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 = 2.8809780 2.8809780 2.8809780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23912.2170404509 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_115454747503_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8134.5883 -8134.5883 -8200 -8200 253.15 253.15 23912.217 23912.217 2921.8042 2921.8042 1000 -8067.3727 -8067.3727 -8132.8821 -8132.8821 253.52832 253.52832 24084.253 24084.253 3378.7616 3378.7616 Loop time of 157.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.684 hours/ns, 6.359 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 | 156.76 | 156.76 | 156.76 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.06 Output | 0.00020101 | 0.00020101 | 0.00020101 | 0.0 | 0.00 Modify | 0.34788 | 0.34788 | 0.34788 | 0.0 | 0.22 Other | | 0.05963 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8067.3727 -8067.3727 -8132.8821 -8132.8821 253.52832 253.52832 24084.253 24084.253 3378.7616 3378.7616 2000 -8066.2642 -8066.2642 -8132.8578 -8132.8578 257.72427 257.72427 24108.423 24108.423 1400.3185 1400.3185 Loop time of 156.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.362 hours/ns, 6.406 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 | 155.59 | 155.59 | 155.59 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098272 | 0.098272 | 0.098272 | 0.0 | 0.06 Output | 0.00019258 | 0.00019258 | 0.00019258 | 0.0 | 0.00 Modify | 0.35051 | 0.35051 | 0.35051 | 0.0 | 0.22 Other | | 0.06009 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209794.0 ave 209794 max 209794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209794 Ave neighs/atom = 104.89700 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8066.2642 -8066.2642 -8132.8578 -8132.8578 257.72427 257.72427 24108.423 24108.423 1400.3185 1400.3185 3000 -8069.2541 -8069.2541 -8130.7811 -8130.7811 238.11595 238.11595 24109.289 24109.289 1120.7114 1120.7114 Loop time of 156.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.400 hours/ns, 6.400 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 | 155.73 | 155.73 | 155.73 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098976 | 0.098976 | 0.098976 | 0.0 | 0.06 Output | 0.00018985 | 0.00018985 | 0.00018985 | 0.0 | 0.00 Modify | 0.34947 | 0.34947 | 0.34947 | 0.0 | 0.22 Other | | 0.06037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209432.0 ave 209432 max 209432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209432 Ave neighs/atom = 104.71600 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8069.2541 -8069.2541 -8130.7811 -8130.7811 238.11595 238.11595 24109.289 24109.289 1120.7114 1120.7114 4000 -8065.397 -8065.397 -8134.1992 -8134.1992 266.2719 266.2719 24116.548 24116.548 612.18948 612.18948 Loop time of 158.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.097 hours/ns, 6.299 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 | 158.23 | 158.23 | 158.23 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 0.06 Output | 0.00018917 | 0.00018917 | 0.00018917 | 0.0 | 0.00 Modify | 0.3595 | 0.3595 | 0.3595 | 0.0 | 0.23 Other | | 0.06089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209130.0 ave 209130 max 209130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209130 Ave neighs/atom = 104.56500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8065.397 -8065.397 -8134.1992 -8134.1992 266.2719 266.2719 24116.548 24116.548 612.18948 612.18948 5000 -8069.3265 -8069.3265 -8134.6988 -8134.6988 252.99741 252.99741 24107.699 24107.699 990.07035 990.07035 Loop time of 155.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.302 hours/ns, 6.415 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 | 155.37 | 155.37 | 155.37 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099264 | 0.099264 | 0.099264 | 0.0 | 0.06 Output | 0.000152 | 0.000152 | 0.000152 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 0.23 Other | | 0.06 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209376.0 ave 209376 max 209376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209376 Ave neighs/atom = 104.68800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 247.834812003668, Press = -394.758070578651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8069.3265 -8069.3265 -8134.6988 -8134.6988 252.99741 252.99741 24107.699 24107.699 990.07035 990.07035 6000 -8066.372 -8066.372 -8133.542 -8133.542 259.95476 259.95476 24102.169 24102.169 1805.0495 1805.0495 Loop time of 157.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.752 hours/ns, 6.349 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 | 156.97 | 156.97 | 156.97 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10061 | 0.10061 | 0.10061 | 0.0 | 0.06 Output | 0.00015376 | 0.00015376 | 0.00015376 | 0.0 | 0.00 Modify | 0.37085 | 0.37085 | 0.37085 | 0.0 | 0.24 Other | | 0.06091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209454.0 ave 209454 max 209454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209454 Ave neighs/atom = 104.72700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.338331136479, Press = -25.3225643954218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8066.372 -8066.372 -8133.542 -8133.542 259.95476 259.95476 24102.169 24102.169 1805.0495 1805.0495 7000 -8066.866 -8066.866 -8135.6686 -8135.6686 266.27345 266.27345 24085.53 24085.53 2743.1175 2743.1175 Loop time of 156.