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 = 5.4311412 5.4311412 5.4311412 Created orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412) create_atoms CPU = 0.009 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160203.972515028 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_883726743759_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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36700.598 -36700.598 -37045.059 -37045.059 333.15 333.15 160203.97 160203.97 2296.616 2296.616 1000 -36311.18 -36311.18 -36668.302 -36668.302 345.39596 345.39596 159322.51 159322.51 -147.18403 -147.18403 Loop time of 575.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.944 hours/ns, 1.737 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 | 573.99 | 573.99 | 573.99 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25428 | 0.25428 | 0.25428 | 0.0 | 0.04 Output | 0.00033064 | 0.00033064 | 0.00033064 | 0.0 | 0.00 Modify | 1.384 | 1.384 | 1.384 | 0.0 | 0.24 Other | | 0.1691 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36311.18 -36311.18 -36668.302 -36668.302 345.39596 345.39596 159322.51 159322.51 -147.18403 -147.18403 2000 -36352.596 -36352.596 -36687.419 -36687.419 323.8283 323.8283 159270.66 159270.66 373.20248 373.20248 Loop time of 589.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.653 hours/ns, 1.697 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.28 | 587.28 | 587.28 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25417 | 0.25417 | 0.25417 | 0.0 | 0.04 Output | 0.00027597 | 0.00027597 | 0.00027597 | 0.0 | 0.00 Modify | 1.4395 | 1.4395 | 1.4395 | 0.0 | 0.24 Other | | 0.1743 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684040 ave 684040 max 684040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684040 Ave neighs/atom = 85.505 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36352.596 -36352.596 -36687.419 -36687.419 323.8283 323.8283 159270.66 159270.66 373.20248 373.20248 3000 -36325.47 -36325.47 -36673.308 -36673.308 336.41556 336.41556 159127.16 159127.16 685.13727 685.13727 Loop time of 589.705 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.807 hours/ns, 1.696 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 | 587.84 | 587.84 | 587.84 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25697 | 0.25697 | 0.25697 | 0.0 | 0.04 Output | 0.00028008 | 0.00028008 | 0.00028008 | 0.0 | 0.00 Modify | 1.4392 | 1.4392 | 1.4392 | 0.0 | 0.24 Other | | 0.1726 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684460 ave 684460 max 684460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684460 Ave neighs/atom = 85.5575 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36325.47 -36325.47 -36673.308 -36673.308 336.41556 336.41556 159127.16 159127.16 685.13727 685.13727 4000 -36344.8 -36344.8 -36685.895 -36685.895 329.89477 329.89477 159264.01 159264.01 -171.6699 -171.6699 Loop time of 591.227 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.230 hours/ns, 1.691 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 | 589.36 | 589.36 | 589.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25539 | 0.25539 | 0.25539 | 0.0 | 0.04 Output | 0.00027452 | 0.00027452 | 0.00027452 | 0.0 | 0.00 Modify | 1.4368 | 1.4368 | 1.4368 | 0.0 | 0.24 Other | | 0.1716 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684310 ave 684310 max 684310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684310 Ave neighs/atom = 85.53875 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36344.8 -36344.8 -36685.895 -36685.895 329.89477 329.89477 159264.01 159264.01 -171.6699 -171.6699 5000 -36334.223 -36334.223 -36681.288 -36681.288 335.66892 335.66892 159271.04 159271.04 -0.57079498 -0.57079498 Loop time of 587.479 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.189 hours/ns, 1.702 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 | 585.65 | 585.65 | 585.65 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25155 | 0.25155 | 0.25155 | 0.0 | 0.04 Output | 0.00030058 | 0.00030058 | 0.00030058 | 0.0 | 0.00 Modify | 1.4047 | 1.4047 | 1.4047 | 0.0 | 0.24 Other | | 0.1705 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 683878 ave 683878 max 683878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683878 Ave neighs/atom = 85.48475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.818587562732, Press = -133.704972242333 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36334.223 -36334.223 -36681.288 -36681.288 335.66892 335.66892 159271.04 159271.04 -0.57079498 -0.57079498 6000 -36336.929 -36336.929 -36682.439 -36682.439 334.16422 334.16422 159220.32 159220.32 204.29064 204.29064 Loop time of 591.142 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.206 hours/ns, 1.692 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 | 589.22 | 589.22 | 589.22 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25581 | 0.25581 | 0.25581 | 0.0 | 0.04 Output | 0.00023214 | 0.00023214 | 0.00023214 | 0.0 | 0.00 Modify | 1.4931 | 1.4931 | 1.4931 | 0.0 | 0.25 Other | | 0.1738 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684168 ave 684168 max 684168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684168 Ave neighs/atom = 85.