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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5171943885 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_321233176498_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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.4205 -8509.4205 -8580 -8580 273.15 273.15 23483.517 23483.517 3210.2079 3210.2079 1000 -8435.9444 -8435.9444 -8503.654 -8503.654 262.04313 262.04313 23730.161 23730.161 -1534.9751 -1534.9751 Loop time of 144.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.230 hours/ns, 6.905 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 | 144.3 | 144.3 | 144.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.07 Output | 0.00023576 | 0.00023576 | 0.00023576 | 0.0 | 0.00 Modify | 0.36376 | 0.36376 | 0.36376 | 0.0 | 0.25 Other | | 0.06126 | | | 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8435.9444 -8435.9444 -8503.654 -8503.654 262.04313 262.04313 23730.161 23730.161 -1534.9751 -1534.9751 2000 -8436.055 -8436.055 -8505.408 -8505.408 268.40347 268.40347 23708.258 23708.258 -187.15584 -187.15584 Loop time of 150.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.714 hours/ns, 6.659 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 | 149.66 | 149.66 | 149.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097939 | 0.097939 | 0.097939 | 0.0 | 0.07 Output | 0.00019712 | 0.00019712 | 0.00019712 | 0.0 | 0.00 Modify | 0.3532 | 0.3532 | 0.3532 | 0.0 | 0.24 Other | | 0.06094 | | | 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: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.055 -8436.055 -8505.408 -8505.408 268.40347 268.40347 23708.258 23708.258 -187.15584 -187.15584 3000 -8437.4691 -8437.4691 -8505.8669 -8505.8669 264.70669 264.70669 23695.161 23695.161 638.80543 638.80543 Loop time of 150.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.879 hours/ns, 6.633 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 | 150.26 | 150.26 | 150.26 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097457 | 0.097457 | 0.097457 | 0.0 | 0.06 Output | 0.00018562 | 0.00018562 | 0.00018562 | 0.0 | 0.00 Modify | 0.35198 | 0.35198 | 0.35198 | 0.0 | 0.23 Other | | 0.06065 | | | 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: 128076.0 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038000 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.4691 -8437.4691 -8505.8669 -8505.8669 264.70669 264.70669 23695.161 23695.161 638.80543 638.80543 4000 -8434.6534 -8434.6534 -8506.7351 -8506.7351 278.96383 278.96383 23718.104 23718.104 -882.14936 -882.14936 Loop time of 150.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.722 hours/ns, 6.658 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 | 149.69 | 149.69 | 149.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097383 | 0.097383 | 0.097383 | 0.0 | 0.06 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.35191 | 0.35191 | 0.35191 | 0.0 | 0.23 Other | | 0.06085 | | | 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: 128044.0 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022000 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8434.6534 -8434.6534 -8506.7351 -8506.7351 278.96383 278.96383 23718.104 23718.104 -882.14936 -882.14936 5000 -8438.0574 -8438.0574 -8505.8237 -8505.8237 262.26258 262.26258 23687.231 23687.231 1098.7558 1098.7558 Loop time of 150.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.925 hours/ns, 6.626 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 | 150.41 | 150.41 | 150.41 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098057 | 0.098057 | 0.098057 | 0.0 | 0.06 Output | 0.00014343 | 0.00014343 | 0.00014343 | 0.0 | 0.00 Modify | 0.35585 | 0.35585 | 0.35585 | 0.0 | 0.24 Other | | 0.06165 | | | 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: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178301915752, Press = -574.122525695131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8438.0574 -8438.0574 -8505.8237 -8505.8237 262.26258 262.26258 23687.231 23687.231 1098.7558 1098.7558 6000 -8435.4259 -8435.4259 -8506.0617 -8506.0617 273.36774 273.36774 23708.185 23708.185 -208.60747 -208.60747 Loop time of 150.923 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.923 hours/ns, 6.626 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 | 150.39 | 150.39 | 150.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098569 | 0.098569 | 0.098569 | 0.0 | 0.07 Output | 0.00015603 | 0.00015603 | 0.00015603 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 0.25 Other | | 0.06061 | | | 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: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.696524237486, Press = 3.55309090461231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.4259 -8435.4259 -8506.0617 -8506.0617 273.36774 273.36774 23708.185 23708.185 -208.60747 -208.60747 7000 -8435.1473 -8435.1473 -8502.9972 -8502.9972 262.5861 262.5861 23742.947 23742.947 -2296.1769 -2296.1769 Loop time of 150.