LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9620060214 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_700541006254_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.962 43665.962 4212.4193 4212.4193 1000 -17444.252 -17444.252 -17614.792 -17614.792 329.92152 329.92152 44141.496 44141.496 100.79116 100.79116 Loop time of 332.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.249 hours/ns, 3.011 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 | 331.17 | 331.17 | 331.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.04 Output | 0.00024633 | 0.00024633 | 0.00024633 | 0.0 | 0.00 Modify | 0.68123 | 0.68123 | 0.68123 | 0.0 | 0.21 Other | | 0.09784 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17444.252 -17444.252 -17614.792 -17614.792 329.92152 329.92152 44141.496 44141.496 100.79116 100.79116 2000 -17453.894 -17453.894 -17632.079 -17632.079 344.71128 344.71128 44157.033 44157.033 -1742.1524 -1742.1524 Loop time of 357.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.350 hours/ns, 2.796 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 | 356.7 | 356.7 | 356.7 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.04 Output | 0.00023253 | 0.00023253 | 0.00023253 | 0.0 | 0.00 Modify | 0.70881 | 0.70881 | 0.70881 | 0.0 | 0.20 Other | | 0.1006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314638 ave 314638 max 314638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314638 Ave neighs/atom = 78.6595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17453.894 -17453.894 -17632.079 -17632.079 344.71128 344.71128 44157.033 44157.033 -1742.1524 -1742.1524 3000 -17453.588 -17453.588 -17628.829 -17628.829 339.01654 339.01654 44123.429 44123.429 -68.615511 -68.615511 Loop time of 334.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.973 hours/ns, 2.988 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.82 | 333.82 | 333.82 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14347 | 0.14347 | 0.14347 | 0.0 | 0.04 Output | 0.00024609 | 0.00024609 | 0.00024609 | 0.0 | 0.00 Modify | 0.64801 | 0.64801 | 0.64801 | 0.0 | 0.19 Other | | 0.09343 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314440 ave 314440 max 314440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314440 Ave neighs/atom = 78.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.588 -17453.588 -17628.829 -17628.829 339.01654 339.01654 44123.429 44123.429 -68.615511 -68.615511 4000 -17451.01 -17451.01 -17622.251 -17622.251 331.27654 331.27654 44112.661 44112.661 755.32652 755.32652 Loop time of 341.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.744 hours/ns, 2.932 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 | 340.17 | 340.17 | 340.17 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.04 Output | 0.00023575 | 0.00023575 | 0.00023575 | 0.0 | 0.00 Modify | 0.66947 | 0.66947 | 0.66947 | 0.0 | 0.20 Other | | 0.09624 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314408 ave 314408 max 314408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314408 Ave neighs/atom = 78.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17451.01 -17451.01 -17622.251 -17622.251 331.27654 331.27654 44112.661 44112.661 755.32652 755.32652 5000 -17456.046 -17456.046 -17626.584 -17626.584 329.91743 329.91743 44123.225 44123.225 -33.466777 -33.466777 Loop time of 359.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.779 hours/ns, 2.784 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 | 358.23 | 358.23 | 358.23 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.04 Output | 0.0002517 | 0.0002517 | 0.0002517 | 0.0 | 0.00 Modify | 0.7223 | 0.7223 | 0.7223 | 0.0 | 0.20 Other | | 0.1013 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314584 ave 314584 max 314584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314584 Ave neighs/atom = 78.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.438315070764, Press = -430.951646044379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17456.046 -17456.046 -17626.584 -17626.584 329.91743 329.91743 44123.225 44123.225 -33.466777 -33.466777 6000 -17449.861 -17449.861 -17623.866 -17623.866 336.62574 336.62574 44165.308 44165.308 -1455.2134 -1455.2134 Loop time of 379.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.477 hours/ns, 2.634 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.64 | 378.64 | 378.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15971 | 0.15971 | 0.15971 | 0.0 | 0.04 Output | 0.00019855 | 0.00019855 | 0.00019855 | 0.0 | 0.00 Modify | 0.81283 | 0.81283 | 0.81283 | 0.0 | 0.21 Other | | 0.1032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314486 ave 314486 max 314486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314486 Ave neighs/atom = 78.6215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.706774661751, Press = -17.002986365501 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.861 -17449.861 -17623.866 -17623.866 336.62574 336.62574 44165.308 44165.308 -1455.2134 -1455.2134 7000 -17455.495 -17455.495 -17629.907 -17629.907 337.41273 337.41273 44116.513 44116.513 111.42302 111.42302 Loop time of 333.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.514 hours/ns, 3.003 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.14 | 332.14 | 332.14 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.04 Output | 0.00019914 | 0.00019914 | 0.00019914 | 0.0 | 0.00 Modify | 0.67078 | 0.67078 | 0.67078 | 0.0 | 0.20 Other | | 0.09344 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314520 ave 314520 max 314520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314520 Ave neighs/atom = 78.