LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.656265 35.656265 35.656265) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.656265 35.656265 35.656265) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45332.2795258328 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_171585019474_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58661.011 -58661.011 -58964.114 -58964.114 293.15 293.15 45332.28 45332.28 7141.7808 7141.7808 1000 -58329.97 -58329.97 -58642.165 -58642.165 301.94324 301.94324 45581.478 45581.478 -731.6755 -731.6755 Loop time of 94.0129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.919 ns/day, 26.115 hours/ns, 10.637 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.205 | 93.205 | 93.205 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08077 | 0.08077 | 0.08077 | 0.0 | 0.09 Output | 0.0003106 | 0.0003106 | 0.0003106 | 0.0 | 0.00 Modify | 0.63239 | 0.63239 | 0.63239 | 0.0 | 0.67 Other | | 0.09428 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58329.97 -58329.97 -58642.165 -58642.165 301.94324 301.94324 45581.478 45581.478 -731.6755 -731.6755 2000 -58361.048 -58361.048 -58655.098 -58655.098 284.39427 284.39427 45579.471 45579.471 -1691.8955 -1691.8955 Loop time of 95.2729 on 1 procs for 1000 steps with 8000 atoms Performance: 0.907 ns/day, 26.465 hours/ns, 10.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.465 | 94.465 | 94.465 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081028 | 0.081028 | 0.081028 | 0.0 | 0.09 Output | 0.00016389 | 0.00016389 | 0.00016389 | 0.0 | 0.00 Modify | 0.63312 | 0.63312 | 0.63312 | 0.0 | 0.66 Other | | 0.09386 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695322.0 ave 695322 max 695322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695322 Ave neighs/atom = 86.915250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58361.048 -58361.048 -58655.098 -58655.098 284.39427 284.39427 45579.471 45579.471 -1691.8955 -1691.8955 3000 -58348.257 -58348.257 -58649.292 -58649.292 291.15007 291.15007 45550.626 45550.626 1128.1491 1128.1491 Loop time of 95.2506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.907 ns/day, 26.458 hours/ns, 10.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.45 | 94.45 | 94.45 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080373 | 0.080373 | 0.080373 | 0.0 | 0.08 Output | 0.00015376 | 0.00015376 | 0.00015376 | 0.0 | 0.00 Modify | 0.62907 | 0.62907 | 0.62907 | 0.0 | 0.66 Other | | 0.09117 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695064.0 ave 695064 max 695064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695064 Ave neighs/atom = 86.883000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58348.257 -58348.257 -58649.292 -58649.292 291.15007 291.15007 45550.626 45550.626 1128.1491 1128.1491 4000 -58350.773 -58350.773 -58659.003 -58659.003 298.10848 298.10848 45556.879 45556.879 567.85517 567.85517 Loop time of 94.6002 on 1 procs for 1000 steps with 8000 atoms Performance: 0.913 ns/day, 26.278 hours/ns, 10.571 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 | 93.821 | 93.821 | 93.821 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079324 | 0.079324 | 0.079324 | 0.0 | 0.08 Output | 0.00015361 | 0.00015361 | 0.00015361 | 0.0 | 0.00 Modify | 0.61519 | 0.61519 | 0.61519 | 0.0 | 0.65 Other | | 0.08432 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 696184.0 ave 696184 max 696184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696184 Ave neighs/atom = 87.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58350.773 -58350.773 -58659.003 -58659.003 298.10848 298.10848 45556.879 45556.879 567.85517 567.85517 5000 -58355.709 -58355.709 -58652.389 -58652.389 286.93866 286.93866 45584.796 45584.796 -2008.0982 -2008.0982 Loop time of 94.1115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.918 ns/day, 26.142 hours/ns, 10.626 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 | 93.336 | 93.336 | 93.336 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078828 | 0.078828 | 0.078828 | 0.0 | 0.08 Output | 0.00013498 | 0.00013498 | 0.00013498 | 0.0 | 0.00 Modify | 0.61343 | 0.61343 | 0.61343 | 0.0 | 0.65 Other | | 0.08312 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695358.0 ave 695358 max 695358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695358 Ave neighs/atom = 86.919750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.622229646884, Press = 304.021064268617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58355.709 -58355.709 -58652.389 -58652.389 286.93866 286.93866 45584.796 45584.796 -2008.0982 -2008.0982 6000 -58346.087 -58346.087 -58652.832 -58652.832 296.67241 296.67241 45553.4 45553.4 1106.4552 1106.4552 Loop time of 93.5177 on 1 procs for 1000 steps with 8000 atoms Performance: 0.924 ns/day, 25.977 hours/ns, 10.693 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 | 92.726 | 92.726 | 92.726 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079469 | 0.079469 | 0.079469 | 0.0 | 0.08 Output | 0.00013478 | 0.00013478 | 0.00013478 | 0.0 | 0.00 Modify | 0.62753 | 0.62753 | 0.62753 | 0.0 | 0.67 Other | | 0.08439 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695306.0 ave 695306 max 695306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695306 Ave neighs/atom = 86.913250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822860699848, Press = 130.927068647785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58346.087 -58346.087 -58652.832 -58652.832 296.67241 296.67241 45553.4 45553.4 1106.4552 1106.4552 7000 -58357.117 -58357.117 -58665.232 -58665.232 297.99751 297.99751 45523.884 45523.884 3189.6989 3189.6989 Loop time of 94.3088 on 1 procs for 1000 steps with 8000 atoms Performance: 0.916 ns/day, 26.197 hours/ns, 10.603 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 | 93.51 | 93.51 | 93.51 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079588 | 0.079588 | 0.079588 | 0.0 | 0.08 Output | 0.00013383 | 0.00013383 | 0.00013383 | 0.0 | 0.00 Modify | 0.63418 | 0.63418 | 0.63418 | 0.0 | 0.67 Other | | 0.08491 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695598.0 ave 695598 max 695598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695598 Ave neighs/atom = 86.949750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005958604578, Press = -2.9762166947163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58357.117 -58357.117 -58665.232 -58665.232 297.99751 297.99751 45523.884 45523.884 3189.6989 3189.6989 8000 -58347.74 -58347.74 -58648.925 -58648.925 291.29544 291.29544 45579.229 45579.229 -1352.4718 -1352.4718 Loop time of 94.1671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.918 ns/day, 26.158 hours/ns, 10.619 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 | 93.371 | 93.371 | 93.371 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079302 | 0.079302 | 0.079302 | 0.0 | 0.08 Output | 0.00012728 | 0.00012728 | 0.00012728 | 0.0 | 0.00 Modify | 0.63296 | 0.63296 | 0.63296 | 0.0 | 0.67 Other | | 0.08324 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695392.0 ave 695392 