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.728 hours/ns, 6.657 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 | 149.69 | 149.69 | 149.69 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097521 | 0.097521 | 0.097521 | 0.0 | 0.06 Output | 0.00015713 | 0.00015713 | 0.00015713 | 0.0 | 0.00 Modify | 0.36894 | 0.36894 | 0.36894 | 0.0 | 0.25 Other | | 0.06059 | | | 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: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869040707683, Press = -22.8267080347591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8435.1473 -8435.1473 -8502.9972 -8502.9972 262.5861 262.5861 23742.947 23742.947 -2296.1769 -2296.1769 8000 -8437.3988 -8437.3988 -8507.5256 -8507.5256 271.39777 271.39777 23671.527 23671.527 2348.4891 2348.4891 Loop time of 151.933 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.204 hours/ns, 6.582 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 | 151.4 | 151.4 | 151.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099142 | 0.099142 | 0.099142 | 0.0 | 0.07 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.37471 | 0.37471 | 0.37471 | 0.0 | 0.25 Other | | 0.06133 | | | 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: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345008177859, Press = -29.3199977739248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8437.3988 -8437.3988 -8507.5256 -8507.5256 271.39777 271.39777 23671.527 23671.527 2348.4891 2348.4891 9000 -8434.6536 -8434.6536 -8505.9521 -8505.9521 275.9328 275.9328 23696.434 23696.434 820.28452 820.28452 Loop time of 149.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.466 hours/ns, 6.699 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 | 148.75 | 148.75 | 148.75 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097133 | 0.097133 | 0.097133 | 0.0 | 0.07 Output | 0.00019397 | 0.00019397 | 0.00019397 | 0.0 | 0.00 Modify | 0.36676 | 0.36676 | 0.36676 | 0.0 | 0.25 Other | | 0.06088 | | | 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: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.154400921131, Press = 5.47174971663539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8434.6536 -8434.6536 -8505.9521 -8505.9521 275.9328 275.9328 23696.434 23696.434 820.28452 820.28452 10000 -8437.9826 -8437.9826 -8507.4274 -8507.4274 268.75868 268.75868 23715.409 23715.409 -959.80651 -959.80651 Loop time of 149.705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.585 hours/ns, 6.680 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 | 149.18 | 149.18 | 149.18 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097347 | 0.097347 | 0.097347 | 0.0 | 0.07 Output | 0.00015371 | 0.00015371 | 0.00015371 | 0.0 | 0.00 Modify | 0.37164 | 0.37164 | 0.37164 | 0.0 | 0.25 Other | | 0.06049 | | | 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: 128062.0 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.748934173261, Press = -8.02765680936525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8437.9826 -8437.9826 -8507.4274 -8507.4274 268.75868 268.75868 23715.409 23715.409 -959.80651 -959.80651 11000 -8436.3151 -8436.3151 -8508.5479 -8508.5479 279.54833 279.54833 23693.7 23693.7 523.09079 523.09079 Loop time of 149.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.557 hours/ns, 6.684 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 | 149.08 | 149.08 | 149.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096877 | 0.096877 | 0.096877 | 0.0 | 0.06 Output | 0.00015284 | 0.00015284 | 0.00015284 | 0.0 | 0.00 Modify | 0.36838 | 0.36838 | 0.36838 | 0.0 | 0.25 Other | | 0.06077 | | | 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: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.698465715209, Press = -8.40781202259669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8436.3151 -8436.3151 -8508.5479 -8508.5479 279.54833 279.54833 23693.7 23693.7 523.09079 523.09079 12000 -8436.9727 -8436.9727 -8507.3707 -8507.3707 272.44735 272.44735 23694.003 23694.003 722.12568 722.12568 Loop time of 149.