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.353 hours/ns, 6.407 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 | 155.54 | 155.54 | 155.54 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098894 | 0.098894 | 0.098894 | 0.0 | 0.06 Output | 0.00015725 | 0.00015725 | 0.00015725 | 0.0 | 0.00 Modify | 0.36698 | 0.36698 | 0.36698 | 0.0 | 0.24 Other | | 0.05955 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209618.0 ave 209618 max 209618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209618 Ave neighs/atom = 104.80900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.663858629339, Press = -12.0244432424192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8066.866 -8066.866 -8135.6686 -8135.6686 266.27345 266.27345 24085.53 24085.53 2743.1175 2743.1175 8000 -8068.4392 -8068.4392 -8135.0434 -8135.0434 257.76538 257.76538 24086.31 24086.31 2694.6508 2694.6508 Loop time of 155.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.328 hours/ns, 6.411 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 | 155.46 | 155.46 | 155.46 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098881 | 0.098881 | 0.098881 | 0.0 | 0.06 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.36691 | 0.36691 | 0.36691 | 0.0 | 0.24 Other | | 0.05999 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 210044.0 ave 210044 max 210044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210044 Ave neighs/atom = 105.02200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.236332577871, Press = -10.9305808759779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8068.4392 -8068.4392 -8135.0434 -8135.0434 257.76538 257.76538 24086.31 24086.31 2694.6508 2694.6508 9000 -8066.891 -8066.891 -8131.4145 -8131.4145 249.71248 249.71248 24105.459 24105.459 1737.7051 1737.7051 Loop time of 156.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.511 hours/ns, 6.384 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 | 156.11 | 156.11 | 156.11 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099743 | 0.099743 | 0.099743 | 0.0 | 0.06 Output | 0.00016215 | 0.00016215 | 0.00016215 | 0.0 | 0.00 Modify | 0.36917 | 0.36917 | 0.36917 | 0.0 | 0.24 Other | | 0.06 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 210008.0 ave 210008 max 210008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210008 Ave neighs/atom = 105.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.447866773865, Press = -6.58353421345232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8066.891 -8066.891 -8131.4145 -8131.4145 249.71248 249.71248 24105.459 24105.459 1737.7051 1737.7051 10000 -8068.8352 -8068.8352 -8135.6668 -8135.6668 258.64522 258.64522 24118.506 24118.506 -81.864599 -81.864599 Loop time of 156.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.342 hours/ns, 6.409 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 | 155.51 | 155.51 | 155.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099214 | 0.099214 | 0.099214 | 0.0 | 0.06 Output | 0.00015639 | 0.00015639 | 0.00015639 | 0.0 | 0.00 Modify | 0.36676 | 0.36676 | 0.36676 | 0.0 | 0.24 Other | | 0.05984 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209142.0 ave 209142 max 209142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209142 Ave neighs/atom = 104.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.597996474633, Press = -4.93577695029161 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8068.8352 -8068.8352 -8135.6668 -8135.6668 258.64522 258.64522 24118.506 24118.506 -81.864599 -81.864599 11000 -8065.2532 -8065.2532 -8131.2369 -8131.2369 255.36386 255.36386 24120.665 24120.665 846.15671 846.15671 Loop time of 157.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.832 hours/ns, 6.337 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 | 157.26 | 157.26 | 157.26 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099407 | 0.099407 | 0.099407 | 0.0 | 0.06 Output | 0.00015642 | 0.00015642 | 0.00015642 | 0.0 | 0.00 Modify | 0.37213 | 0.37213 | 0.37213 | 0.0 | 0.24 Other | | 0.0603 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209240.0 ave 209240 max 209240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209240 Ave neighs/atom = 104.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026601781319, Press = -5.49155643568945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8065.2532 -8065.2532 -8131.2369 -8131.2369 255.36386 255.36386 24120.665 24120.665 846.15671 846.15671 12000 -8066.9466 -8066.9466 -8132.8698 -8132.8698 255.12967 255.12967 24112.937 24112.937 977.05805 977.05805 Loop time of 156.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.456 hours/ns, 6.392 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 | 155.91 | 155.91 | 155.91 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.06 Output | 0.00015382 | 0.00015382 | 0.00015382 | 0.0 | 0.00 Modify | 0.37225 | 0.37225 | 0.37225 | 0.0 | 0.24 Other | | 0.06052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208824.0 ave 208824 max 208824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208824 Ave neighs/atom = 104.41200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.008120223404, Press = -4.69923655100586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8066.9466 -8066.9466 -8132.8698 -8132.8698 255.12967 255.12967 24112.937 24112.937 977.05805 977.05805 13000 -8066.5979 -8066.5979 -8133.1287 -8133.1287 257.48083 257.48083 24113.95 24113.95 1039.3301 1039.3301 Loop time of 155.