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830149656257, Press = -30.0851817420989 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36336.929 -36336.929 -36682.439 -36682.439 334.16422 334.16422 159220.32 159220.32 204.29064 204.29064 7000 -36339.088 -36339.088 -36684.725 -36684.725 334.28707 334.28707 159188.41 159188.41 298.44718 298.44718 Loop time of 589.903 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 163.862 hours/ns, 1.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.02 | 588.02 | 588.02 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25193 | 0.25193 | 0.25193 | 0.0 | 0.04 Output | 0.00027941 | 0.00027941 | 0.00027941 | 0.0 | 0.00 Modify | 1.4559 | 1.4559 | 1.4559 | 0.0 | 0.25 Other | | 0.1723 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684276 ave 684276 max 684276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684276 Ave neighs/atom = 85.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215809477372, Press = 3.56274766626137 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36339.088 -36339.088 -36684.725 -36684.725 334.28707 334.28707 159188.41 159188.41 298.44718 298.44718 8000 -36334.854 -36334.854 -36677.391 -36677.391 331.28888 331.28888 159258.63 159258.63 44.955807 44.955807 Loop time of 584.037 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 162.233 hours/ns, 1.712 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 | 582.17 | 582.17 | 582.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25162 | 0.25162 | 0.25162 | 0.0 | 0.04 Output | 0.00023559 | 0.00023559 | 0.00023559 | 0.0 | 0.00 Modify | 1.4401 | 1.4401 | 1.4401 | 0.0 | 0.25 Other | | 0.1707 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684190 ave 684190 max 684190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684190 Ave neighs/atom = 85.52375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.070282529127, Press = 2.68617643725688 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36334.854 -36334.854 -36677.391 -36677.391 331.28888 331.28888 159258.63 159258.63 44.955807 44.955807 9000 -36339.267 -36339.267 -36682.275 -36682.275 331.74481 331.74481 159361.6 159361.6 -384.03406 -384.03406 Loop time of 589.387 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.719 hours/ns, 1.697 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 | 587.49 | 587.49 | 587.49 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25252 | 0.25252 | 0.25252 | 0.0 | 0.04 Output | 0.00040834 | 0.00040834 | 0.00040834 | 0.0 | 0.00 Modify | 1.4684 | 1.4684 | 1.4684 | 0.0 | 0.25 Other | | 0.1727 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684172 ave 684172 max 684172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684172 Ave neighs/atom = 85.5215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146293880838, Press = -7.19773917233502 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36339.267 -36339.267 -36682.275 -36682.275 331.74481 331.74481 159361.6 159361.6 -384.03406 -384.03406 10000 -36335.772 -36335.772 -36679.736 -36679.736 332.66895 332.66895 159188.56 159188.56 111.85424 111.85424 Loop time of 587.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.133 hours/ns, 1.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.4 | 585.4 | 585.4 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25232 | 0.25232 | 0.25232 | 0.0 | 0.04 Output | 0.00028762 | 0.00028762 | 0.00028762 | 0.0 | 0.00 Modify | 1.4598 | 1.4598 | 1.4598 | 0.0 | 0.25 Other | | 0.171 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684090 ave 684090 max 684090 min Histstogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684838 Ave neighs/atom = 85.60475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113870362632, Press = -0.656757137082653 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36377.984 -36377.984 -36706.257 -36706.257 317.49307 317.49307 159297.85 159297.85 163.84194 163.84194 11000 -36385.528 -36385.528 -36704.868 -36704.868 308.85319 308.85319 159285.2 159285.2 113.96402 113.96402 Loop time of 581.