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960509445816, Press = 21.6945372267532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.495 -17455.495 -17629.907 -17629.907 337.41273 337.41273 44116.513 44116.513 111.42302 111.42302 8000 -17452.295 -17452.295 -17626.972 -17626.972 337.925 337.925 44059.458 44059.458 2717.2283 2717.2283 Loop time of 333.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.645 hours/ns, 2.998 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.62 | 332.62 | 332.62 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.04 Output | 0.00020007 | 0.00020007 | 0.00020007 | 0.0 | 0.00 Modify | 0.67203 | 0.67203 | 0.67203 | 0.0 | 0.20 Other | | 0.09328 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314430 ave 314430 max 314430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314430 Ave neighs/atom = 78.6075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864558786763, Press = -6.4190656658184 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17452.295 -17452.295 -17626.972 -17626.972 337.925 337.925 44059.458 44059.458 2717.2283 2717.2283 9000 -17459.039 -17459.039 -17627.731 -17627.731 326.34624 326.34624 44120.892 44120.892 -59.086437 -59.086437 Loop time of 332.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.479 hours/ns, 3.004 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.02 | 332.02 | 332.02 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.04 Output | 0.00019927 | 0.00019927 | 0.00019927 | 0.0 | 0.00 Modify | 0.67151 | 0.67151 | 0.67151 | 0.0 | 0.20 Other | | 0.09338 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314602 ave 314602 max 314602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314602 Ave neighs/atom = 78.6505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.369830325022, Press = -17.6868182446444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.039 -17459.039 -17627.731 -17627.731 326.34624 326.34624 44120.892 44120.892 -59.086437 -59.086437 10000 -17454.306 -17454.306 -17627.407 -17627.407 334.87621 334.87621 44147.971 44147.971 -1062.1691 -1062.1691 Loop time of 333.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.628 hours/ns, 2.999 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.55 | 332.55 | 332.55 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.04 Output | 0.00024388 | 0.00024388 | 0.00024388 | 0.0 | 0.00 Modify | 0.67079 | 0.67079 | 0.67079 | 0.0 | 0.20 Other | | 0.0944 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314426 ave 314426 max 314426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314426 Ave neighs/atom = 78.6065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.463990676494, Press = -3.53136396380676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17454.306 -17454.306 -17627.407 -17627.407 334.87621 334.87621 44147.971 44147.971 -1062.1691 -1062.1691 11000 -17448.018 -17448.018 -17622.56 -17622.56 337.66352 337.66352 44129.114 44129.114 223.06897 223.06897 Loop time of 333.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.711 hours/ns, 2.996 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.85 | 332.85 | 332.85 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.04 Output | 0.00021571 | 0.00021571 | 0.00021571 | 0.0 | 0.00 Modify | 0.6718 | 0.6718 | 0.6718 | 0.0 | 0.20 Other | | 0.09285 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314370 ave 314370 max 314370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314370 Ave neighs/atom = 78.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749064454536, Press = -0.464564680255235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17448.018 -17448.018 -17622.56 -17622.56 337.66352 337.66352 44129.114 44129.114 223.06897 223.06897 12000 -17454.231 -17454.231 -17626.775 -17626.775 333.79914 333.79914 44112.832 44112.832 523.49466 523.49466 Loop time of 347.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.545 hours/ns, 2.877 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 | 346.6 | 346.6 | 346.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14603 | 0.14603 | 0.14603 | 0.0 | 0.04 Output | 0.00019823 | 0.00019823 | 0.00019823 | 0.0 | 0.00 Modify | 0.71295 | 0.71295 | 0.71295 | 0.0 | 0.21 Other | | 0.09866 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314496 ave 314496 max 314496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314496 Ave neighs/atom = 78.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971018545309, Press = -4.3004803683271 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.231 -17454.231 -17626.775 -17626.775 333.79914 333.79914 44112.832 44112.832 523.49466 523.49466 13000 -17449.311 -17449.311 -17621.745 -17621.745 333.58476 333.58476 44146.229 44146.229 -448.49213 -448.49213 Loop time of 331.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.152 hours/ns, 3.014 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 | 330.84 | 330.84 | 330.84 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.04 Output | 0.00019938 | 0.00019938 | 0.00019938 | 0.0 | 0.00 Modify | 0.66942 | 0.66942 | 0.66942 | 0.0 | 0.20 Other | | 0.09609 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314370 ave 314370 max 314370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314370 Ave neighs/atom = 78.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.157005166924, Press = -3.73979966119428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17449.311 -17449.311 -17621.745 -17621.745 333.58476 333.58476 44146.229 44146.229 -448.49213 -448.49213 14000 -17458.423 -17458.423 -17631.068 -17631.068 333.99364 333.99364 44132.2 44132.2 -714.97102 -714.97102 Loop time of 332.