179.92 | 179.92 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.08 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.68777 | 0.68777 | 0.68777 | 0.0 | 0.38 Other | | 0.09819 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248826.0 ave 248826 max 248826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248826 Ave neighs/atom = 62.206500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865114782254, Press = -0.237778446365065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13880.73 -13880.73 -14017.668 -14017.668 264.91435 264.91435 47914.423 47914.423 -1115.4947 -1115.4947 33000 -13875.624 -13875.624 -14017.485 -14017.485 274.43969 274.43969 47914.803 47914.803 -895.21808 -895.21808 Loop time of 180.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.207 hours/ns, 5.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.81 | 179.81 | 179.81 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.08 Output | 0.00017604 | 0.00017604 | 0.00017604 | 0.0 | 0.00 Modify | 0.6905 | 0.6905 | 0.6905 | 0.0 | 0.38 Other | | 0.0984 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247766.0 ave 247766 max 247766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247766 Ave neighs/atom = 61.941500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88357700807, Press = 2.8280921972173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13875.624 -13875.624 -14017.485 -14017.485 274.43969 274.43969 47914.803 47914.803 -895.21808 -895.21808 34000 -13878.643 -13878.643 -14020.052 -14020.052 273.56638 273.56638 47822.546 47822.546 1459.8326 1459.8326 Loop time of 183.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.929 hours/ns, 5.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.4 | 182.4 | 182.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.08 Output | 0.0002407 | 0.0002407 | 0.0002407 | 0.0 | 0.00 Modify | 0.6986 | 0.6986 | 0.6986 | 0.0 | 0.38 Other | | 0.1003 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248094.0 ave 248094 max 248094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248094 Ave neighs/atom = 62.023500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826904164523, Press = 1.60934588113278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13878.643 -13878.643 -14020.052 -14020.052 273.56638 273.56638 47822.546 47822.546 1459.8326 1459.8326 35000 -13879.449 -13879.449 -14020.924 -14020.924 273.69197 273.69197 47855.588 47855.588 365.87762 365.87762 Loop time of 181.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.280 hours/ns, 5.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.07 | 180.07 | 180.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.08 Output | 0.00017531 | 0.00017531 | 0.00017531 | 0.0 | 0.00 Modify | 0.6877 | 0.6877 | 0.6877 | 0.0 | 0.38 Other | | 0.09857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249196.0 ave 249196 max 249196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249196 Ave neighs/atom = 62.299000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823650224685, Press = 0.433993557202319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13879.449 -13879.449 -14020.924 -14020.924 273.69197 273.69197 47855.588 47855.588 365.87762 365.87762 36000 -13876.857 -13876.857 -14016.89 -14016.89 270.90458 270.90458 47897.978 47897.978 -508.42935 -508.42935 Loop time of 182.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.604 hours/ns, 5.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.23 | 181.23 | 181.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.08 Output | 0.00031377 | 0.00031377 | 0.00031377 | 0.0 | 0.00 Modify | 0.6928 | 0.6928 | 0.6928 | 0.0 | 0.38 Other | | 0.09886 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248702.0 ave 248702 max 248702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248702 Ave neighs/atom = 62.175500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806639368854, Press = 0.526447474628215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13876.857 -13876.857 -14016.89 -14016.89 270.90458 270.90458 47897.978 47897.978 -508.42935 -508.42935 37000 -13876.471 -13876.471 -14016.544 -14016.544 270.97983 270.97983 47890.614 47890.614 -214.02699 -214.02699 Loop time of 179.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.966 hours/ns, 5.559 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 | 178.95 | 178.95 | 178.95 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.08 Output | 0.00017597 | 0.00017597 | 0.00017597 | 0.0 | 0.00 Modify | 0.68169 | 0.68169 | 0.68169 | 0.0 | 0.38 Other | | 0.09929 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248238.0 ave 248238 max 248238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248238 Ave neighs/atom = 62.059500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873019862511, Press = 1.56635898646532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13876.471 -13876.471 -14016.544 -14016.544 270.97983 270.97983 47890.614 47890.614 -214.02699 -214.02699 38000 -13876.567 -13876.567 -14018.572 -14018.572 274.71921 274.71921 47861.495 47861.495 515.50315 515.50315 Loop time of 180.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.073 hours/ns, 5.