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.600 hours/ns, 1.719 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 | 579.9 | 579.9 | 579.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24829 | 0.24829 | 0.24829 | 0.0 | 0.04 Output | 0.00028435 | 0.00028435 | 0.00028435 | 0.0 | 0.00 Modify | 1.4407 | 1.4407 | 1.4407 | 0.0 | 0.25 Other | | 0.1711 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684626 ave 684626 max 684626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684626 Ave neighs/atom = 85.57825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139098512904, Press = -0.68922133036211 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36385.528 -36385.528 -36704.868 -36704.868 308.85319 308.85319 159285.2 159285.2 113.96402 113.96402 12000 -36378.368 -36378.368 -36702.622 -36702.622 313.60716 313.60716 159142.42 159142.42 765.71081 765.71081 Loop time of 587.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.078 hours/ns, 1.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.17 | 585.17 | 585.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25212 | 0.25212 | 0.25212 | 0.0 | 0.04 Output | 0.00023665 | 0.00023665 | 0.00023665 | 0.0 | 0.00 Modify | 1.4801 | 1.4801 | 1.4801 | 0.0 | 0.25 Other | | 0.1726 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684472 ave 684472 max 684472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684472 Ave neighs/atom = 85.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.211877995908, Press = -0.510901158285768 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36378.368 -36378.368 -36702.622 -36702.622 313.60716 313.60716 159142.42 159142.42 765.71081 765.71081 13000 -36375.229 -36375.229 -36700.021 -36700.021 314.12673 314.12673 159443.89 159443.89 -697.32253 -697.32253 Loop time of 589.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.730 hours/ns, 1.697 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.53 | 587.53 | 587.53 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25014 | 0.25014 | 0.25014 | 0.0 | 0.04 Output | 0.00029177 | 0.00029177 | 0.00029177 | 0.0 | 0.00 Modify | 1.4752 | 1.4752 | 1.4752 | 0.0 | 0.25 Other | | 0.1736 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684642 ave 684642 max 684642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684642 Ave neighs/atom = 85.58025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266237489963, Press = 1.08471541464129 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36375.229 -36375.229 -36700.021 -36700.021 314.12673 314.12673 159443.89 159443.89 -697.32253 -697.32253 14000 -36380.019 -36380.019 -36703.457 -36703.457 312.8175 312.8175 159366.65 159366.65 -139.01779 -139.01779 Loop time of 584.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 162.363 hours/ns, 1.711 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 | 582.62 | 582.62 | 582.62 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24855 | 0.24855 | 0.24855 | 0.0 | 0.04 Output | 0.00023972 | 0.00023972 | 0.00023972 | 0.0 | 0.00 Modify | 1.4641 | 1.4641 | 1.4641 | 0.0 | 0.25 Other | | 0.1721 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684404 ave 684404 max 684404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684404 Ave neighs/atom = 85.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442184357783, Press = -1.61001889349047 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36380.019 -36380.019 -36703.457 -36703.457 312.8175 312.8175 159366.65 159366.65 -139.01779 -139.01779 15000 -36373.568 -36373.568 -36703.386 -36703.386 318.98719 318.98719 159250.49 159250.49 586.95033 586.95033 Loop time of 580.822 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.340 hours/ns, 1.722 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 | 578.97 | 578.97 | 578.97 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24836 | 0.24836 | 0.24836 | 0.0 | 0.04 Output | 0.00024177 | 0.00024177 | 0.00024177 | 0.0 | 0.00 Modify | 1.4346 | 1.4346 | 1.4346 | 0.0 | 0.25 Other | | 0.1701 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684690 ave 684690 max 684690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684690 Ave neighs/atom = 85.58625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455523510469, Press = 1.58013846709055 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36373.568 -36373.568 -36703.386 -36703.386 318.98719 318.98719 159250.49 159250.49 586.95033 586.95033 16000 -36380.811 -36380.811 -36701.354 -36701.354 310.01684 310.01684 159388.69 159388.69 -624.6337 -624.6337 Loop time of 583.398 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 162.055 hours/ns, 1.714 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 | 581.53 | 581.53 | 581.53 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24722 | 0.24722 | 0.24722 | 0.0 | 0.04 Output | 0.00029077 | 0.00029077 | 0.00029077 | 0.0 | 0.00 Modify | 1.4481 | 1.4481 | 1.4481 | 0.0 | 0.25 Other | | 0.1705 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684728 ave 684728 max 684728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684728 Ave neighs/atom = 85.