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.263 hours/ns, 3.011 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.24 | 331.24 | 331.24 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13935 | 0.13935 | 0.13935 | 0.0 | 0.04 Output | 0.00047528 | 0.00047528 | 0.00047528 | 0.0 | 0.00 Modify | 0.66975 | 0.66975 | 0.66975 | 0.0 | 0.20 Other | | 0.09647 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314394 ave 314394 max 314394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314394 Ave neighs/atom = 78.5985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126277971179, Press = -0.887704445972596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.423 -17458.423 -17631.068 -17631.068 333.99364 333.99364 44132.2 44132.2 -714.97102 -714.97102 15000 -17452.394 -17452.394 -17624.918 -17624.918 333.75885 333.75885 44105.774 44105.774 951.348 951.348 Loop time of 331.638 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 92.122 hours/ns, 3.015 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.73 | 330.73 | 330.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.04 Output | 0.00019797 | 0.00019797 | 0.00019797 | 0.0 | 0.00 Modify | 0.66876 | 0.66876 | 0.66876 | 0.0 | 0.20 Other | | 0.09644 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314370 ave 314370 max 314370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314370 Ave neighs/atom = 78.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911134419847, Press = -0.445427929081777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17452.394 -17452.394 -17624.918 -17624.918 333.75885 333.75885 44105.774 44105.774 951.348 951.348 16000 -17455.614 -17455.614 -17628.392 -17628.392 334.25082 334.25082 44106.919 44106.919 662.33833 662.33833 Loop time of 332.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.239 hours/ns, 3.011 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.15 | 331.15 | 331.15 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 0.04 Output | 0.00024268 | 0.00024268 | 0.00024268 | 0.0 | 0.00 Modify | 0.66895 | 0.66895 | 0.66895 | 0.0 | 0.20 Other | | 0.09681 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314544 ave 314544 max 314544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314544 Ave neighs/atom = 78.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917872499634, Press = -5.69393542478964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17455.614 -17455.614 -17628.392 -17628.392 334.25082 334.25082 44106.919 44106.919 662.33833 662.33833 17000 -17451.379 -17451.379 -17624.633 -17624.633 335.1715 335.1715 44182.339 44182.339 -2247.5472 -2247.5472 Loop time of 332.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.299 hours/ns, 3.010 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.37 | 331.37 | 331.37 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13957 | 0.13957 | 0.13957 | 0.0 | 0.04 Output | 0.00019917 | 0.00019917 | 0.00019917 | 0.0 | 0.00 Modify | 0.66945 | 0.66945 | 0.66945 | 0.0 | 0.20 Other | | 0.0962 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314426 ave 314426 max 314426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314426 Ave neighs/atom = 78.6065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917918032127, Press = -4.01938257750425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.379 -17451.379 -17624.633 -17624.633 335.1715 335.1715 44182.339 44182.339 -2247.5472 -2247.5472 18000 -17448.582 -17448.582 -17620.757 -17620.757 333.08402 333.08402 44157.72 44157.72 -754.7191 -754.7191 Loop time of 332.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.226 hours/ns, 3.012 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.11 | 331.11 | 331.11 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.04 Output | 0.00019853 | 0.00019853 | 0.00019853 | 0.0 | 0.00 Modify | 0.67258 | 0.67258 | 0.67258 | 0.0 | 0.20 Other | | 0.09629 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314390 ave 314390 max 314390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314390 Ave neighs/atom = 78.5975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021403267806, Press = 2.7441995533106 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17448.582 -17448.582 -17620.757 -17620.757 333.08402 333.08402 44157.72 44157.72 -754.7191 -754.7191 19000 -17454.297 -17454.297 -17627.597 -17627.597 335.26114 335.26114 44086.206 44086.206 1570.8985 1570.8985 Loop time of 332.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.286 hours/ns, 3.010 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.32 | 331.32 | 331.32 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.04 Output | 0.00019744 | 0.00019744 | 0.00019744 | 0.0 | 0.00 Modify | 0.67356 | 0.67356 | 0.67356 | 0.0 | 0.20 Other | | 0.09595 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314416 ave 314416 max 314416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314416 Ave neighs/atom = 78.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120503392241, Press = 0.75236917208251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17454.297 -17454.297 -17627.597 -17627.597 335.26114 335.26114 44086.206 44086.206 1570.8985 1570.8985 20000 -17449.645 -17449.645 -17624.56 -17624.56 338.3843 338.3843 44115.06 44115.06 601.21589 601.21589 Loop time of 332.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.238 hours/ns, 3.012 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.15 | 331.15 | 331.15 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 0.04 Output | 0.00019747 | 0.00019747 | 0.00019747 | 0.0 | 0.00 Modify | 0.67231 | 0.67231 | 0.67231 | 0.0 | 0.20 Other | | 0.0969 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314484 ave 314484 max 314484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314484 Ave neighs/atom = 78.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.228000466252, Press = -3.64593219672695 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17449.645 -17449.645 -17624.56 -17624.56 338.3843 338.3843 44115.06 44115.06 601.21589 601.21589 21000 -17455.481 -17455.481 -17626.651 -17626.651 331.14126 331.14126 44158.479 44158.479 -1519.9508 -1519.9508 Loop time of 331.