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.524 hours/ns, 6.690 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 | 148.96 | 148.96 | 148.96 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097361 | 0.097361 | 0.097361 | 0.0 | 0.07 Output | 0.00021323 | 0.00021323 | 0.00021323 | 0.0 | 0.00 Modify | 0.36768 | 0.36768 | 0.36768 | 0.0 | 0.25 Other | | 0.06041 | | | 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: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.448424407266, Press = -0.915053665802082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8436.9727 -8436.9727 -8507.3707 -8507.3707 272.44735 272.44735 23694.003 23694.003 722.12568 722.12568 13000 -8437.3263 -8437.3263 -8506.3496 -8506.3496 267.12732 267.12732 23731.496 23731.496 -1867.9317 -1867.9317 Loop time of 148.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.160 hours/ns, 6.749 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 | 147.66 | 147.66 | 147.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096713 | 0.096713 | 0.096713 | 0.0 | 0.07 Output | 0.00015358 | 0.00015358 | 0.00015358 | 0.0 | 0.00 Modify | 0.36223 | 0.36223 | 0.36223 | 0.0 | 0.24 Other | | 0.06043 | | | 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: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.415957768024, Press = -5.45972077278136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8437.3263 -8437.3263 -8506.3496 -8506.3496 267.12732 267.12732 23731.496 23731.496 -1867.9317 -1867.9317 14000 -8436.2652 -8436.2652 -8507.8676 -8507.8676 277.10891 277.10891 23684.251 23684.251 1289.2057 1289.2057 Loop time of 148.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.221 hours/ns, 6.739 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 | 147.88 | 147.88 | 147.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097374 | 0.097374 | 0.097374 | 0.0 | 0.07 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.36336 | 0.36336 | 0.36336 | 0.0 | 0.24 Other | | 0.06049 | | | 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: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.174070792122, Press = -10.1390285212623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8436.2652 -8436.2652 -8507.8676 -8507.8676 277.10891 277.10891 23684.251 23684.251 1289.2057 1289.2057 15000 -8438.009 -8438.009 -8508.23 -8508.23 271.76268 271.76268 23677.306 23677.306 1624.2375 1624.2375 Loop time of 149.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.401 hours/ns, 6.709 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 | 148.52 | 148.52 | 148.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097545 | 0.097545 | 0.097545 | 0.0 | 0.07 Output | 0.00015077 | 0.00015077 | 0.00015077 | 0.0 | 0.00 Modify | 0.36943 | 0.36943 | 0.36943 | 0.0 | 0.25 Other | | 0.06099 | | | 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: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.236265939538, Press = 4.47340217146876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8438.009 -8438.009 -8508.23 -8508.23 271.76268 271.76268 23677.306 23677.306 1624.2375 1624.2375 16000 -8434.9422 -8434.9422 -8504.582 -8504.582 269.51338 269.51338 23735.678 23735.678 -1810.4106 -1810.4106 Loop time of 149.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.441 hours/ns, 6.703 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 | 148.67 | 148.67 | 148.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097769 | 0.097769 | 0.097769 | 0.0 | 0.07 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.36509 | 0.36509 | 0.36509 | 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: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.390567263639, Press = -1.88248048897593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8434.9422 -8434.9422 -8504.582 -8504.582 269.51338 269.51338 23735.678 23735.678 -1810.4106 -1810.4106 17000 -8435.7511 -8435.7511 -8505.9866 -8505.9866 271.8187 271.8187 23698.226 23698.226 677.22145 677.22145 Loop time of 149.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.573 hours/ns, 6.682 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 | 149.14 | 149.14 | 149.14 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097614 | 0.097614 | 0.097614 | 0.0 | 0.07 Output | 0.00015525 | 0.00015525 | 0.00015525 | 0.0 | 0.00 Modify | 0.36816 | 0.36816 | 0.36816 | 0.0 | 0.25 Other | | 0.06106 | | | 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: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.544342699875, Press = -4.52334773698297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8435.7511 -8435.7511 -8505.9866 -8505.9866 271.8187 271.8187 23698.226 23698.226 677.22145 677.22145 18000 -8436.3843 -8436.3843 -8508.7354 -8508.7354 280.00619 280.00619 23693.943 23693.943 550.5111 550.5111 Loop time of 148.