max 695392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695392 Ave neighs/atom = 86.924000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111561558125, Press = 3.89461871660195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58347.74 -58347.74 -58648.925 -58648.925 291.29544 291.29544 45579.229 45579.229 -1352.4718 -1352.4718 9000 -58353.297 -58353.297 -58653.199 -58653.199 290.05408 290.05408 45567.309 45567.309 -465.34533 -465.34533 Loop time of 91.076 on 1 procs for 1000 steps with 8000 atoms Performance: 0.949 ns/day, 25.299 hours/ns, 10.980 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 | 90.31 | 90.31 | 90.31 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07742 | 0.07742 | 0.07742 | 0.0 | 0.09 Output | 0.00012694 | 0.00012694 | 0.00012694 | 0.0 | 0.00 Modify | 0.6084 | 0.6084 | 0.6084 | 0.0 | 0.67 Other | | 0.08038 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695462.0 ave 695462 max 695462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695462 Ave neighs/atom = 86.932750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.030362981676, Press = 17.7509220934224 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58353.297 -58353.297 -58653.199 -58653.199 290.05408 290.05408 45567.309 45567.309 -465.34533 -465.34533 10000 -58354.511 -58354.511 -58658.29 -58658.29 293.8041 293.8041 45542.626 45542.626 1867.8425 1867.8425 Loop time of 85.1296 on 1 procs for 1000 steps with 8000 atoms Performance: 1.015 ns/day, 23.647 hours/ns, 11.747 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 | 84.409 | 84.409 | 84.409 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074396 | 0.074396 | 0.074396 | 0.0 | 0.09 Output | 0.00013505 | 0.00013505 | 0.00013505 | 0.0 | 0.00 Modify | 0.57172 | 0.57172 | 0.57172 | 0.0 | 0.67 Other | | 0.07413 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695186.0 ave 695186 max 695186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695186 Ave neighs/atom = 86.898250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.129018203843, Press = 8.74552189178035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58354.511 -58354.511 -58658.29 -58658.29 293.8041 293.8041 45542.626 45542.626 1867.8425 1867.8425 11000 -58347.921 -58347.921 -58653.163 -58653.163 295.21865 295.21865 45572.197 45572.197 -660.521 -660.521 Loop time of 83.8958 on 1 procs for 1000 steps with 8000 atoms Performance: 1.030 ns/day, 23.304 hours/ns, 11.920 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 | 83.183 | 83.183 | 83.183 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07379 | 0.07379 | 0.07379 | 0.0 | 0.09 Output | 0.0001207 | 0.0001207 | 0.0001207 | 0.0 | 0.00 Modify | 0.56508 | 0.56508 | 0.56508 | 0.0 | 0.67 Other | | 0.07339 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695334.0 ave 695334 max 695334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695334 Ave neighs/atom = 86.916750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002367178714, Press = -4.35977235111097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58347.921 -58347.921 -58653.163 -58653.163 295.21865 295.21865 45572.197 45572.197 -660.521 -660.521 12000 -58356.759 -58356.759 -58658.446 -58658.446 291.78059 291.78059 45602.084 45602.084 -3746.9114 -3746.9114 Loop time of 83.984 on 1 procs for 1000 steps with 8000 atoms Performance: 1.029 ns/day, 23.329 hours/ns, 11.907 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 | 83.273 | 83.273 | 83.273 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07365 | 0.07365 | 0.07365 | 0.0 | 0.09 Output | 0.00012631 | 0.00012631 | 0.00012631 | 0.0 | 0.00 Modify | 0.56293 | 0.56293 | 0.56293 | 0.0 | 0.67 Other | | 0.07393 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695298.0 ave 695298 max 695298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695298 Ave neighs/atom = 86.912250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977605057766, Press = 11.6480930870783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58356.759 -58356.759 -58658.446 -58658.446 291.78059 291.78059 45602.084 45602.084 -3746.9114 -3746.9114 13000 -58349.772 -58349.772 -58659.936 -58659.936 299.97964 299.97964 45536.05 45536.05 2423.037 2423.037 Loop time of 84.1022 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.362 hours/ns, 11.890 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 | 83.378 | 83.378 | 83.378 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0742 | 0.0742 | 0.0742 | 0.0 | 0.09 Output | 0.00012653 | 0.00012653 | 0.00012653 | 0.0 | 0.00 Modify | 0.57078 | 0.57078 | 0.57078 | 0.0 | 0.68 Other | | 0.07963 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694604.0 ave 694604 max 694604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694604 Ave neighs/atom = 86.825500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871169634584, Press = 12.9048603003043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58349.772 -58349.772 -58659.936 -58659.936 299.97964 299.97964 45536.05 45536.05 2423.037 2423.037 14000 -58359.647 -58359.647 -58659.554 -58659.554 290.05854 290.05854 45554.968 45554.968 566.95115 566.95115 Loop time of 84.1582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.377 hours/ns, 11.882 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 | 83.435 | 83.435 | 83.435 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074098 | 0.074098 | 0.074098 | 0.0 | 0.09 Output | 0.00023513 | 0.00023513 | 0.00023513 | 0.0 | 0.00 Modify | 0.57004 | 0.57004 | 0.57004 | 0.0 | 0.68 Other | | 0.07858 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695566.0 ave 695566 max 695566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695566 Ave neighs/atom = 86.945750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842407846653, Press = 2.19626674624578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58359.647 -58359.647 -58659.554 -58659.554 290.05854 290.05854 45554.968 45554.968 566.95115 566.95115 15000 -58351.083 -58351.083 -58652.38 -58652.38 291.40271 291.40271 45575.938 45575.938 -1004.3674 -1004.3674 Loop time of 83.7878 on 1 procs for 1000 steps with 8000 atoms Performance: 1.031 ns/day, 23.274 hours/ns, 11.935 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 | 83.07 | 83.07 | 83.07 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074018 | 0.074018 | 0.074018 | 0.0 | 0.09 Output | 0.00014576 | 0.00014576 | 0.00014576 | 0.0 | 0.00 Modify | 0.56815 | 0.56815 | 0.56815 | 0.0 | 0.68 Other | | 0.07588 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695266.0 ave 695266 max 695266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695266 Ave neighs/atom = 86.908250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767190063156, Press = 3.30628637536095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58351.083 -58351.083 -58652.38 -58652.38 291.40271 291.40271 45575.938 45575.938 -1004.3674 -1004.3674 16000 -58354.185 -58354.185 -58655.31 -58655.31 291.23694 291.23694 45559.793 45559.793 223.69508 223.69508 Loop time of 83.7702 on 1 procs for 1000 steps with 8000 atoms Performance: 1.031 ns/day, 23.270 hours/ns, 11.937 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 | 83.051 | 83.051 | 83.051 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07382 | 0.07382 | 0.07382 | 0.0 | 0.09 Output | 0.00012579 | 0.00012579 | 0.00012579 | 0.0 | 0.00 Modify | 0.56852 | 0.56852 | 0.56852 | 0.0 | 0.68 Other | | 0.07683 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695164.0 ave 695164 max 695164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695164 Ave neighs/atom = 86.