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.33 | 179.33 | 179.33 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.08 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.68144 | 0.68144 | 0.68144 | 0.0 | 0.38 Other | | 0.09843 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248288.0 ave 248288 max 248288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248288 Ave neighs/atom = 62.072000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893018577424, Press = 0.661407329578219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13876.567 -13876.567 -14018.572 -14018.572 274.71921 274.71921 47861.495 47861.495 515.50315 515.50315 39000 -13875.256 -13875.256 -14017.992 -14017.992 276.13101 276.13101 47905.909 47905.909 -780.73566 -780.73566 Loop time of 180.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.479 ns/day, 50.060 hours/ns, 5.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.29 | 179.29 | 179.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14713 | 0.14713 | 0.14713 | 0.0 | 0.08 Output | 0.00017594 | 0.00017594 | 0.00017594 | 0.0 | 0.00 Modify | 0.68133 | 0.68133 | 0.68133 | 0.0 | 0.38 Other | | 0.0985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248668.0 ave 248668 max 248668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248668 Ave neighs/atom = 62.167000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953157594966, Press = 1.016615097438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13875.256 -13875.256 -14017.992 -14017.992 276.13101 276.13101 47905.909 47905.909 -780.73566 -780.73566 40000 -13880.134 -13880.134 -14019.542 -14019.542 269.69368 269.69368 47841.444 47841.444 887.90907 887.90907 Loop time of 182.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.472 ns/day, 50.811 hours/ns, 5.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.98 | 181.98 | 181.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.08 Output | 0.00018522 | 0.00018522 | 0.00018522 | 0.0 | 0.00 Modify | 0.69672 | 0.69672 | 0.69672 | 0.0 | 0.38 Other | | 0.09871 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248222.0 ave 248222 max 248222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248222 Ave neighs/atom = 62.055500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96848914182, Press = 1.88681007969217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13880.134 -13880.134 -14019.542 -14019.542 269.69368 269.69368 47841.444 47841.444 887.90907 887.90907 41000 -13875.934 -13875.934 -14019.637 -14019.637 278.00249 278.00249 47805.951 47805.951 1895.3814 1895.3814 Loop time of 180.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.201 hours/ns, 5.533 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 | 179.79 | 179.79 | 179.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14691 | 0.14691 | 0.14691 | 0.0 | 0.08 Output | 0.00048985 | 0.00048985 | 0.00048985 | 0.0 | 0.00 Modify | 0.6845 | 0.6845 | 0.6845 | 0.0 | 0.38 Other | | 0.09854 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248806.0 ave 248806 max 248806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248806 Ave neighs/atom = 62.201500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01710857144, Press = -0.486839829524457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13875.934 -13875.934 -14019.637 -14019.637 278.00249 278.00249 47805.951 47805.951 1895.3814 1895.3814 42000 -13879.611 -13879.611 -14019.74 -14019.74 271.08888 271.08888 47951.854 47951.854 -2391.0177 -2391.0177 Loop time of 182.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.561 hours/ns, 5.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.08 | 181.08 | 181.08 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 0.08 Output | 0.00017852 | 0.00017852 | 0.00017852 | 0.0 | 0.00 Modify | 0.69488 | 0.69488 | 0.69488 | 0.0 | 0.38 Other | | 0.09873 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249672.0 ave 249672 max 249672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249672 Ave neighs/atom = 62.418000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043446658203, Press = -0.334317145497638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13879.611 -13879.611 -14019.74 -14019.74 271.08888 271.08888 47951.854 47951.854 -2391.0177 -2391.0177 43000 -13871.898 -13871.898 -14014.653 -14014.653 276.16873 276.16873 47917.282 47917.282 -662.88499 -662.88499 Loop time of 181.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.436 hours/ns, 5.507 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 | 180.63 | 180.63 | 180.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.08 Output | 0.00017425 | 0.00017425 | 0.00017425 | 0.0 | 0.00 Modify | 0.69434 | 0.69434 | 0.69434 | 0.0 | 0.38 Other | | 0.09889 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247438.0 ave 247438 max 247438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247438 Ave neighs/atom = 61.859500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.075579409666, Press = 1.6815323781324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13871.898 -13871.898 -14014.653 -14014.653 276.16873 276.16873 47917.282 47917.282 -662.88499 -662.88499 44000 -13878.787 -13878.787 -14019.048 -14019.048 271.34456 271.34456 47843.136 47843.136 860.29401 860.29401 Loop time of 180.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.201 hours/ns, 5.533 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 | 179.79 | 179.79 | 179.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.08 Output | 0.00017459 | 0.00017459 | 0.00017459 | 0.0 | 0.00 Modify | 0.68534 | 0.68534 | 0.68534 | 0.0 | 0.38 Other | | 0.09902 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248104.0 ave 248104 max 248104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248104 Ave neighs/atom = 62.