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.244 hours/ns, 6.735 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 | 147.96 | 147.96 | 147.96 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096658 | 0.096658 | 0.096658 | 0.0 | 0.07 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.36419 | 0.36419 | 0.36419 | 0.0 | 0.25 Other | | 0.06032 | | | 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: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808305210405, Press = -2.32250833064283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8436.3843 -8436.3843 -8508.7354 -8508.7354 280.00619 280.00619 23693.943 23693.943 550.5111 550.5111 19000 -8435.2692 -8435.2692 -8506.6969 -8506.6969 276.43231 276.43231 23716.818 23716.818 -822.95281 -822.95281 Loop time of 149.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.648 hours/ns, 6.670 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 | 149.4 | 149.4 | 149.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097891 | 0.097891 | 0.097891 | 0.0 | 0.07 Output | 0.00019131 | 0.00019131 | 0.00019131 | 0.0 | 0.00 Modify | 0.37168 | 0.37168 | 0.37168 | 0.0 | 0.25 Other | | 0.06114 | | | 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: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814026235896, Press = -0.771047229686524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8435.2692 -8435.2692 -8506.6969 -8506.6969 276.43231 276.43231 23716.818 23716.818 -822.95281 -822.95281 20000 -8438.2092 -8438.2092 -8507.446 -8507.446 267.95383 267.95383 23718.974 23718.974 -1369.3719 -1369.3719 Loop time of 149.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.533 hours/ns, 6.688 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 | 148.99 | 148.99 | 148.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09691 | 0.09691 | 0.09691 | 0.0 | 0.06 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.3666 | 0.3666 | 0.3666 | 0.0 | 0.25 Other | | 0.06072 | | | 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: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872096627809, Press = -7.77716610818958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8438.2092 -8438.2092 -8507.446 -8507.446 267.95383 267.95383 23718.974 23718.974 -1369.3719 -1369.3719 21000 -8434.3783 -8434.3783 -8506.7848 -8506.7848 280.22078 280.22078 23657.267 23657.267 3494.3853 3494.3853 Loop time of 148.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.353 hours/ns, 6.717 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 | 148.35 | 148.35 | 148.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096764 | 0.096764 | 0.096764 | 0.0 | 0.06 Output | 0.00015204 | 0.00015204 | 0.00015204 | 0.0 | 0.00 Modify | 0.36593 | 0.36593 | 0.36593 | 0.0 | 0.25 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: 128010.0 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.827497657744, Press = -1.90866789165384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8434.3783 -8434.3783 -8506.7848 -8506.7848 280.22078 280.22078 23657.267 23657.267 3494.3853 3494.3853 22000 -8440.2062 -8440.2062 -8508.7169 -8508.7169 265.14337 265.14337 23712.997 23712.997 -1033.0751 -1033.0751 Loop time of 149.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.437 hours/ns, 6.704 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 | 148.65 | 148.65 | 148.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096778 | 0.096778 | 0.096778 | 0.0 | 0.06 Output | 0.00014909 | 0.00014909 | 0.00014909 | 0.0 | 0.00 Modify | 0.36893 | 0.36893 | 0.36893 | 0.0 | 0.25 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: 4117.00 ave 4117 max 4117 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: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739809395292, Press = 1.24806334921469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8440.2062 -8440.2062 -8508.7169 -8508.7169 265.14337 265.14337 23712.997 23712.997 -1033.0751 -1033.0751 23000 -8435.3964 -8435.3964 -8506.2328 -8506.2328 274.14424 274.14424 23722.418 23722.418 -1094.7035 -1094.7035 Loop time of 149.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.644 hours/ns, 6.670 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 | 149.39 | 149.39 | 149.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098282 | 0.098282 | 0.098282 | 0.0 | 0.07 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.37188 | 0.37188 | 0.37188 | 0.0 | 0.25 Other | | 0.06154 | | | 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: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.678038103201, Press = -4.24326784979288 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8435.3964 -8435.3964 -8506.2328 -8506.2328 274.14424 274.14424 23722.418 23722.418 -1094.7035 -1094.7035 24000 -8438.7087 -8438.7087 -8509.6412 -8509.6412 274.51606 274.51606 23680.456 23680.456 1211.5307 1211.5307 Loop time of 149.