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787392741567, Press = 7.99260159200759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58354.185 -58354.185 -58655.31 -58655.31 291.23694 291.23694 45559.793 45559.793 223.69508 223.69508 17000 -58347.641 -58347.641 -58652.105 -58652.105 294.46633 294.46633 45528.137 45528.137 3437.6128 3437.6128 Loop time of 83.8654 on 1 procs for 1000 steps with 8000 atoms Performance: 1.030 ns/day, 23.296 hours/ns, 11.924 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 | 83.138 | 83.138 | 83.138 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074577 | 0.074577 | 0.074577 | 0.0 | 0.09 Output | 0.0001263 | 0.0001263 | 0.0001263 | 0.0 | 0.00 Modify | 0.57252 | 0.57252 | 0.57252 | 0.0 | 0.68 Other | | 0.0804 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695250.0 ave 695250 max 695250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695250 Ave neighs/atom = 86.906250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863335950907, Press = 0.785190050483392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58347.641 -58347.641 -58652.105 -58652.105 294.46633 294.46633 45528.137 45528.137 3437.6128 3437.6128 18000 -58352.597 -58352.597 -58652.107 -58652.107 289.6749 289.6749 45595.065 45595.065 -2907.0534 -2907.0534 Loop time of 83.9942 on 1 procs for 1000 steps with 8000 atoms Performance: 1.029 ns/day, 23.332 hours/ns, 11.906 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 | 83.261 | 83.261 | 83.261 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074762 | 0.074762 | 0.074762 | 0.0 | 0.09 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.57527 | 0.57527 | 0.57527 | 0.0 | 0.68 Other | | 0.08245 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695862.0 ave 695862 max 695862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695862 Ave neighs/atom = 86.982750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883001459316, Press = -2.87399330481572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58352.597 -58352.597 -58652.107 -58652.107 289.6749 289.6749 45595.065 45595.065 -2907.0534 -2907.0534 19000 -58347.246 -58347.246 -58652.879 -58652.879 295.59691 295.59691 45582.284 45582.284 -1741.9555 -1741.9555 Loop time of 84.0642 on 1 procs for 1000 steps with 8000 atoms Performance: 1.028 ns/day, 23.351 hours/ns, 11.896 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 | 83.33 | 83.33 | 83.33 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075015 | 0.075015 | 0.075015 | 0.0 | 0.09 Output | 0.00011296 | 0.00011296 | 0.00011296 | 0.0 | 0.00 Modify | 0.57603 | 0.57603 | 0.57603 | 0.0 | 0.69 Other | | 0.08331 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695026.0 ave 695026 max 695026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695026 Ave neighs/atom = 86.878250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89556386229, Press = 6.95924559925659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58347.246 -58347.246 -58652.879 -58652.879 295.59691 295.59691 45582.284 45582.284 -1741.9555 -1741.9555 20000 -58351.393 -58351.393 -58656.01 -58656.01 294.61415 294.61415 45537.175 45537.175 2468.1087 2468.1087 Loop time of 84.0219 on 1 procs for 1000 steps with 8000 atoms Performance: 1.028 ns/day, 23.339 hours/ns, 11.902 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 | 83.293 | 83.293 | 83.293 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074553 | 0.074553 | 0.074553 | 0.0 | 0.09 Output | 0.00014018 | 0.00014018 | 0.00014018 | 0.0 | 0.00 Modify | 0.57341 | 0.57341 | 0.57341 | 0.0 | 0.68 Other | | 0.08057 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695224.0 ave 695224 max 695224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695224 Ave neighs/atom = 86.903000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847508873274, Press = 4.0602068094555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58351.393 -58351.393 -58656.01 -58656.01 294.61415 294.61415 45537.175 45537.175 2468.1087 2468.1087 21000 -58355.073 -58355.073 -58656.103 -58656.103 291.14473 291.14473 45564.266 45564.266 -168.46517 -168.46517 Loop time of 84.1336 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.370 hours/ns, 11.886 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 | 83.397 | 83.397 | 83.397 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074833 | 0.074833 | 0.074833 | 0.0 | 0.09 Output | 0.00014554 | 0.00014554 | 0.00014554 | 0.0 | 0.00 Modify | 0.57688 | 0.57688 | 0.57688 | 0.0 | 0.69 Other | | 0.0846 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695636.0 ave 695636 max 695636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695636 Ave neighs/atom = 86.954500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823029099515, Press = -1.11042756019521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58355.073 -58355.073 -58656.103 -58656.103 291.14473 291.14473 45564.266 45564.266 -168.46517 -168.46517 22000 -58353.666 -58353.666 -58657.818 -58657.818 294.16502 294.16502 45590.857 45590.857 -2602.9051 -2602.9051 Loop time of 84.0334 on 1 procs for 1000 steps with 8000 atoms Performance: 1.028 ns/day, 23.343 hours/ns, 11.900 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 | 83.3 | 83.3 | 83.3 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073565 | 0.073565 | 0.073565 | 0.0 | 0.09 Output | 0.00012986 | 0.00012986 | 0.00012986 | 0.0 | 0.00 Modify | 0.577 | 0.577 | 0.577 | 0.0 | 0.69 Other | | 0.08285 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695218.0 ave 695218 max 695218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695218 Ave neighs/atom = 86.902250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.739591689451, Press = 3.57510273968321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58353.666 -58353.666 -58657.818 -58657.818 294.16502 294.16502 45590.857 45590.857 -2602.9051 -2602.9051 23000 -58353.302 -58353.302 -58657.69 -58657.69 294.393 294.393 45533.935 45533.935 2655.5279 2655.5279 Loop time of 83.8749 on 1 procs for 1000 steps with 8000 atoms Performance: 1.030 ns/day, 23.299 hours/ns, 11.923 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 | 83.142 | 83.142 | 83.142 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072495 | 0.072495 | 0.072495 | 0.0 | 0.09 Output | 0.00013386 | 0.00013386 | 0.00013386 | 0.0 | 0.00 Modify | 0.57716 | 0.57716 | 0.57716 | 0.0 | 0.69 Other | | 0.08328 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694726.0 ave 694726 max 694726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694726 Ave neighs/atom = 86.840750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749673361317, Press = 7.30710178039008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58353.302 -58353.302 -58657.69 -58657.69 294.393 294.393 45533.935 45533.935 2655.5279 2655.5279 24000 -58347.479 -58347.479 -58654.242 -58654.242 296.69024 296.69024 45532.444 45532.444 2892.7468 2892.7468 Loop time of 84.1655 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.379 hours/ns, 11.881 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 | 83.427 | 83.427 | 83.427 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073012 | 0.073012 | 0.073012 | 0.0 | 0.09 Output | 0.00013259 | 0.00013259 | 0.00013259 | 0.0 | 0.00 Modify | 0.58003 | 0.58003 | 0.58003 | 0.0 | 0.69 Other | | 0.08565 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695454.0 ave 695454 max 695454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695454 Ave neighs/atom = 86.931750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715602429496, Press = -2.22253209610843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58347.479 -58347.479 -58654.242 -58654.242 296.69024 296.69024 45532.444 45532.444 2892.7468 2892.7468 25000 -58350.234 -58350.234 -58655.04 -58655.04 294.79735 294.79735 45582.316 45582.316 -1645.7343 -1645.7343 Loop time of 83.8495 on 1 procs for 1000 steps with 8000 atoms Performance: 1.030 ns/day, 23.292 hours/ns, 11.926 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 | 83.124 | 83.124 | 83.124 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073321 | 0.073321 | 0.073321 | 0.0 | 0.09 Output | 0.00013545 | 0.00013545 | 0.00013545 | 0.0 | 0.00 Modify | 0.57192 | 0.57192 | 0.57192 | 0.0 | 0.68 Other | | 0.08037 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695726.0 ave 695726 max 695726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695726 Ave neighs/atom = 86.965750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742973884305, Press = 1.06109190812945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58350.234 -58350.234 -58655.04 -58655.04 294.79735 294.79735 45582.316 45582.316 -1645.7343 -1645.7343 26000 -58353.053 -58353.053 -58658.344 -58658.344 295.26661 295.26661 45566.801 45566.801 -606.28332 -606.28332 Loop time of 83.9907 on 1 procs for 1000 steps with 8000 atoms Performance: 1.029 ns/day, 23.331 hours/ns, 11.906 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 | 83.253 | 83.253 | 83.253 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073909 | 0.073909 | 0.073909 | 0.0 | 0.09 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.57848 | 0.57848 | 0.57848 | 0.0 | 0.69 Other | | 0.08527 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694820.0 ave 694820 max 694820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694820 Ave neighs/atom = 86.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830670605484, Press = 3.66617691054029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58353.053 -58353.053 -58658.344 -58658.344 295.26661 295.26661 45566.801 45566.801 -606.28332 -606.28332 27000 -58344.466 -58344.466 -58649.387 -58649.387 294.90805 294.90805 45545.576 45545.576 1803.2859 1803.2859 Loop time of 84.1744 on 1 procs for 1000 steps with 8000 atoms Performance: 1.026 ns/day, 23.382 hours/ns, 11.880 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 | 83.435 | 83.435 | 83.435 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07412 | 0.07412 | 0.07412 | 0.0 | 0.09 Output | 0.00013706 | 0.00013706 | 0.00013706 | 0.0 | 0.00 Modify | 0.57867 | 0.57867 | 0.57867 | 0.0 | 0.69 Other | | 0.08625 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695204.0 ave 695204 max 695204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695204 Ave neighs/atom = 86.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887113084047, Press = 2.05945739274653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58344.466 -58344.466 -58649.387 -58649.387 294.90805 294.90805 45545.576 45545.576 1803.2859 1803.2859 28000 -58349.334 -58349.334 -58658.143 -58658.143 298.66856 298.66856 45580.369 45580.369 -1614.2929 -1614.2929 Loop time of 84.1003 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.361 hours/ns, 11.891 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 | 83.361 | 83.361 | 83.361 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074134 | 0.074134 | 0.074134 | 0.0 | 0.09 Output | 0.00012511 | 0.00012511 | 0.00012511 | 0.0 | 0.00 Modify | 0.57966 | 0.57966 | 0.57966 | 0.0 | 0.69 Other | | 0.08569 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695820.0 ave 695820 max 695820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695820 Ave neighs/atom = 86.977500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902184183578, Press = -1.94244339299644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58349.334 -58349.334 -58658.143 -58658.143 298.66856 298.66856 45580.369 45580.369 -1614.2929 -1614.2929 29000 -58359.233 -58359.233 -58659.539 -58659.539 290.44459 290.44459 45606.604 45606.604 -4232.2313 -4232.2313 Loop time of 84.0507 on 1 procs for 1000 steps with 8000 atoms Performance: 1.028 ns/day, 23.347 hours/ns, 11.898 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 | 83.313 | 83.313 | 83.313 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074061 | 0.074061 | 0.074061 | 0.0 | 0.09 Output | 0.000132 | 0.000132 | 0.000132 | 0.0 | 0.00 Modify | 0.57846 | 0.57846 | 0.57846 | 0.0 | 0.69 Other | | 0.08525 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694990.0 ave 694990 max 694990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694990 Ave neighs/atom = 86.873750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876476117189, Press = 5.30006446657114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58359.233 -58359.233 -58659.539 -58659.539 290.44459 290.44459 45606.604 45606.604 -4232.2313 -4232.2313 30000 -58351.434 -58351.434 -58653.782 -58653.782 292.42034 292.42034 45540.496 45540.496 2195.1986 2195.1986 Loop time of 84.1222 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.367 hours/ns, 11.887 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 | 83.384 | 83.384 | 83.384 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07356 | 0.07356 | 0.07356 | 0.0 | 0.09 Output | 0.0001419 | 0.0001419 | 0.0001419 | 0.0 | 0.00 Modify | 0.57876 | 0.57876 | 0.57876 | 0.0 | 0.69 Other | | 0.08614 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694764.0 ave 694764 max 694764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694764 Ave neighs/atom = 86.845500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859490258265, Press = 3.39497480006989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58351.434 -58351.434 -58653.782 -58653.782 292.42034 292.42034 45540.496 45540.496 2195.1986 2195.1986 31000 -58347.51 -58347.51 -58652.29 -58652.29 294.77196 294.77196 45561.032 45561.032 332.78316 332.78316 Loop time of 83.7907 on 1 procs for 1000 steps with 8000 atoms Performance: 1.031 ns/day, 23.275 hours/ns, 11.934 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 | 83.062 | 83.062 | 83.062 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073286 | 0.073286 | 0.073286 | 0.0 | 0.09 Output | 0.0001361 | 0.0001361 | 0.0001361 | 0.0 | 0.00 Modify | 0.57226 | 0.57226 | 0.57226 | 0.0 | 0.68 Other | | 0.08278 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695728.0 ave 695728 max 695728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695728 Ave neighs/atom = 86.