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.073 hours/ns, 6.449 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 | 154.54 | 154.54 | 154.54 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098329 | 0.098329 | 0.098329 | 0.0 | 0.06 Output | 0.00017264 | 0.00017264 | 0.00017264 | 0.0 | 0.00 Modify | 0.36688 | 0.36688 | 0.36688 | 0.0 | 0.24 Other | | 0.05974 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209344.0 ave 209344 max 209344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209344 Ave neighs/atom = 104.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956198994266, Press = -4.22741217595175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8066.5979 -8066.5979 -8133.1287 -8133.1287 257.48083 257.48083 24113.95 24113.95 1039.3301 1039.3301 14000 -8067.5677 -8067.5677 -8133.907 -8133.907 256.74013 256.74013 24097.329 24097.329 2164.8314 2164.8314 Loop time of 156.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.382 hours/ns, 6.403 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 | 155.65 | 155.65 | 155.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099512 | 0.099512 | 0.099512 | 0.0 | 0.06 Output | 0.00015349 | 0.00015349 | 0.00015349 | 0.0 | 0.00 Modify | 0.36964 | 0.36964 | 0.36964 | 0.0 | 0.24 Other | | 0.06052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209348.0 ave 209348 max 209348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209348 Ave neighs/atom = 104.67400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779391297363, Press = -2.23223458639935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8067.5677 -8067.5677 -8133.907 -8133.907 256.74013 256.74013 24097.329 24097.329 2164.8314 2164.8314 15000 -8063.3899 -8063.3899 -8131.5788 -8131.5788 263.898 263.898 24096.967 24096.967 2751.4104 2751.4104 Loop time of 157.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.756 hours/ns, 6.348 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 | 156.99 | 156.99 | 156.99 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099506 | 0.099506 | 0.099506 | 0.0 | 0.06 Output | 0.00041422 | 0.00041422 | 0.00041422 | 0.0 | 0.00 Modify | 0.37392 | 0.37392 | 0.37392 | 0.0 | 0.24 Other | | 0.06066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209422.0 ave 209422 max 209422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209422 Ave neighs/atom = 104.71100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921553546056, Press = -0.195345343880037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8063.3899 -8063.3899 -8131.5788 -8131.5788 263.898 263.898 24096.967 24096.967 2751.4104 2751.4104 16000 -8067.0421 -8067.0421 -8133.736 -8133.736 258.11204 258.11204 24104.144 24104.144 1619.9012 1619.9012 Loop time of 156.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.486 hours/ns, 6.388 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 | 156.02 | 156.02 | 156.02 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099248 | 0.099248 | 0.099248 | 0.0 | 0.06 Output | 0.00019545 | 0.00019545 | 0.00019545 | 0.0 | 0.00 Modify | 0.37336 | 0.37336 | 0.37336 | 0.0 | 0.24 Other | | 0.06063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209432.0 ave 209432 max 209432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209432 Ave neighs/atom = 104.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02044934094, Press = -0.896968463327436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8067.0421 -8067.0421 -8133.736 -8133.736 258.11204 258.11204 24104.144 24104.144 1619.9012 1619.9012 17000 -8067.6246 -8067.6246 -8132.9055 -8132.9055 252.64361 252.64361 24108.508 24108.508 1243.7541 1243.7541 Loop time of 157.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.657 hours/ns, 6.363 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 | 156.63 | 156.63 | 156.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.06 Output | 0.00015433 | 0.00015433 | 0.00015433 | 0.0 | 0.00 Modify | 0.37119 | 0.37119 | 0.37119 | 0.0 | 0.24 Other | | 0.06039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209434.0 ave 209434 max 209434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209434 Ave neighs/atom = 104.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066391206483, Press = -0.780711061853579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8067.6246 -8067.6246 -8132.9055 -8132.9055 252.64361 252.64361 24108.508 24108.508 1243.7541 1243.7541 18000 -8068.744 -8068.744 -8134.7203 -8134.7203 255.3351 255.3351 24097.044 24097.044 1832.5091 1832.5091 Loop time of 156.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.392 hours/ns, 6.402 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 | 155.68 | 155.68 | 155.68 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098415 | 0.098415 | 0.098415 | 0.0 | 0.06 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.36793 | 0.36793 | 0.36793 | 0.0 | 0.24 Other | | 0.06002 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209412.0 ave 209412 max 209412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209412 Ave neighs/atom = 104.