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.593 hours/ns, 6.679 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 | 149.2 | 149.2 | 149.2 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09859 | 0.09859 | 0.09859 | 0.0 | 0.07 Output | 0.00015151 | 0.00015151 | 0.00015151 | 0.0 | 0.00 Modify | 0.36984 | 0.36984 | 0.36984 | 0.0 | 0.25 Other | | 0.06098 | | | 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: 128080.0 ave 128080 max 128080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128080 Ave neighs/atom = 64.040000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.591463280415, Press = -1.38006538436008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8438.7087 -8438.7087 -8509.6412 -8509.6412 274.51606 274.51606 23680.456 23680.456 1211.5307 1211.5307 25000 -8435.7047 -8435.7047 -8506.1056 -8506.1056 272.45885 272.45885 23719.789 23719.789 -859.26452 -859.26452 Loop time of 149.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.493 hours/ns, 6.695 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 | 148.84 | 148.84 | 148.84 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097778 | 0.097778 | 0.097778 | 0.0 | 0.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.37159 | 0.37159 | 0.37159 | 0.0 | 0.25 Other | | 0.06103 | | | 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: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.595462826106, Press = 0.431528611562265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8435.7047 -8435.7047 -8506.1056 -8506.1056 272.45885 272.45885 23719.789 23719.789 -859.26452 -859.26452 26000 -8439.4344 -8439.4344 -8507.3485 -8507.3485 262.83481 262.83481 23740.28 23740.28 -2727.4729 -2727.4729 Loop time of 149.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.475 hours/ns, 6.697 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 | 148.79 | 148.79 | 148.79 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097247 | 0.097247 | 0.097247 | 0.0 | 0.07 Output | 0.00019384 | 0.00019384 | 0.00019384 | 0.0 | 0.00 Modify | 0.36633 | 0.36633 | 0.36633 | 0.0 | 0.25 Other | | 0.06104 | | | 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: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.456102866214, Press = -6.29070025221178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8439.4344 -8439.4344 -8507.3485 -8507.3485 262.83481 262.83481 23740.28 23740.28 -2727.4729 -2727.4729 27000 -8434.74 -8434.74 -8506.0897 -8506.0897 276.1305 276.1305 23671.621 23671.621 2566.0877 2566.0877 Loop time of 149.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.599 hours/ns, 6.678 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 | 149.23 | 149.23 | 149.23 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097983 | 0.097983 | 0.097983 | 0.0 | 0.07 Output | 0.00015629 | 0.00015629 | 0.00015629 | 0.0 | 0.00 Modify | 0.36902 | 0.36902 | 0.36902 | 0.0 | 0.25 Other | | 0.06165 | | | 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: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.437853439838, Press = -1.55181476433543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8434.74 -8434.74 -8506.0897 -8506.0897 276.1305 276.1305 23671.621 23671.621 2566.0877 2566.0877 28000 -8433.2562 -8433.2562 -8504.2558 -8504.2558 274.77605 274.77605 23709.441 23709.441 160.91561 160.91561 Loop time of 149.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.435 hours/ns, 6.704 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 | 148.64 | 148.64 | 148.64 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097298 | 0.097298 | 0.097298 | 0.0 | 0.07 Output | 0.00015814 | 0.00015814 | 0.00015814 | 0.0 | 0.00 Modify | 0.36635 | 0.36635 | 0.36635 | 0.0 | 0.25 Other | | 0.06116 | | | 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: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.479162557908, Press = 0.00275559490491611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8433.2562 -8433.2562 -8504.2558 -8504.2558 274.77605 274.77605 23709.441 23709.441 160.91561 160.91561 29000 -8436.4403 -8436.4403 -8505.9696 -8505.9696 269.08548 269.08548 23723.998 23723.998 -1313.3656 -1313.3656 Loop time of 151.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.989 hours/ns, 6.615 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 | 150.63 | 150.63 | 150.63 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09856 | 0.09856 | 0.09856 | 0.0 | 0.07 Output | 0.00015756 | 0.00015756 | 0.00015756 | 0.0 | 0.00 Modify | 0.37405 | 0.37405 | 0.37405 | 0.0 | 0.25 Other | | 0.06162 | | | 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: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.602030522655, Press = -1.791438285078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8436.4403 -8436.4403 -8505.9696 -8505.9696 269.08548 269.08548 23723.998 23723.998 -1313.3656 -1313.3656 30000 -8434.1851 -8434.1851 -8507.5856 -8507.5856 284.06727 284.06727 23680.489 23680.489 1676.7913 1676.7913 Loop time of 148.