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826113358502, Press = -0.0867669861469607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58347.51 -58347.51 -58652.29 -58652.29 294.77196 294.77196 45561.032 45561.032 332.78316 332.78316 32000 -58353.445 -58353.445 -58655.724 -58655.724 292.3535 292.3535 45588.672 45588.672 -2475.6627 -2475.6627 Loop time of 82.2357 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.843 hours/ns, 12.160 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 | 81.55 | 81.55 | 81.55 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070502 | 0.070502 | 0.070502 | 0.0 | 0.09 Output | 0.00021215 | 0.00021215 | 0.00021215 | 0.0 | 0.00 Modify | 0.5475 | 0.5475 | 0.5475 | 0.0 | 0.67 Other | | 0.06777 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695340.0 ave 695340 max 695340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695340 Ave neighs/atom = 86.917500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85286463533, Press = 1.72967702612277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58353.445 -58353.445 -58655.724 -58655.724 292.3535 292.3535 45588.672 45588.672 -2475.6627 -2475.6627 33000 -58352.086 -58352.086 -58652.693 -58652.693 290.73659 290.73659 45550.097 45550.097 1262.9036 1262.9036 Loop time of 82.3843 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.885 hours/ns, 12.138 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 | 81.7 | 81.7 | 81.7 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070271 | 0.070271 | 0.070271 | 0.0 | 0.09 Output | 0.00013042 | 0.00013042 | 0.00013042 | 0.0 | 0.00 Modify | 0.54789 | 0.54789 | 0.54789 | 0.0 | 0.67 Other | | 0.06638 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694900.0 ave 694900 max 694900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694900 Ave neighs/atom = 86.862500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911427074937, Press = 4.33794951601657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58352.086 -58352.086 -58652.693 -58652.693 290.73659 290.73659 45550.097 45550.097 1262.9036 1262.9036 34000 -58347.87 -58347.87 -58650.745 -58650.745 292.92986 292.92986 45532.519 45532.519 2950.84 2950.84 Loop time of 82.4377 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.899 hours/ns, 12.130 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 | 81.756 | 81.756 | 81.756 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06959 | 0.06959 | 0.06959 | 0.0 | 0.08 Output | 0.00012479 | 0.00012479 | 0.00012479 | 0.0 | 0.00 Modify | 0.54665 | 0.54665 | 0.54665 | 0.0 | 0.66 Other | | 0.0651 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695614.0 ave 695614 max 695614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695614 Ave neighs/atom = 86.951750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943144932861, Press = -0.149654976477689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58347.87 -58347.87 -58650.745 -58650.745 292.92986 292.92986 45532.519 45532.519 2950.84 2950.84 35000 -58354.647 -58354.647 -58656.864 -58656.864 292.29285 292.29285 45588.989 45588.989 -2530.4024 -2530.4024 Loop time of 82.3955 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.888 hours/ns, 12.137 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 | 81.714 | 81.714 | 81.714 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069472 | 0.069472 | 0.069472 | 0.0 | 0.08 Output | 0.00012496 | 0.00012496 | 0.00012496 | 0.0 | 0.00 Modify | 0.54642 | 0.54642 | 0.54642 | 0.0 | 0.66 Other | | 0.06502 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 696062.0 ave 696062 max 696062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696062 Ave neighs/atom = 87.007750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965460037663, Press = 0.264399308158487 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58354.647 -58354.647 -58656.864 -58656.864 292.29285 292.29285 45588.989 45588.989 -2530.4024 -2530.4024 36000 -58349.502 -58349.502 -58655.887 -58655.887 296.32365 296.32365 45568.402 45568.402 -455.18971 -455.18971 Loop time of 82.2674 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.852 hours/ns, 12.155 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 | 81.586 | 81.586 | 81.586 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069635 | 0.069635 | 0.069635 | 0.0 | 0.08 Output | 0.00012571 | 0.00012571 | 0.00012571 | 0.0 | 0.00 Modify | 0.54659 | 0.54659 | 0.54659 | 0.0 | 0.66 Other | | 0.06502 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694974.0 ave 694974 max 694974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694974 Ave neighs/atom = 86.871750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951125188181, Press = 2.6587831729558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58349.502 -58349.502 -58655.887 -58655.887 296.32365 296.32365 45568.402 45568.402 -455.18971 -455.18971 37000 -58360.929 -58360.929 -58657.569 -58657.569 286.90003 286.90003 45545.741 45545.741 1422.3691 1422.3691 Loop time of 82.3556 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.877 hours/ns, 12.142 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 | 81.675 | 81.675 | 81.675 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069485 | 0.069485 | 0.069485 | 0.0 | 0.08 Output | 0.00012525 | 0.00012525 | 0.00012525 | 0.0 | 0.00 Modify | 0.54602 | 0.54602 | 0.54602 | 0.0 | 0.66 Other | | 0.06498 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694974.0 ave 694974 max 694974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694974 Ave neighs/atom = 86.871750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921146434927, Press = 1.73703140157325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58360.929 -58360.929 -58657.569 -58657.569 286.90003 286.90003 45545.741 45545.741 1422.3691 1422.3691 38000 -58350.589 -58350.589 -58653.46 -58653.46 292.926 292.926 45566.585 45566.585 -286.25765 -286.25765 Loop time of 82.3939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.887 hours/ns, 12.137 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 | 81.713 | 81.713 | 81.713 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069691 | 0.069691 | 0.069691 | 0.0 | 0.08 Output | 0.00012527 | 0.00012527 | 0.00012527 | 0.0 | 0.00 Modify | 0.54588 | 0.54588 | 0.54588 | 0.0 | 0.66 Other | | 0.06478 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695320.0 ave 695320 max 695320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695320 Ave neighs/atom = 86.915000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908570061, Press = 0.420343278086804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58350.589 -58350.589 -58653.46 -58653.46 