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44523125462, Press = 0.0940899336911068 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36380.811 -36380.811 -36701.354 -36701.354 310.01684 310.01684 159388.69 159388.69 -624.6337 -624.6337 17000 -36379.903 -36379.903 -36704.475 -36704.475 313.91399 313.91399 159392.24 159392.24 -614.19924 -614.19924 Loop time of 588.093 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.359 hours/ns, 1.700 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 | 586.19 | 586.19 | 586.19 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25151 | 0.25151 | 0.25151 | 0.0 | 0.04 Output | 0.00023757 | 0.00023757 | 0.00023757 | 0.0 | 0.00 Modify | 1.4773 | 1.4773 | 1.4773 | 0.0 | 0.25 Other | | 0.1722 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684332 ave 684332 max 684332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684332 Ave neighs/atom = 85.5415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382185316053, Press = -0.861169750748977 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36379.903 -36379.903 -36704.475 -36704.475 313.91399 313.91399 159392.24 159392.24 -614.19924 -614.19924 18000 -36384.078 -36384.078 -36709.229 -36709.229 314.4732 314.4732 159160.11 159160.11 798.79564 798.79564 Loop time of 586.929 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.036 hours/ns, 1.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.06 | 585.06 | 585.06 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2475 | 0.2475 | 0.2475 | 0.0 | 0.04 Output | 0.00028665 | 0.00028665 | 0.00028665 | 0.0 | 0.00 Modify | 1.4548 | 1.4548 | 1.4548 | 0.0 | 0.25 Other | | 0.1708 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684474 ave 684474 max 684474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684474 Ave neighs/atom = 85.55925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242667927752, Press = -0.781035432383582 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36384.078 -36384.078 -36709.229 -36709.229 314.4732 314.4732 159160.11 159160.11 798.79564 798.79564 19000 -36380.862 -36380.862 -36700.319 -36700.319 308.96615 308.96615 159294.38 159294.38 -56.877214 -56.877214 Loop time of 578.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 160.611 hours/ns, 1.730 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 | 576.36 | 576.36 | 576.36 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24688 | 0.24688 | 0.24688 | 0.0 | 0.04 Output | 0.00028484 | 0.00028484 | 0.00028484 | 0.0 | 0.00 Modify | 1.4221 | 1.4221 | 1.4221 | 0.0 | 0.25 Other | | 0.1692 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684666 ave 684666 max 684666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684666 Ave neighs/atom = 85.58325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.21832425305, Press = 0.911881975040544 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36380.862 -36380.862 -36700.319 -36700.319 308.96615 308.96615 159294.38 159294.38 -56.877214 -56.877214 20000 -36383.271 -36383.271 -36705.953 -36705.953 312.08647 312.08647 159388.93 159388.93 -409.37968 -409.37968 Loop time of 591.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.184 hours/ns, 1.692 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 | 589.14 | 589.14 | 589.14 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25391 | 0.25391 | 0.25391 | 0.0 | 0.04 Output | 0.00028368 | 0.00028368 | 0.00028368 | 0.0 | 0.00 Modify | 1.4958 | 1.4958 | 1.4958 | 0.0 | 0.25 Other | | 0.1744 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684504 ave 684504 max 684504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684504 Ave neighs/atom = 85.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121826546259, Press = -1.03946008961025 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36383.271 -36383.271 -36705.953 -36705.953 312.08647 312.08647 159388.93 159388.93 -409.37968 -409.37968 21000 -36379.148 -36379.148 -36705.866 -36705.866 315.98946 315.98946 159196.94 159196.94 482.06002 482.06002 Loop time of 586.383 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 162.884 hours/ns, 1.