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.271 hours/ns, 6.731 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 | 148.05 | 148.05 | 148.05 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095922 | 0.095922 | 0.095922 | 0.0 | 0.06 Output | 0.00043295 | 0.00043295 | 0.00043295 | 0.0 | 0.00 Modify | 0.36338 | 0.36338 | 0.36338 | 0.0 | 0.24 Other | | 0.06078 | | | 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.626298285221, Press = -2.574275915868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8434.1851 -8434.1851 -8507.5856 -8507.5856 284.06727 284.06727 23680.489 23680.489 1676.7913 1676.7913 31000 -8438.128 -8438.128 -8508.1511 -8508.1511 270.99678 270.99678 23675.227 23675.227 1950.2431 1950.2431 Loop time of 151.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.039 hours/ns, 6.608 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 | 150.81 | 150.81 | 150.81 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098527 | 0.098527 | 0.098527 | 0.0 | 0.07 Output | 0.00015419 | 0.00015419 | 0.00015419 | 0.0 | 0.00 Modify | 0.37461 | 0.37461 | 0.37461 | 0.0 | 0.25 Other | | 0.06169 | | | 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: 128006.0 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725253030135, Press = 4.7185688903528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8438.128 -8438.128 -8508.1511 -8508.1511 270.99678 270.99678 23675.227 23675.227 1950.2431 1950.2431 32000 -8434.7264 -8434.7264 -8505.9608 -8505.9608 275.6842 275.6842 23747.374 23747.374 -2879.6715 -2879.6715 Loop time of 150.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.696 hours/ns, 6.662 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 | 149.58 | 149.58 | 149.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096753 | 0.096753 | 0.096753 | 0.0 | 0.06 Output | 0.00015462 | 0.00015462 | 0.00015462 | 0.0 | 0.00 Modify | 0.37013 | 0.37013 | 0.37013 | 0.0 | 0.25 Other | | 0.06114 | | | 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: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.762758559872, Press = -1.29988243258796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8434.7264 -8434.7264 -8505.9608 -8505.9608 275.6842 275.6842 23747.374 23747.374 -2879.6715 -2879.6715 33000 -8438.557 -8438.557 -8508.7637 -8508.7637 271.70694 271.70694 23685.834 23685.834 925.49784 925.49784 Loop time of 149.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.612 hours/ns, 6.675 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 | 149.28 | 149.28 | 149.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097831 | 0.097831 | 0.097831 | 0.0 | 0.07 Output | 0.00015365 | 0.00015365 | 0.00015365 | 0.0 | 0.00 Modify | 0.36983 | 0.36983 | 0.36983 | 0.0 | 0.25 Other | | 0.06102 | | | 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: 128008.0 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.71136593512, Press = -1.8807692520033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8438.557 -8438.557 -8508.7637 -8508.7637 271.70694 271.70694 23685.834 23685.834 925.49784 925.49784 34000 -8436.4653 -8436.4653 -8506.7568 -8506.7568 272.0357 272.0357 23690.731 23690.731 974.66366 974.66366 Loop time of 150.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.741 hours/ns, 6.655 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 | 149.74 | 149.74 | 149.74 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097488 | 0.097488 | 0.097488 | 0.0 | 0.06 Output | 0.00015364 | 0.00015364 | 0.00015364 | 0.0 | 0.00 Modify | 0.36928 | 0.36928 | 0.36928 | 0.0 | 0.25 Other | | 0.06094 | | | 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: 128008.0 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.710337737143, Press = 0.394687231968554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8436.4653 -8436.4653 -8506.7568 -8506.7568 272.0357 272.0357 23690.731 23690.731 974.66366 974.66366 35000 -8433.1094 -8433.1094 -8504.7143 -8504.7143 277.1186 277.1186 23750.109 23750.109 -2787.263 -2787.263 Loop time of 149.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.632 hours/ns, 6.672 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 | 149.34 | 149.34 | 149.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097779 | 0.097779 | 0.097779 | 0.0 | 0.07 Output | 0.00016505 | 0.00016505 | 0.00016505 | 0.0 | 0.00 Modify | 0.3703 | 0.3703 | 0.3703 | 0.0 | 0.25 Other | | 0.06112 | | | 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: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.698957607804, Press = -0.82969879355145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8433.1094 -8433.1094 -8504.7143 -8504.7143 277.1186 277.1186 23750.109 23750.109 -2787.263 -2787.263 36000 -8436.4961 -8436.4961 -8508.0923 -8508.0923 277.08468 277.08468 23682.689 23682.689 1399.9785 1399.9785 Loop time of 147.