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 92.086 hours/ns, 3.017 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.6 | 330.6 | 330.6 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.04 Output | 0.00019719 | 0.00019719 | 0.00019719 | 0.0 | 0.00 Modify | 0.66966 | 0.66966 | 0.66966 | 0.0 | 0.20 Other | | 0.09474 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314530 ave 314530 max 314530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314530 Ave neighs/atom = 78.6325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314971239125, Press = -2.5304388529051 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17455.481 -17455.481 -17626.651 -17626.651 331.14126 331.14126 44158.479 44158.479 -1519.9508 -1519.9508 22000 -17450.732 -17450.732 -17623.711 -17623.711 334.63863 334.63863 44144.342 44144.342 -635.45358 -635.45358 Loop time of 330.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.922 hours/ns, 3.022 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.02 | 330.02 | 330.02 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.04 Output | 0.00019911 | 0.00019911 | 0.00019911 | 0.0 | 0.00 Modify | 0.66958 | 0.66958 | 0.66958 | 0.0 | 0.20 Other | | 0.09404 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314396 ave 314396 max 314396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314396 Ave neighs/atom = 78.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391273148318, Press = 1.67034953245135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17450.732 -17450.732 -17623.711 -17623.711 334.63863 334.63863 44144.342 44144.342 -635.45358 -635.45358 23000 -17451.807 -17451.807 -17625.205 -17625.205 335.45032 335.45032 44080.129 44080.129 2000.9023 2000.9023 Loop time of 331.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 92.065 hours/ns, 3.017 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.53 | 330.53 | 330.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13806 | 0.13806 | 0.13806 | 0.0 | 0.04 Output | 0.00019642 | 0.00019642 | 0.00019642 | 0.0 | 0.00 Modify | 0.66964 | 0.66964 | 0.66964 | 0.0 | 0.20 Other | | 0.09497 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314364 ave 314364 max 314364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314364 Ave neighs/atom = 78.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355914262033, Press = -0.089980211962545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17451.807 -17451.807 -17625.205 -17625.205 335.45032 335.45032 44080.129 44080.129 2000.9023 2000.9023 24000 -17456.568 -17456.568 -17628.186 -17628.186 332.00526 332.00526 44101.286 44101.286 729.44835 729.44835 Loop time of 330.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.944 hours/ns, 3.021 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 | 330.09 | 330.09 | 330.09 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.04 Output | 0.00019733 | 0.00019733 | 0.00019733 | 0.0 | 0.00 Modify | 0.67033 | 0.67033 | 0.67033 | 0.0 | 0.20 Other | | 0.09488 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314472 ave 314472 max 314472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314472 Ave neighs/atom = 78.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353471023173, Press = -4.9321367452731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17456.568 -17456.568 -17628.186 -17628.186 332.00526 332.00526 44101.286 44101.286 729.44835 729.44835 25000 -17452.394 -17452.394 -17623.379 -17623.379 330.78258 330.78258 44215.41 44215.41 -3569.6305 -3569.6305 Loop time of 374.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.974 hours/ns, 2.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.26 | 373.26 | 373.26 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.04 Output | 0.00019758 | 0.00019758 | 0.00019758 | 0.0 | 0.00 Modify | 0.79317 | 0.79317 | 0.79317 | 0.0 | 0.21 Other | | 0.1031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314470 ave 314470 max 314470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314470 Ave neighs/atom = 78.6175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336011850563, Press = -3.38524232653792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17452.394 -17452.394 -17623.379 -17623.379 330.78258 330.78258 44215.41 44215.41 -3569.6305 -3569.6305 26000 -17457.104 -17457.104 -17626.647 -17626.647 327.993 327.993 44135.79 44135.79 -558.42091 -558.42091 Loop time of 331.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 92.112 hours/ns, 3.016 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.7 | 330.7 | 330.7 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.04 Output | 0.00020022 | 0.00020022 | 0.00020022 | 0.0 | 0.00 Modify | 0.66827 | 0.66827 | 0.66827 | 0.0 | 0.20 Other | | 0.09478 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314276 ave 314276 max 314276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314276 Ave neighs/atom = 78.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31043952116, Press = 1.0121431599534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17457.104 -17457.104 -17626.647 -17626.647 327.993 327.993 44135.79 44135.79 -558.42091 -558.42091 27000 -17450.845 -17450.845 -17624.834 -17624.834 336.59416 336.59416 44101.987 44101.987 1147.4358 1147.4358 Loop time of 331.