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 584.49 | 584.49 | 584.49 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24953 | 0.24953 | 0.24953 | 0.0 | 0.04 Output | 0.00023604 | 0.00023604 | 0.00023604 | 0.0 | 0.00 Modify | 1.4683 | 1.4683 | 1.4683 | 0.0 | 0.25 Other | | 0.1732 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684464 ave 684464 max 684464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684464 Ave neighs/atom = 85.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122880380373, Press = -0.462038668642266 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36379.148 -36379.148 -36705.866 -36705.866 315.98946 315.98946 159196.94 159196.94 482.06002 482.06002 22000 -36386.497 -36386.497 -36705.757 -36705.757 308.77623 308.77623 159368.86 159368.86 -423.94075 -423.94075 Loop time of 588.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.502 hours/ns, 1.699 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.71 | 586.71 | 586.71 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.251 | 0.251 | 0.251 | 0.0 | 0.04 Output | 0.00023769 | 0.00023769 | 0.00023769 | 0.0 | 0.00 Modify | 1.4687 | 1.4687 | 1.4687 | 0.0 | 0.25 Other | | 0.1725 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684394 ave 684394 max 684394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684394 Ave neighs/atom = 85.54925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070626281678, Press = 0.921479157830211 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36386.497 -36386.497 -36705.757 -36705.757 308.77623 308.77623 159368.86 159368.86 -423.94075 -423.94075 23000 -36378.006 -36378.006 -36702.438 -36702.438 313.7793 313.7793 159288.48 159288.48 -33.82997 -33.82997 Loop time of 590.083 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 163.912 hours/ns, 1.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.15 | 588.15 | 588.15 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25282 | 0.25282 | 0.25282 | 0.0 | 0.04 Output | 0.00034503 | 0.00034503 | 0.00034503 | 0.0 | 0.00 Modify | 1.5004 | 1.5004 | 1.5004 | 0.0 | 0.25 Other | | 0.175 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 684432 ave 684432 max 684432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684432 Ave neighs/atom = 85.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026508084954, Press = -1.0113866360583 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36378.006 -36378.006 -36702.438 -36702.438 313.7793 313.7793 159288.48 159288.48 -33.82997 -33.82997 24000 -36383.302 -36383.302 -36706.996 -36706.996 313.06531 313.06531 159345.67 159345.67 -121.9962 -121.9962 Loop time of 591.056 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.182 hours/ns, 1.692 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 | 589.15 | 589.15 | 589.15 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2573 | 0.2573 | 0.2573 | 0.0 | 0.04 Output | 0.00028171 | 0.00028171 | 0.00028171 | 0.0 | 0.00 Modify | 1.5096 | 1.5096 | 1.5096 | 0.0 | 0.26 Other | | 0.1761 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685686 ave 685686 max 685686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685686 Ave neighs/atom = 85.71075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254187375547, Press = -1.14010015520659 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36466.064 -36466.064 -36749.32 -36749.32 273.95449 273.95449 159544.55 159544.55 -568.85454 -568.85454 25000 -36472.415 -36472.415 -36751.136 -36751.136 269.56876 269.56876 159504.29 159504.29 -295.12381 -295.12381 Loop time of 590.023 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 163.895 hours/ns, 1.695 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 | 588.1 | 588.1 | 588.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25497 | 0.25497 | 0.25497 | 0.0 | 0.04 Output | 0.00023722 | 0.00023722 | 0.00023722 | 0.0 | 0.00 Modify | 1.4954 | 1.4954 | 1.4954 | 0.0 | 0.25 Other | | 0.1755 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685508 ave 685508 max 685508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685508 Ave neighs/atom = 85.6885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21640149531, Press = 0.865181611217957 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36472.415 -36472.415 -36751.136 -36751.136 269.56876 269.56876 159504.29 159504.29 -295.12381 -295.12381 26000 -36467.649 -36467.649 -36746.693 -36746.693 269.88125 269.88125 159313.59 159313.59 484.95754 484.95754 Loop time of 579.263 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 160.906 hours/ns, 1.726 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 | 577.37 | 577.37 | 577.37 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25317 | 0.25317 | 0.25317 | 0.0 | 0.04 Output | 0.00024252 | 0.00024252 | 0.00024252 | 0.0 | 0.00 Modify | 1.4637 | 1.4637 | 1.4637 | 0.0 | 0.25 Other | | 0.1734 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685520 ave 685520 max 685520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685520 Ave neighs/atom = 85.