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156839182774, Press = -0.733265380225339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8068.744 -8068.744 -8134.7203 -8134.7203 255.3351 255.3351 24097.044 24097.044 1832.5091 1832.5091 19000 -8066.557 -8066.557 -8132.9283 -8132.9283 256.86374 256.86374 24105.733 24105.733 1699.7362 1699.7362 Loop time of 156.434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.454 hours/ns, 6.392 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 | 155.91 | 155.91 | 155.91 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09908 | 0.09908 | 0.09908 | 0.0 | 0.06 Output | 0.00015666 | 0.00015666 | 0.00015666 | 0.0 | 0.00 Modify | 0.3685 | 0.3685 | 0.3685 | 0.0 | 0.24 Other | | 0.06022 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209588.0 ave 209588 max 209588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209588 Ave neighs/atom = 104.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.256738061567, Press = 1.16498623903938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8066.557 -8066.557 -8132.9283 -8132.9283 256.86374 256.86374 24105.733 24105.733 1699.7362 1699.7362 20000 -8070.95 -8070.95 -8136.2247 -8136.2247 252.62019 252.62019 24102.749 24102.749 1038.1733 1038.1733 Loop time of 156.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.524 hours/ns, 6.382 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 | 156.16 | 156.16 | 156.16 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098633 | 0.098633 | 0.098633 | 0.0 | 0.06 Output | 0.00019155 | 0.00019155 | 0.00019155 | 0.0 | 0.00 Modify | 0.37008 | 0.37008 | 0.37008 | 0.0 | 0.24 Other | | 0.06067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209426.0 ave 209426 max 209426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209426 Ave neighs/atom = 104.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152296025879, Press = 2.61781141754734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8070.95 -8070.95 -8136.2247 -8136.2247 252.62019 252.62019 24102.749 24102.749 1038.1733 1038.1733 21000 -8067.9203 -8067.9203 -8135.5671 -8135.5671 261.80006 261.80006 24114.053 24114.053 406.18015 406.18015 Loop time of 155.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.114 hours/ns, 6.443 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 | 154.69 | 154.69 | 154.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099116 | 0.099116 | 0.099116 | 0.0 | 0.06 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.36515 | 0.36515 | 0.36515 | 0.0 | 0.24 Other | | 0.05959 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209586.0 ave 209586 max 209586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209586 Ave neighs/atom = 104.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083578385764, Press = 2.74413628929256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8067.9203 -8067.9203 -8135.5671 -8135.5671 261.80006 261.80006 24114.053 24114.053 406.18015 406.18015 22000 -8066.9428 -8066.9428 -8133.0873 -8133.0873 255.98605 255.98605 24119.421 24119.421 438.03044 438.03044 Loop time of 155.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.113 hours/ns, 6.443 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 | 154.69 | 154.69 | 154.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097861 | 0.097861 | 0.097861 | 0.0 | 0.06 Output | 0.00015499 | 0.00015499 | 0.00015499 | 0.0 | 0.00 Modify | 0.3644 | 0.3644 | 0.3644 | 0.0 | 0.23 Other | | 0.05975 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209282.0 ave 209282 max 209282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209282 Ave neighs/atom = 104.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.031142031947, Press = 0.464264742694407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8066.9428 -8066.9428 -8133.0873 -8133.0873 255.98605 255.98605 24119.421 24119.421 438.03044 438.03044 23000 -8068.5611 -8068.5611 -8133.0677 -8133.0677 249.64729 249.64729 24121.267 24121.267 336.56417 336.56417 Loop time of 156.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.471 hours/ns, 6.390 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 | 155.97 | 155.97 | 155.97 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099241 | 0.099241 | 0.099241 | 0.0 | 0.06 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.36873 | 0.36873 | 0.36873 | 0.0 | 0.24 Other | | 0.05973 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 209220.0 ave 209220 max 209220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209220 Ave neighs/atom = 104.61000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.041861738228, Press = -0.378403139021122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8068.5611 -8068.5611 -8133.0677 -8133.0677 249.64729 249.64729 24121.267 24121.267 336.56417 336.56417 24000 -8065.7577 -8065.7577 -8132.2111 -8132.2111 257.18132 257.18132 24122.2 24122.2 510.17006 510.17006 Loop time of 156.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.471 hours/ns, 6.390 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 | 155.97 | 155.97 | 155.97 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098557 | 0.098557 | 0.098557 | 0.0 | 0.06 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.37034 | 0.37034 | 0.37034 | 0.0 | 0.24 Other | | 0.06015 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 208980.0 ave 208980 max 208980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208980 Ave neighs/atom = 104.49000 Neighbor list builds = 0 Dangerous builds = 0 24125.0368946093 LAMMPS calculation completed