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109748139707, Press = 1.08556340030266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13878.787 -13878.787 -14019.048 -14019.048 271.34456 271.34456 47843.136 47843.136 860.29401 860.29401 45000 -13875.186 -13875.186 -14017.082 -14017.082 274.50704 274.50704 47901.451 47901.451 -474.45783 -474.45783 Loop time of 182.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.623 hours/ns, 5.487 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 | 181.3 | 181.3 | 181.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.08 Output | 0.00017623 | 0.00017623 | 0.00017623 | 0.0 | 0.00 Modify | 0.69163 | 0.69163 | 0.69163 | 0.0 | 0.38 Other | | 0.09917 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248852.0 ave 248852 max 248852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248852 Ave neighs/atom = 62.213000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10335660317, Press = 0.449720027602211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13875.186 -13875.186 -14017.082 -14017.082 274.50704 274.50704 47901.451 47901.451 -474.45783 -474.45783 46000 -13878.642 -13878.642 -14021.381 -14021.381 276.1395 276.1395 47893.885 47893.885 -757.16034 -757.16034 Loop time of 181.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.486 hours/ns, 5.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.82 | 180.82 | 180.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.08 Output | 0.00017689 | 0.00017689 | 0.00017689 | 0.0 | 0.00 Modify | 0.687 | 0.687 | 0.687 | 0.0 | 0.38 Other | | 0.09857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248108.0 ave 248108 max 248108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248108 Ave neighs/atom = 62.027000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.115788904846, Press = 1.24558722506468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13878.642 -13878.642 -14021.381 -14021.381 276.1395 276.1395 47893.885 47893.885 -757.16034 -757.16034 47000 -13872.965 -13872.965 -14015.617 -14015.617 275.97004 275.97004 47823.442 47823.442 1928.952 1928.952 Loop time of 181.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.312 hours/ns, 5.521 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 | 180.19 | 180.19 | 180.19 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.08 Output | 0.00017808 | 0.00017808 | 0.00017808 | 0.0 | 0.00 Modify | 0.689 | 0.689 | 0.689 | 0.0 | 0.38 Other | | 0.09838 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248164.0 ave 248164 max 248164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248164 Ave neighs/atom = 62.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118247764919, Press = 1.19196371955691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13872.965 -13872.965 -14015.617 -14015.617 275.97004 275.97004 47823.442 47823.442 1928.952 1928.952 48000 -13876.216 -13876.216 -14017.029 -14017.029 272.41086 272.41086 47892.407 47892.407 -291.50323 -291.50323 Loop time of 182.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.575 hours/ns, 5.492 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 | 181.13 | 181.13 | 181.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.08 Output | 0.00023119 | 0.00023119 | 0.00023119 | 0.0 | 0.00 Modify | 0.6933 | 0.6933 | 0.6933 | 0.0 | 0.38 Other | | 0.09941 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249576.0 ave 249576 max 249576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249576 Ave neighs/atom = 62.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108101325184, Press = -0.370311018806216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13876.216 -13876.216 -14017.029 -14017.029 272.41086 272.41086 47892.407 47892.407 -291.50323 -291.50323 49000 -13882.525 -13882.525 -14021.044 -14021.044 267.97487 267.97487 47901.33 47901.33 -1006.4709 -1006.4709 Loop time of 181.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.477 ns/day, 50.323 hours/ns, 5.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.23 | 180.23 | 180.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.08 Output | 0.00018014 | 0.00018014 | 0.00018014 | 0.0 | 0.00 Modify | 0.687 | 0.687 | 0.687 | 0.0 | 0.38 Other | | 0.09904 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248010.0 ave 248010 max 248010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248010 Ave neighs/atom = 62.002500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.096273235117, Press = 1.37707713431944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13882.525 -13882.525 -14021.044 -14021.044 267.97487 267.97487 47901.33 47901.33 -1006.4709 -1006.4709 50000 -13876.02 -13876.02 -14017.004 -14017.004 272.7423 272.7423 47832.636 47832.636 1398.0189 1398.0189 Loop time of 182.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.602 hours/ns, 5.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.23 | 181.23 | 181.