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.186 hours/ns, 3.013 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.97 | 330.97 | 330.97 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13892 | 0.13892 | 0.13892 | 0.0 | 0.04 Output | 0.00019935 | 0.00019935 | 0.00019935 | 0.0 | 0.00 Modify | 0.66945 | 0.66945 | 0.66945 | 0.0 | 0.20 Other | | 0.0947 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314416 ave 314416 max 314416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314416 Ave neighs/atom = 78.604 Neighbor list builds = 0 Dangerous builds = 0 44127.0263207661 LAMMPS calculation completed 14 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17496.604 -17496.604 -17646.112 -17646.112 289.23279 289.23279 44084.506 44084.506 -591.11424 -591.11424 28000 -17495.335 -17495.335 -17646.618 -17646.618 292.66673 292.66673 44051.488 44051.488 775.0218 775.0218 Loop time of 338.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.975 hours/ns, 2.956 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.38 | 337.38 | 337.38 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14331 | 0.14331 | 0.14331 | 0.0 | 0.04 Output | 0.00023731 | 0.00023731 | 0.00023731 | 0.0 | 0.00 Modify | 0.6886 | 0.6886 | 0.6886 | 0.0 | 0.20 Other | | 0.09564 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314208 ave 314208 max 314208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314208 Ave neighs/atom = 78.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.269851326524, Press = -1.20929627608197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17495.335 -17495.335 -17646.618 -17646.618 292.66673 292.66673 44051.488 44051.488 775.0218 775.0218 29000 -17491.94 -17491.94 -17645.638 -17645.638 297.3394 297.3394 44031.017 44031.017 1708.9775 1708.9775 Loop time of 344.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.802 hours/ns, 2.900 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 | 343.93 | 343.93 | 343.93 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.04 Output | 0.00019499 | 0.00019499 | 0.00019499 | 0.0 | 0.00 Modify | 0.71056 | 0.71056 | 0.71056 | 0.0 | 0.21 Other | | 0.09821 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314228 ave 314228 max 314228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314228 Ave neighs/atom = 78.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.262158675882, Press = 0.374490270237524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17491.94 -17491.94 -17645.638 -17645.638 297.3394 297.3394 44031.017 44031.017 1708.9775 1708.9775 30000 -17495.391 -17495.391 -17647.879 -17647.879 294.99794 294.99794 44040.385 44040.385 1149.2887 1149.2887 Loop time of 382.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.126 hours/ns, 2.617 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 | 380.97 | 380.97 | 380.97 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15986 | 0.15986 | 0.15986 | 0.0 | 0.04 Output | 0.00019304 | 0.00019304 | 0.00019304 | 0.0 | 0.00 Modify | 0.81812 | 0.81812 | 0.81812 | 0.0 | 0.21 Other | | 0.1053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314362 ave 314362 max 314362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314362 Ave neighs/atom = 78.5905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.258562460484, Press = 1.85083972567196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17495.391 -17495.391 -17647.879 -17647.879 294.99794 294.99794 44040.385 44040.385 1149.2887 1149.2887 31000 -17490.852 -17490.852 -17644.279 -17644.279 296.81432 296.81432 44082.798 44082.798 -228.2721 -228.2721 Loop time of 336.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.352 hours/ns, 2.976 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 | 335.14 | 335.14 | 335.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 0.04 Output | 0.00019531 | 0.00019531 | 0.00019531 | 0.0 | 0.00 Modify | 0.68882 | 0.68882 | 0.68882 | 0.0 | 0.20 Other | | 0.09517 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314292 ave 314292 max 314292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314292 Ave neighs/atom = 78.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254566093415, Press = 2.15039352176744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17490.852 -17490.852 -17644.279 -17644.279 296.81432 296.81432 44082.798 44082.798 -228.2721 -228.2721 32000 -17494.349 -17494.349 -17645.072 -17645.072 291.58342 291.58342 44104.457 44104.457 -1288.8749 -1288.8749 Loop time of 332.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.241 hours/ns, 3.011 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.15 | 331.15 | 331.15 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.04 Output | 0.00024312 | 0.00024312 | 0.00024312 | 0.0 | 0.00 Modify | 0.67621 | 0.67621 | 0.67621 | 0.0 | 0.20 Other | | 0.09355 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314200 ave 314200 max 314200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314200 Ave neighs/atom = 78.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220431073711, Press = 1.17632505704635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17494.349 -17494.349 -17645.072 -17645.072 291.58342 291.58342 44104.457 44104.457 -1288.8749 -1288.8749 33000 -17499.357 -17499.357 -17649.617 -17649.617 290.68791 290.68791 44103.761 44103.761 -1660.6036 -1660.6036 Loop time of 331.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.218 hours/ns, 3.012 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 | 331.07 | 331.07 | 331.07 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.04 Output | 0.00019376 | 0.00019376 | 0.00019376 | 0.0 | 0.00 Modify | 0.67511 | 0.67511 | 0.67511 | 0.0 | 0.20 Other | | 0.09358 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314144 ave 314144 max 314144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314144 Ave neighs/atom = 78.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177317425983, Press = -0.327949187494166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17499.357 -17499.357 -17649.617 -17649.617 290.68791 290.68791 44103.761 44103.761 -1660.6036 -1660.6036 34000 -17492.849 -17492.849 -17641.51 -17641.51 287.59524 287.59524 44099.219 44099.219 -832.9453 -832.9453 Loop time of 331.