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.053 hours/ns, 6.766 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 | 147.27 | 147.27 | 147.27 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096151 | 0.096151 | 0.096151 | 0.0 | 0.07 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.36213 | 0.36213 | 0.36213 | 0.0 | 0.25 Other | | 0.06081 | | | 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: 128032.0 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746502773817, Press = -3.55698878888713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8436.4961 -8436.4961 -8508.0923 -8508.0923 277.08468 277.08468 23682.689 23682.689 1399.9785 1399.9785 37000 -8433.6597 -8433.6597 -8504.2108 -8504.2108 273.04002 273.04002 23682.792 23682.792 1927.0347 1927.0347 Loop time of 150.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.856 hours/ns, 6.637 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 | 150.15 | 150.15 | 150.15 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098295 | 0.098295 | 0.098295 | 0.0 | 0.07 Output | 0.0001544 | 0.0001544 | 0.0001544 | 0.0 | 0.00 Modify | 0.37188 | 0.37188 | 0.37188 | 0.0 | 0.25 Other | | 0.06145 | | | 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: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789236047748, Press = 1.31467187383607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8433.6597 -8433.6597 -8504.2108 -8504.2108 273.04002 273.04002 23682.792 23682.792 1927.0347 1927.0347 38000 -8436.5251 -8436.5251 -8508.0972 -8508.0972 276.99141 276.99141 23718.096 23718.096 -1146.2495 -1146.2495 Loop time of 150.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.735 hours/ns, 6.656 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 | 149.72 | 149.72 | 149.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097847 | 0.097847 | 0.097847 | 0.0 | 0.07 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.37085 | 0.37085 | 0.37085 | 0.0 | 0.25 Other | | 0.06077 | | | 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: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842076364628, Press = -0.361445694093157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8436.5251 -8436.5251 -8508.0972 -8508.0972 276.99141 276.99141 23718.096 23718.096 -1146.2495 -1146.2495 39000 -8432.8244 -8432.8244 -8505.166 -8505.166 279.96952 279.96952 23695.992 23695.992 891.06915 891.06915 Loop time of 149.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.421 hours/ns, 6.706 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 | 148.59 | 148.59 | 148.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096605 | 0.096605 | 0.096605 | 0.0 | 0.06 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.36557 | 0.36557 | 0.36557 | 0.0 | 0.25 Other | | 0.06114 | | | 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: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913893113937, Press = -1.27090021417118 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8432.8244 -8432.8244 -8505.166 -8505.166 279.96952 279.96952 23695.992 23695.992 891.06915 891.06915 40000 -8437.266 -8437.266 -8507.578 -8507.578 272.11461 272.11461 23695.724 23695.724 638.67153 638.67153 Loop time of 149.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.430 hours/ns, 6.705 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 | 148.62 | 148.62 | 148.62 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098009 | 0.098009 | 0.098009 | 0.0 | 0.07 Output | 0.00016334 | 0.00016334 | 0.00016334 | 0.0 | 0.00 Modify | 0.36572 | 0.36572 | 0.36572 | 0.0 | 0.25 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: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935998997793, Press = 0.943155985993186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8437.266 -8437.266 -8507.578 -8507.578 272.11461 272.11461 23695.724 23695.724 638.67153 638.67153 41000 -8436.2378 -8436.2378 -8507.0078 -8507.0078 273.88691 273.88691 23765.647 23765.647 -4423.2983 -4423.2983 Loop time of 147.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.587 ns/day, 40.890 hours/ns, 6.793 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 | 146.69 | 146.69 | 146.69 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096309 | 0.096309 | 0.096309 | 0.0 | 0.07 Output | 0.0001548 | 0.0001548 | 0.0001548 | 0.0 | 0.00 Modify | 0.3608 | 0.3608 | 0.3608 | 0.0 | 0.25 Other | | 0.06122 | | | 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: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.959178313065, Press = -1.24950743685437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8436.2378 -8436.2378 -8507.0078 -8507.0078 273.88691 273.88691 23765.647 23765.647 -4423.2983 -4423.2983 42000 -8433.5023 -8433.5023 -8506.836 -8506.836 283.80928 283.80928 23681.792 23681.792 1802.8759 1802.8759 Loop time of 147.