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.08 Output | 0.00017956 | 0.00017956 | 0.00017956 | 0.0 | 0.00 Modify | 0.69239 | 0.69239 | 0.69239 | 0.0 | 0.38 Other | | 0.09775 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248002.0 ave 248002 max 248002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248002 Ave neighs/atom = 62.000500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063691946254, Press = 0.895456562736634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13876.02 -13876.02 -14017.004 -14017.004 272.7423 272.7423 47832.636 47832.636 1398.0189 1398.0189 51000 -13878.737 -13878.737 -14018.735 -14018.735 270.83486 270.83486 47870.99 47870.99 107.77419 107.77419 Loop time of 183.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.912 hours/ns, 5.456 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 | 182.34 | 182.34 | 182.34 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.08 Output | 0.00017811 | 0.00017811 | 0.00017811 | 0.0 | 0.00 Modify | 0.69563 | 0.69563 | 0.69563 | 0.0 | 0.38 Other | | 0.09886 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249260.0 ave 249260 max 249260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249260 Ave neighs/atom = 62.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052626796386, Press = 0.609077120686989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13878.737 -13878.737 -14018.735 -14018.735 270.83486 270.83486 47870.99 47870.99 107.77419 107.77419 52000 -13875.716 -13875.716 -14017.995 -14017.995 275.24836 275.24836 47888.023 47888.023 -261.25893 -261.25893 Loop time of 182.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.572 hours/ns, 5.493 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 | 181.12 | 181.12 | 181.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.08 Output | 0.00017681 | 0.00017681 | 0.00017681 | 0.0 | 0.00 Modify | 0.68935 | 0.68935 | 0.68935 | 0.0 | 0.38 Other | | 0.0984 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248486.0 ave 248486 max 248486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248486 Ave neighs/atom = 62.121500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.070318181722, Press = 0.494361741151561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13875.716 -13875.716 -14017.995 -14017.995 275.24836 275.24836 47888.023 47888.023 -261.25893 -261.25893 53000 -13881.187 -13881.187 -14020.922 -14020.922 270.3261 270.3261 47887.155 47887.155 -702.00864 -702.00864 Loop time of 179.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.482 ns/day, 49.819 hours/ns, 5.576 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 | 178.42 | 178.42 | 178.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.08 Output | 0.00017781 | 0.00017781 | 0.00017781 | 0.0 | 0.00 Modify | 0.68048 | 0.68048 | 0.68048 | 0.0 | 0.38 Other | | 0.0981 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248402.0 ave 248402 max 248402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248402 Ave neighs/atom = 62.100500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.073709814304, Press = 0.633320237987234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13881.187 -13881.187 -14020.922 -14020.922 270.3261 270.3261 47887.155 47887.155 -702.00864 -702.00864 54000 -13874.677 -13874.677 -14017.298 -14017.298 275.90975 275.90975 47873.992 47873.992 231.61297 231.61297 Loop time of 182.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.472 ns/day, 50.806 hours/ns, 5.467 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 | 181.95 | 181.95 | 181.95 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.08 Output | 0.00022647 | 0.00022647 | 0.00022647 | 0.0 | 0.00 Modify | 0.69736 | 0.69736 | 0.69736 | 0.0 | 0.38 Other | | 0.0991 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248438.0 ave 248438 max 248438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248438 Ave neighs/atom = 62.109500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.054407491433, Press = 1.26580047502367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13874.677 -13874.677 -14017.298 -14017.298 275.90975 275.90975 47873.992 47873.992 231.61297 231.61297 55000 -13881.403 -13881.403 -14022.29 -14022.29 272.55466 272.55466 47846.72 47846.72 425.17133 425.17133 Loop time of 181.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.397 hours/ns, 5.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.49 | 180.49 | 180.49 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.08 Output | 0.00018083 | 0.00018083 | 0.00018083 | 0.0 | 0.00 Modify | 0.69028 | 0.69028 | 0.69028 | 0.0 | 0.38 Other | | 0.098 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248652.0 ave 248652 max 248652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248652 Ave neighs/atom = 62.163000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031690142656, Press = 0.29983796917982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13881.403 -13881.403 -14022.29 -14022.29 272.55466 272.55466 47846.72 47846.72 425.17133 425.17133 56000 -13877.528 -13877.528 -14017.799 -14017.799 271.36281 271.36281 47911.676 47911.676 -1000.9062 -1000.9062 Loop time of 181.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.540 hours/ns, 5.496 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 | 181 | 181 | 181 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.08 Output | 0.0001758 | 0.0001758 | 0.0001758 | 0.0 | 0.00 Modify | 0.69286 | 0.69286 | 0.69286 | 0.0 | 0.38 Other | | 0.09919 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248756.0 ave 248756 max 248756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248756 Ave neighs/atom = 62.189000 Neighbor list builds = 0 Dangerous builds = 0 47875.4774012234 LAMMPS calculation completed