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 92.120 hours/ns, 3.015 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 | 330.72 | 330.72 | 330.72 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.04 Output | 0.00019942 | 0.00019942 | 0.00019942 | 0.0 | 0.00 Modify | 0.6781 | 0.6781 | 0.6781 | 0.0 | 0.20 Other | | 0.09285 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314078 ave 314078 max 314078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314078 Ave neighs/atom = 78.5195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.189369982726, Press = -1.56496438957621 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bibin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17517.781 -17517.781 -17660.092 -17660.092 275.31004 275.31004 44081.428 44081.428 -1857.545 -1857.545 35000 -17519.803 -17519.803 -17656.532 -17656.532 264.51017 264.51017 44015.576 44015.576 1015.8008 1015.8008 Loop time of 345.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.911 hours/ns, 2.896 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 | 344.31 | 344.31 | 344.31 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.04 Output | 0.00024125 | 0.00024125 | 0.00024125 | 0.0 | 0.00 Modify | 0.71906 | 0.71906 | 0.71906 | 0.0 | 0.21 Other | | 0.09866 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313874 ave 313874 max 313874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313874 Ave neighs/atom = 78.4685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939309931089, Press = -1.49082714429488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17519.803 -17519.803 -17656.532 -17656.532 264.51017 264.51017 44015.576 44015.576 1015.8008 1015.8008 36000 -17513.675 -17513.675 -17655.63 -17655.63 274.621 274.621 44049.627 44049.627 -101.31643 -101.31643 Loop time of 328.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.263 ns/day, 91.293 hours/ns, 3.043 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 | 327.75 | 327.75 | 327.75 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14163 | 0.14163 | 0.14163 | 0.0 | 0.04 Output | 0.0001923 | 0.0001923 | 0.0001923 | 0.0 | 0.00 Modify | 0.672 | 0.672 | 0.672 | 0.0 | 0.20 Other | | 0.09436 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314180 ave 314180 max 314180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314180 Ave neighs/atom = 78.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917901572036, Press = 0.758016293590119 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17513.675 -17513.675 -17655.63 -17655.63 274.621 274.621 44049.627 44049.627 -101.31643 -101.31643 37000 -17520.731 -17520.731 -17660.456 -17660.456 270.30693 270.30693 44088.334 44088.334 -2253.449 -2253.449 Loop time of 349.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.169 hours/ns, 2.859 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 | 348.83 | 348.83 | 348.83 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.04 Output | 0.00019271 | 0.00019271 | 0.00019271 | 0.0 | 0.00 Modify | 0.72816 | 0.72816 | 0.72816 | 0.0 | 0.21 Other | | 0.0994 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314002 ave 314002 max 314002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314002 Ave neighs/atom = 78.5005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894274289109, Press = -2.49275771209103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17520.731 -17520.731 -17660.456 -17660.456 270.30693 270.30693 44088.334 44088.334 -2253.449 -2253.449 38000 -17515.838 -17515.838 -17655.638 -17655.638 270.45327 270.45327 43989.517 43989.517 2271.0072 2271.0072 Loop time of 384.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.811 hours/ns, 2.601 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 | 383.42 | 383.42 | 383.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16343 | 0.16343 | 0.16343 | 0.0 | 0.04 Output | 0.00024665 | 0.00024665 | 0.00024665 | 0.0 | 0.00 Modify | 0.83141 | 0.83141 | 0.83141 | 0.0 | 0.22 Other | | 0.1056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313822 ave 313822 max 313822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313822 Ave neighs/atom = 78.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871921923446, Press = -0.51597750539202 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17515.838 -17515.838 -17655.638 -17655.638 270.45327 270.45327 43989.517 43989.517 2271.0072 2271.0072 39000 -17514.6 -17514.6 -17655.105 -17655.105 271.81709 271.81709 44059.46 44059.46 -549.26377 -549.26377 Loop time of 335.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.074 hours/ns, 2.984 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.14 | 334.14 | 334.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.04 Output | 0.00024328 | 0.00024328 | 0.00024328 | 0.0 | 0.00 Modify | 0.68512 | 0.68512 | 0.68512 | 0.0 | 0.20 Other | | 0.09413 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314234 ave 314234 max 314234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314234 Ave neighs/atom = 78.5585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844067504129, Press = 0.0840124306694866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17514.6 -17514.6 -17655.105 -17655.105 271.81709 271.81709 44059.46 44059.46 -549.26377 -549.26377 40000 -17516.523 -17516.523 -17655.781 -17655.781 269.40525 269.40525 44047.032 44047.032 -178.67246 -178.67246 Loop time of 347.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.608 hours/ns, 2.875 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 | 346.82 | 346.82 | 346.82 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.04 Output | 0.00019083 | 0.00019083 | 0.00019083 | 0.0 | 0.00 Modify | 0.7231 | 0.7231 | 0.7231 | 0.0 | 0.21 Other | | 0.09725 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314092 ave 314092 max 314092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314092 Ave neighs/atom = 78.