292.926 292.926 45566.585 45566.585 -286.25765 -286.25765 39000 -58358.715 -58358.715 -58657.16 -58657.16 288.64444 288.64444 45596.784 45596.784 -3235.1736 -3235.1736 Loop time of 82.1784 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.827 hours/ns, 12.169 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 | 81.498 | 81.498 | 81.498 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069281 | 0.069281 | 0.069281 | 0.0 | 0.08 Output | 0.00012563 | 0.00012563 | 0.00012563 | 0.0 | 0.00 Modify | 0.54595 | 0.54595 | 0.54595 | 0.0 | 0.66 Other | | 0.06481 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695202.0 ave 695202 max 695202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695202 Ave neighs/atom = 86.900250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878563605618, Press = 2.64226046207047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58358.715 -58358.715 -58657.16 -58657.16 288.64444 288.64444 45596.784 45596.784 -3235.1736 -3235.1736 40000 -58350.791 -58350.791 -58655.193 -58655.193 294.40693 294.40693 45525.741 45525.741 3465.7578 3465.7578 Loop time of 82.4746 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.910 hours/ns, 12.125 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 | 81.793 | 81.793 | 81.793 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069847 | 0.069847 | 0.069847 | 0.0 | 0.08 Output | 0.00012402 | 0.00012402 | 0.00012402 | 0.0 | 0.00 Modify | 0.54661 | 0.54661 | 0.54661 | 0.0 | 0.66 Other | | 0.06512 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694578.0 ave 694578 max 694578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694578 Ave neighs/atom = 86.822250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876260073567, Press = 3.44147182648635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58350.791 -58350.791 -58655.193 -58655.193 294.40693 294.40693 45525.741 45525.741 3465.7578 3465.7578 41000 -58354.416 -58354.416 -58655.606 -58655.606 291.30002 291.30002 45551.725 45551.725 1039.7737 1039.7737 Loop time of 82.4261 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.896 hours/ns, 12.132 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 | 81.745 | 81.745 | 81.745 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069535 | 0.069535 | 0.069535 | 0.0 | 0.08 Output | 0.00012713 | 0.00012713 | 0.00012713 | 0.0 | 0.00 Modify | 0.54636 | 0.54636 | 0.54636 | 0.0 | 0.66 Other | | 0.06495 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695934.0 ave 695934 max 695934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695934 Ave neighs/atom = 86.991750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864285299413, Press = -0.0398070662192444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58354.416 -58354.416 -58655.606 -58655.606 291.30002 291.30002 45551.725 45551.725 1039.7737 1039.7737 42000 -58358.472 -58358.472 -58658.452 -58658.452 290.12933 290.12933 45577.434 45577.434 -1706.6382 -1706.6382 Loop time of 82.3711 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.881 hours/ns, 12.140 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 | 81.69 | 81.69 | 81.69 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0696 | 0.0696 | 0.0696 | 0.0 | 0.08 Output | 0.00012854 | 0.00012854 | 0.00012854 | 0.0 | 0.00 Modify | 0.54651 | 0.54651 | 0.54651 | 0.0 | 0.66 Other | | 0.06528 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695388.0 ave 695388 max 695388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695388 Ave neighs/atom = 86.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87601272006, Press = 1.10495370660844 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58358.472 -58358.472 -58658.452 -58658.452 290.12933 290.12933 45577.434 45577.434 -1706.6382 -1706.6382 43000 -58349.48 -58349.48 -58653.051 -58653.051 293.60274 293.60274 45560.111 45560.111 449.17536 449.17536 Loop time of 82.3912 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.886 hours/ns, 12.137 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 | 81.71 | 81.71 | 81.71 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069621 | 0.069621 | 0.069621 | 0.0 | 0.08 Output | 0.00012701 | 0.00012701 | 0.00012701 | 0.0 | 0.00 Modify | 0.5461 | 0.5461 | 0.5461 | 0.0 | 0.66 Other | | 0.06498 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694962.0 ave 694962 max 694962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694962 Ave neighs/atom = 86.870250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849992929391, Press = 2.29843705492703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58349.48 -58349.48 -58653.051 -58653.051 293.60274 293.60274 45560.111 45560.111 449.17536 449.17536 44000 -58361.956 -58361.956 -58660.5 -58660.5 288.74136 288.74136 45519.756 45519.756 3577.2958 3577.2958 Loop time of 82.4296 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.897 hours/ns, 12.132 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 | 81.748 | 81.748 | 81.748 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069509 | 0.069509 | 0.069509 | 0.0 | 0.08 Output | 0.00012416 | 0.00012416 | 0.00012416 | 0.0 | 0.00 Modify | 0.54645 | 0.54645 | 0.54645 | 0.0 | 0.66 Other | | 0.06522 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695426.0 ave 695426 max 695426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695426 Ave neighs/atom = 86.928250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834806710172, Press = 0.484245544611085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58361.956 -58361.956 -58660.5 -58660.5 288.74136 288.74136 45519.756 45519.756 3577.2958 3577.2958 45000 -58349.5 -58349.5 -58653.393 -58653.393 293.91376 293.91376 45601.034 45601.034 -3374.8215 -3374.8215 Loop time of 82.2602 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.850 hours/ns, 12.157 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 | 81.579 | 81.579 | 81.579 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069947 | 0.069947 | 0.069947 | 0.0 | 0.09 Output | 0.00012446 | 0.00012446 | 0.00012446 | 0.0 | 0.00 Modify | 0.5466 | 0.5466 | 0.5466 | 0.0 | 0.66 Other | | 0.06499 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695664.0 ave 695664 max 695664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695664 Ave neighs/atom = 86.