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.972 hours/ns, 6.780 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 | 146.98 | 146.98 | 146.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096898 | 0.096898 | 0.096898 | 0.0 | 0.07 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.36119 | 0.36119 | 0.36119 | 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: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969513318124, Press = -2.72671323463054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8433.5023 -8433.5023 -8506.836 -8506.836 283.80928 283.80928 23681.792 23681.792 1802.8759 1802.8759 43000 -8436.6681 -8436.6681 -8507.0222 -8507.0222 272.27744 272.27744 23683.835 23683.835 1520.776 1520.776 Loop time of 148.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.160 hours/ns, 6.749 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 | 147.65 | 147.65 | 147.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096757 | 0.096757 | 0.096757 | 0.0 | 0.07 Output | 0.00015522 | 0.00015522 | 0.00015522 | 0.0 | 0.00 Modify | 0.36427 | 0.36427 | 0.36427 | 0.0 | 0.25 Other | | 0.06095 | | | 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: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939859864487, Press = 1.25930709428767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.6681 -8436.6681 -8507.0222 -8507.0222 272.27744 272.27744 23683.835 23683.835 1520.776 1520.776 44000 -8433.8746 -8433.8746 -8505.6411 -8505.6411 277.74359 277.74359 23738.213 23738.213 -2118.1386 -2118.1386 Loop time of 148.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.388 hours/ns, 6.712 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 | 148.47 | 148.47 | 148.47 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096157 | 0.096157 | 0.096157 | 0.0 | 0.06 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.36572 | 0.36572 | 0.36572 | 0.0 | 0.25 Other | | 0.06074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945309782849, Press = -0.141409636500579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8433.8746 -8433.8746 -8505.6411 -8505.6411 277.74359 277.74359 23738.213 23738.213 -2118.1386 -2118.1386 45000 -8434.7615 -8434.7615 -8507.1026 -8507.1026 279.96775 279.96775 23700.067 23700.067 403.21839 403.21839 Loop time of 147.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.071 hours/ns, 6.763 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 | 147.34 | 147.34 | 147.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095933 | 0.095933 | 0.095933 | 0.0 | 0.06 Output | 0.00020093 | 0.00020093 | 0.00020093 | 0.0 | 0.00 Modify | 0.36281 | 0.36281 | 0.36281 | 0.0 | 0.25 Other | | 0.06084 | | | 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: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979132086461, Press = -1.47008833025682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8434.7615 -8434.7615 -8507.1026 -8507.1026 279.96775 279.96775 23700.067 23700.067 403.21839 403.21839 46000 -8436.5156 -8436.5156 -8506.9453 -8506.9453 272.57036 272.57036 23676.791 23676.791 1948.4824 1948.4824 Loop time of 148.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.156 hours/ns, 6.749 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 | 147.64 | 147.64 | 147.64 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097033 | 0.097033 | 0.097033 | 0.0 | 0.07 Output | 0.0001522 | 0.0001522 | 0.0001522 | 0.0 | 0.00 Modify | 0.36188 | 0.36188 | 0.36188 | 0.0 | 0.24 Other | | 0.06096 | | | 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: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989843012234, Press = 1.01809572015755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8436.5156 -8436.5156 -8506.9453 -8506.9453 272.57036 272.57036 23676.791 23676.791 1948.4824 1948.4824 47000 -8435.3661 -8435.3661 -8506.1505 -8506.1505 273.94284 273.94284 23754.164 23754.164 -3423.0666 -3423.0666 Loop time of 148.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.312 hours/ns, 6.724 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 | 148.2 | 148.2 | 148.2 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097585 | 0.097585 | 0.097585 | 0.0 | 0.07 Output | 0.00019749 | 0.00019749 | 0.00019749 | 0.0 | 0.00 Modify | 0.36517 | 0.36517 | 0.36517 | 0.0 | 0.25 Other | | 0.06103 | | | 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: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 23704.5932174504 LAMMPS calculation completed