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865804444525, Press = -1.25767377384672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17516.523 -17516.523 -17655.781 -17655.781 269.40525 269.40525 44047.032 44047.032 -178.67246 -178.67246 41000 -17507.695 -17507.695 -17652.46 -17652.46 280.05763 280.05763 44026.761 44026.761 1033.3491 1033.3491 Loop time of 329.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.263 ns/day, 91.405 hours/ns, 3.039 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 | 328.14 | 328.14 | 328.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14323 | 0.14323 | 0.14323 | 0.0 | 0.04 Output | 0.00019293 | 0.00019293 | 0.00019293 | 0.0 | 0.00 Modify | 0.67471 | 0.67471 | 0.67471 | 0.0 | 0.21 Other | | 0.09646 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314038 ave 314038 max 314038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314038 Ave neighs/atom = 78.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907689714213, Press = -0.146787612382434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17507.695 -17507.695 -17652.46 -17652.46 280.05763 280.05763 44026.761 44026.761 1033.3491 1033.3491 42000 -17517.437 -17517.437 -17657.901 -17657.901 271.73757 271.73757 44093.959 44093.959 -2301.8217 -2301.8217 Loop time of 341.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.992 hours/ns, 2.924 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 | 341.01 | 341.01 | 341.01 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.04 Output | 0.00037135 | 0.00037135 | 0.00037135 | 0.0 | 0.00 Modify | 0.71455 | 0.71455 | 0.71455 | 0.0 | 0.21 Other | | 0.0988 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314206 ave 314206 max 314206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314206 Ave neighs/atom = 78.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.949664867331, Press = -0.259622232707518 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17517.437 -17517.437 -17657.901 -17657.901 271.73757 271.73757 44093.959 44093.959 -2301.8217 -2301.8217 43000 -17511.017 -17511.017 -17654.824 -17654.824 278.20396 278.20396 44000.425 44000.425 2013.8607 2013.8607 Loop time of 353.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.324 hours/ns, 2.825 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 | 352.96 | 352.96 | 352.96 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.04 Output | 0.00018451 | 0.00018451 | 0.00018451 | 0.0 | 0.00 Modify | 0.74999 | 0.74999 | 0.74999 | 0.0 | 0.21 Other | | 0.1002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313866 ave 313866 max 313866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313866 Ave neighs/atom = 78.4665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979933355692, Press = -3.26000965045478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17511.017 -17511.017 -17654.824 -17654.824 278.20396 278.20396 44000.425 44000.425 2013.8607 2013.8607 44000 -17518.376 -17518.376 -17658.292 -17658.292 270.67761 270.67761 44017.999 44017.999 885.78841 885.78841 Loop time of 365.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.471 hours/ns, 2.738 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 | 364.24 | 364.24 | 364.24 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16021 | 0.16021 | 0.16021 | 0.0 | 0.04 Output | 0.00019137 | 0.00019137 | 0.00019137 | 0.0 | 0.00 Modify | 0.79166 | 0.79166 | 0.79166 | 0.0 | 0.22 Other | | 0.1017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314108 ave 314108 max 314108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314108 Ave neighs/atom = 78.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017979965717, Press = 0.599620436832494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17518.376 -17518.376 -17658.292 -17658.292 270.67761 270.67761 44017.999 44017.999 885.78841 885.78841 45000 -17512.723 -17512.723 -17654.553 -17654.553 274.38038 274.38038 44072.904 44072.904 -1020.4497 -1020.4497 Loop time of 346.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.242 hours/ns, 2.886 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 | 345.49 | 345.49 | 345.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.04 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.72519 | 0.72519 | 0.72519 | 0.0 | 0.21 Other | | 0.09906 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314062 ave 314062 max 314062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314062 Ave neighs/atom = 78.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034958948793, Press = -0.602386424004379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17512.723 -17512.723 -17654.553 -17654.553 274.38038 274.38038 44072.904 44072.904 -1020.4497 -1020.4497 46000 -17517.155 -17517.155 -17657.792 -17657.792 272.07172 272.07172 44012.433 44012.433 1136.5823 1136.5823 Loop time of 342.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.205 hours/ns, 2.918 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 | 341.77 | 341.77 | 341.77 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.04 Output | 0.0002445 | 0.0002445 | 0.0002445 | 0.0 | 0.00 Modify | 0.72045 | 0.72045 | 0.72045 | 0.0 | 0.21 Other | | 0.09791 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314026 ave 314026 max 314026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314026 Ave neighs/atom = 78.5065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.053771518381, Press = -0.604532568572323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17517.155 -17517.155 -17657.792 -17657.792 272.07172 272.07172 44012.433 44012.433 1136.5823 1136.5823 47000 -17511.751 -17511.751 -17654.738 -17654.738 276.61726 276.61726 44049.753 44049.753 -111.46613 -111.46613 Loop time of 389.