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828305015244, Press = -1.04761894765143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58349.5 -58349.5 -58653.393 -58653.393 293.91376 293.91376 45601.034 45601.034 -3374.8215 -3374.8215 46000 -58343.983 -58343.983 -58651.451 -58651.451 297.372 297.372 45582.867 45582.867 -1646.5423 -1646.5423 Loop time of 82.383 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.884 hours/ns, 12.138 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 | 81.701 | 81.701 | 81.701 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069637 | 0.069637 | 0.069637 | 0.0 | 0.08 Output | 0.00012524 | 0.00012524 | 0.00012524 | 0.0 | 0.00 Modify | 0.5467 | 0.5467 | 0.5467 | 0.0 | 0.66 Other | | 0.06515 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694754.0 ave 694754 max 694754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694754 Ave neighs/atom = 86.844250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839552607458, Press = 2.40254851765197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58343.983 -58343.983 -58651.451 -58651.451 297.372 297.372 45582.867 45582.867 -1646.5423 -1646.5423 47000 -58352.574 -58352.574 -58652.208 -58652.208 289.79498 289.79498 45544.164 45544.164 1874.6273 1874.6273 Loop time of 82.5142 on 1 procs for 1000 steps with 8000 atoms Performance: 1.047 ns/day, 22.921 hours/ns, 12.119 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 | 81.833 | 81.833 | 81.833 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069486 | 0.069486 | 0.069486 | 0.0 | 0.08 Output | 0.00013001 | 0.00013001 | 0.00013001 | 0.0 | 0.00 Modify | 0.5467 | 0.5467 | 0.5467 | 0.0 | 0.66 Other | | 0.06518 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695060.0 ave 695060 max 695060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695060 Ave neighs/atom = 86.882500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86708810043, Press = 1.70156094544587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58352.574 -58352.574 -58652.208 -58652.208 289.79498 289.79498 45544.164 45544.164 1874.6273 1874.6273 48000 -58349.714 -58349.714 -58651.675 -58651.675 292.04517 292.04517 45561.398 45561.398 345.98902 345.98902 Loop time of 82.2736 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.854 hours/ns, 12.155 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 | 81.592 | 81.592 | 81.592 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069599 | 0.069599 | 0.069599 | 0.0 | 0.08 Output | 0.000124 | 0.000124 | 0.000124 | 0.0 | 0.00 Modify | 0.54659 | 0.54659 | 0.54659 | 0.0 | 0.66 Other | | 0.06514 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695714.0 ave 695714 max 695714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695714 Ave neighs/atom = 86.964250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907424248453, Press = 0.0307259750874441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58349.714 -58349.714 -58651.675 -58651.675 292.04517 292.04517 45561.398 45561.398 345.98902 345.98902 49000 -58346.929 -58346.929 -58648.92 -58648.92 292.07417 292.07417 45607.755 45607.755 -3896.1828 -3896.1828 Loop time of 82.3418 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.873 hours/ns, 12.144 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 | 81.66 | 81.66 | 81.66 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069802 | 0.069802 | 0.069802 | 0.0 | 0.08 Output | 0.00012555 | 0.00012555 | 0.00012555 | 0.0 | 0.00 Modify | 0.54691 | 0.54691 | 0.54691 | 0.0 | 0.66 Other | | 0.06519 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695420.0 ave 695420 max 695420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695420 Ave neighs/atom = 86.927500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917633797266, Press = 1.09130586494526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58346.929 -58346.929 -58648.92 -58648.92 292.07417 292.07417 45607.755 45607.755 -3896.1828 -3896.1828 50000 -58354.847 -58354.847 -58654.341 -58654.341 289.65866 289.65866 45538.051 45538.051 2258.514 2258.514 Loop time of 82.2568 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.849 hours/ns, 12.157 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 | 81.575 | 81.575 | 81.575 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069549 | 0.069549 | 0.069549 | 0.0 | 0.08 Output | 0.00012464 | 0.00012464 | 0.00012464 | 0.0 | 0.00 Modify | 0.54695 | 0.54695 | 0.54695 | 0.0 | 0.66 Other | | 0.06536 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694752.0 ave 694752 max 694752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694752 Ave neighs/atom = 86.844000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907643446408, Press = 4.0966528578946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58354.847 -58354.847 -58654.341 -58654.341 289.65866 289.65866 45538.051 45538.051 2258.514 2258.514 51000 -58352.715 -58352.715 -58657.024 -58657.024 294.31643 294.31643 45538.801 45538.801 2149.514 2149.514 Loop time of 82.3231 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.868 hours/ns, 12.147 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 | 81.644 | 81.644 | 81.644 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069651 | 0.069651 | 0.069651 | 0.0 | 0.08 Output | 0.00012581 | 0.00012581 | 0.00012581 | 0.0 | 0.00 Modify | 0.54409 | 0.54409 | 0.54409 | 0.0 | 0.66 Other | | 0.06496 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695506.0 ave 695506 max 695506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695506 Ave neighs/atom = 86.938250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899479720872, Press = 0.315540491685615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58352.715 -58352.715 -58657.024 -58657.024 294.31643 294.31643 45538.801 45538.801 2149.514 2149.514 52000 -58351.655 -58351.655 -58652.975 -58652.975 291.42611 291.42611 45583.985 45583.985 -1856.7258 -1856.7258 Loop time of 82.2066 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.835 hours/ns, 12.164 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 | 81.527 | 81.527 | 81.527 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06982 | 0.06982 | 0.06982 | 0.0 | 0.08 Output | 0.000127 | 0.000127 | 0.000127 | 0.0 | 0.00 Modify | 0.54459 | 0.54459 | 0.54459 | 0.0 | 0.66 Other | | 0.06516 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695494.0 ave 695494 max 695494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695494 Ave neighs/atom = 86.936750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875817670401, Press = 0.418195239885297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58351.655 -58351.655 -58652.975 -58652.975 291.42611 291.42611 45583.985 45583.985 -1856.7258 -1856.7258 53000 -58354.909 -58354.909 -58658.719 -58658.719 293.83381 293.83381 45569.101 45569.101 -735.40308 -735.40308 Loop time of 82.3737 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.882 hours/ns, 12.140 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 | 81.694 | 81.694 | 81.694 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069583 | 0.069583 | 0.069583 | 0.0 | 0.08 Output | 0.00012448 | 0.00012448 | 0.00012448 | 0.0 | 0.00 Modify | 0.54439 | 0.54439 | 0.54439 | 0.0 | 0.66 Other | | 0.06512 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695160.0 ave 695160 max 695160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695160 Ave neighs/atom = 86.895000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887479116988, Press = 2.15540213027233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58354.909 -58354.909 -58658.719 -58658.719 293.83381 293.83381 45569.101 45569.101 -735.40308 -735.40308 54000 -58350.847 -58350.847 -58654.558 -58654.558 293.73883 293.73883 45531.862 45531.862 2971.9243 2971.9243 Loop time of 82.4597 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.905 hours/ns, 12.127 