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.200 hours/ns, 2.567 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 | 388.41 | 388.41 | 388.41 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16507 | 0.16507 | 0.16507 | 0.0 | 0.04 Output | 0.0002384 | 0.0002384 | 0.0002384 | 0.0 | 0.00 Modify | 0.8392 | 0.8392 | 0.8392 | 0.0 | 0.22 Other | | 0.1065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314044 ave 314044 max 314044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314044 Ave neighs/atom = 78.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.103705296684, Press = 0.541514788917111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17511.751 -17511.751 -17654.738 -17654.738 276.61726 276.61726 44049.753 44049.753 -111.46613 -111.46613 48000 -17516.194 -17516.194 -17658.13 -17658.13 274.5851 274.5851 44080.165 44080.165 -1656.0831 -1656.0831 Loop time of 374.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.907 hours/ns, 2.673 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 | 372.99 | 372.99 | 372.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16311 | 0.16311 | 0.16311 | 0.0 | 0.04 Output | 0.00025186 | 0.00025186 | 0.00025186 | 0.0 | 0.00 Modify | 0.8074 | 0.8074 | 0.8074 | 0.0 | 0.22 Other | | 0.1051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127370597053, Press = -1.50311664050219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17516.194 -17516.194 -17658.13 -17658.13 274.5851 274.5851 44080.165 44080.165 -1656.0831 -1656.0831 49000 -17512.529 -17512.529 -17656.434 -17656.434 278.39392 278.39392 43973.555 43973.555 2916.0725 2916.0725 Loop time of 335.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.174 hours/ns, 2.981 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 | 334.49 | 334.49 | 334.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.04 Output | 0.00019372 | 0.00019372 | 0.00019372 | 0.0 | 0.00 Modify | 0.69629 | 0.69629 | 0.69629 | 0.0 | 0.21 Other | | 0.09668 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313842 ave 313842 max 313842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313842 Ave neighs/atom = 78.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.173193354059, Press = -0.314384532104466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17512.529 -17512.529 -17656.434 -17656.434 278.39392 278.39392 43973.555 43973.555 2916.0725 2916.0725 50000 -17513.694 -17513.694 -17656.412 -17656.412 276.09858 276.09858 44065.435 44065.435 -871.44524 -871.44524 Loop time of 333.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.701 hours/ns, 2.996 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 | 332.79 | 332.79 | 332.79 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 0.04 Output | 0.00028305 | 0.00028305 | 0.00028305 | 0.0 | 0.00 Modify | 0.69091 | 0.69091 | 0.69091 | 0.0 | 0.21 Other | | 0.09632 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314246 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.5615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176061775647, Press = 0.242970052643868 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17513.694 -17513.694 -17656.412 -17656.412 276.09858 276.09858 44065.435 44065.435 -871.44524 -871.44524 51000 -17517.165 -17517.165 -17658.455 -17658.455 273.3351 273.3351 44044.295 44044.295 -285.86266 -285.86266 Loop time of 332.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.303 hours/ns, 3.009 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 | 331.37 | 331.37 | 331.37 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14485 | 0.14485 | 0.14485 | 0.0 | 0.04 Output | 0.00019436 | 0.00019436 | 0.00019436 | 0.0 | 0.00 Modify | 0.68609 | 0.68609 | 0.68609 | 0.0 | 0.21 Other | | 0.0955 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313914 ave 313914 max 313914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313914 Ave neighs/atom = 78.4785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175703340442, Press = -0.720134133396968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17517.165 -17517.165 -17658.455 -17658.455 273.3351 273.3351 44044.295 44044.295 -285.86266 -285.86266 52000 -17510.372 -17510.372 -17656.642 -17656.642 282.96937 282.96937 44033.947 44033.947 505.38573 505.38573 Loop time of 357.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.304 hours/ns, 2.797 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 | 356.48 | 356.48 | 356.48 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15638 | 0.15638 | 0.15638 | 0.0 | 0.04 Output | 0.00049627 | 0.00049627 | 0.00049627 | 0.0 | 0.00 Modify | 0.75931 | 0.75931 | 0.75931 | 0.0 | 0.21 Other | | 0.1011 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220529567054, Press = -0.248847514884134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17510.372 -17510.372 -17656.642 -17656.642 282.96937 282.96937 44033.947 44033.947 505.38573 505.38573 53000 -17517.137 -17517.137 -17656.765 -17656.765 270.11939 270.11939 44062.314 44062.314 -835.40279 -835.40279 Loop time of 337.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.727 hours/ns, 2.964 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 | 336.48 | 336.48 | 336.48 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.04 Output | 0.00024707 | 0.00024707 | 0.00024707 | 0.0 | 0.00 Modify | 0.6904 | 0.6904 | 0.6904 | 0.0 | 0.20 Other | | 0.09473 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314036 ave 314036 max 314036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314036 Ave neighs/atom = 78.509 Neighbor list builds = 0 Dangerous builds = 0 44042.434065383 LAMMPS calculation completed