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 | 81.781 | 81.781 | 81.781 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069608 | 0.069608 | 0.069608 | 0.0 | 0.08 Output | 0.00012453 | 0.00012453 | 0.00012453 | 0.0 | 0.00 Modify | 0.5443 | 0.5443 | 0.5443 | 0.0 | 0.66 Other | | 0.06509 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695186.0 ave 695186 max 695186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695186 Ave neighs/atom = 86.898250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917560340009, Press = 1.22518779368722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58350.847 -58350.847 -58654.558 -58654.558 293.73883 293.73883 45531.862 45531.862 2971.9243 2971.9243 55000 -58354.3 -58354.3 -58656.137 -58656.137 291.92493 291.92493 45579.042 45579.042 -1539.7736 -1539.7736 Loop time of 82.464 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.907 hours/ns, 12.126 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 | 81.785 | 81.785 | 81.785 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069349 | 0.069349 | 0.069349 | 0.0 | 0.08 Output | 0.00013166 | 0.00013166 | 0.00013166 | 0.0 | 0.00 Modify | 0.54438 | 0.54438 | 0.54438 | 0.0 | 0.66 Other | | 0.06504 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695728.0 ave 695728 max 695728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695728 Ave neighs/atom = 86.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935538721505, Press = -1.31662699035342 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58354.3 -58354.3 -58656.137 -58656.137 291.92493 291.92493 45579.042 45579.042 -1539.7736 -1539.7736 56000 -58354.74 -58354.74 -58655.155 -58655.155 290.55026 290.55026 45595.17 45595.17 -2984.5317 -2984.5317 Loop time of 82.397 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.888 hours/ns, 12.136 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 | 81.717 | 81.717 | 81.717 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069889 | 0.069889 | 0.069889 | 0.0 | 0.08 Output | 0.00012792 | 0.00012792 | 0.00012792 | 0.0 | 0.00 Modify | 0.54566 | 0.54566 | 0.54566 | 0.0 | 0.66 Other | | 0.06482 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695182.0 ave 695182 max 695182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695182 Ave neighs/atom = 86.897750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950697442654, Press = 1.96847046450975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58354.74 -58354.74 -58655.155 -58655.155 290.55026 290.55026 45595.17 45595.17 -2984.5317 -2984.5317 57000 -58347.192 -58347.192 -58650.679 -58650.679 293.52211 293.52211 45550.18 45550.18 1542.7487 1542.7487 Loop time of 82.3231 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.868 hours/ns, 12.147 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 | 81.643 | 81.643 | 81.643 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069808 | 0.069808 | 0.069808 | 0.0 | 0.08 Output | 0.00020217 | 0.00020217 | 0.00020217 | 0.0 | 0.00 Modify | 0.54523 | 0.54523 | 0.54523 | 0.0 | 0.66 Other | | 0.06526 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 694868.0 ave 694868 max 694868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694868 Ave neighs/atom = 86.858500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955859835024, Press = 1.71917567817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58347.192 -58347.192 -58650.679 -58650.679 293.52211 293.52211 45550.18 45550.18 1542.7487 1542.7487 58000 -58353.091 -58353.091 -58654.466 -58654.466 291.47871 291.47871 45553.656 45553.656 830.80344 830.80344 Loop time of 82.421 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.895 hours/ns, 12.133 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 | 81.739 | 81.739 | 81.739 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069931 | 0.069931 | 0.069931 | 0.0 | 0.08 Output | 0.0001344 | 0.0001344 | 0.0001344 | 0.0 | 0.00 Modify | 0.54528 | 0.54528 | 0.54528 | 0.0 | 0.66 Other | | 0.06632 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695656.0 ave 695656 max 695656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695656 Ave neighs/atom = 86.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.986190824346, Press = 0.388096627122068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58353.091 -58353.091 -58654.466 -58654.466 291.47871 291.47871 45553.656 45553.656 830.80344 830.80344 59000 -58344.984 -58344.984 -58648.98 -58648.98 294.01327 294.01327 45587.46 45587.46 -1906.2261 -1906.2261 Loop time of 82.2606 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.850 hours/ns, 12.156 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 | 81.58 | 81.58 | 81.58 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069591 | 0.069591 | 0.069591 | 0.0 | 0.08 Output | 0.00011555 | 0.00011555 | 0.00011555 | 0.0 | 0.00 Modify | 0.54431 | 0.54431 | 0.54431 | 0.0 | 0.66 Other | | 0.06673 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695448.0 ave 695448 max 695448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695448 Ave neighs/atom = 86.931000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995515256873, Press = 0.756719875061203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58344.984 -58344.984 -58648.98 -58648.98 294.01327 294.01327 45587.46 45587.46 -1906.2261 -1906.2261 60000 -58353.595 -58353.595 -58652.989 -58652.989 289.5631 289.5631 45556.739 45556.739 614.77876 614.77876 Loop time of 82.2659 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.852 hours/ns, 12.156 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 | 81.584 | 81.584 | 81.584 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070157 | 0.070157 | 0.070157 | 0.0 | 0.09 Output | 0.00020476 | 0.00020476 | 0.00020476 | 0.0 | 0.00 Modify | 0.54533 | 0.54533 | 0.54533 | 0.0 | 0.66 Other | | 0.06651 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695338.0 ave 695338 max 695338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695338 Ave neighs/atom = 86.917250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02032792826, Press = 2.70084114196178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58353.595 -58353.595 -58652.989 -58652.989 289.5631 289.5631 45556.739 45556.739 614.77876 614.77876 61000 -58352.619 -58352.619 -58660.534 -58660.534 297.80408 297.80408 45502.416 45502.416 5412.2565 5412.2565 Loop time of 82.251 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.847 hours/ns, 12.158 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 | 81.569 | 81.569 | 81.569 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070482 | 0.070482 | 0.070482 | 0.0 | 0.09 Output | 0.00012306 | 0.00012306 | 0.00012306 | 0.0 | 0.00 Modify | 0.54481 | 0.54481 | 0.54481 | 0.0 | 0.66 Other | | 0.0661 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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: 695384.0 ave 695384 max 695384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695384 Ave neighs/atom = 86.923000 Neighbor list builds = 0 Dangerous builds = 0 45563.0595257027 LAMMPS calculation completed