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197108132019, Press = -0.652350935325696 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36467.649 -36467.649 -36746.693 -36746.693 269.88125 269.88125 159313.59 159313.59 484.95754 484.95754 27000 -36466.21 -36466.21 -36751.76 -36751.76 276.17366 276.17366 159468.04 159468.04 -39.189131 -39.189131 Loop time of 575.704 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.918 hours/ns, 1.737 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 | 573.84 | 573.84 | 573.84 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25043 | 0.25043 | 0.25043 | 0.0 | 0.04 Output | 0.00023663 | 0.00023663 | 0.00023663 | 0.0 | 0.00 Modify | 1.4391 | 1.4391 | 1.4391 | 0.0 | 0.25 Other | | 0.1719 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685662 ave 685662 max 685662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685662 Ave neighs/atom = 85.70775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.13127403943, Press = -1.62042898096182 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 = 7m cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36509.065 -36509.065 -36771.295 -36771.295 253.61923 253.61923 159640.53 159640.53 -648.68623 -648.68623 28000 -36505.583 -36505.583 -36767.729 -36767.729 253.53775 253.53775 159537.67 159537.67 -286.82712 -286.82712 Loop time of 583.528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 162.091 hours/ns, 1.714 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 | 581.63 | 581.63 | 581.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25479 | 0.25479 | 0.25479 | 0.0 | 0.04 Output | 0.00031033 | 0.00031033 | 0.00031033 | 0.0 | 0.00 Modify | 1.4732 | 1.4732 | 1.4732 | 0.0 | 0.25 Other | | 0.1727 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686006 ave 686006 max 686006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686006 Ave neighs/atom = 85.75075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433313781688, Press = 1.0395096363015 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36505.583 -36505.583 -36767.729 -36767.729 253.53775 253.53775 159537.67 159537.67 -286.82712 -286.82712 29000 -36510.589 -36510.589 -36772.369 -36772.369 253.18407 253.18407 159563.14 159563.14 -211.39164 -211.39164 Loop time of 585.723 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 162.701 hours/ns, 1.707 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 | 583.8 | 583.8 | 583.8 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25734 | 0.25734 | 0.25734 | 0.0 | 0.04 Output | 0.00024014 | 0.00024014 | 0.00024014 | 0.0 | 0.00 Modify | 1.489 | 1.489 | 1.489 | 0.0 | 0.25 Other | | 0.1738 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685836 ave 685836 max 685836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685836 Ave neighs/atom = 85.7295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.454105664089, Press = 0.616311193747392 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36510.589 -36510.589 -36772.369 -36772.369 253.18407 253.18407 159563.14 159563.14 -211.39164 -211.39164 30000 -36507.946 -36507.946 -36768.834 -36768.834 252.32161 252.32161 159453.29 159453.29 215.59932 215.59932 Loop time of 576.044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 160.012 hours/ns, 1.736 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 | 574.19 | 574.19 | 574.19 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24839 | 0.24839 | 0.24839 | 0.0 | 0.04 Output | 0.00023983 | 0.00023983 | 0.00023983 | 0.0 | 0.00 Modify | 1.4314 | 1.4314 | 1.4314 | 0.0 | 0.25 Other | | 0.1707 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686038 ave 686038 max 686038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686038 Ave neighs/atom = 85.75475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41275144829, Press = 1.04873961838071 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36507.946 -36507.946 -36768.834 -36768.834 252.32161 252.32161 159453.29 159453.29 215.59932 215.59932 31000 -36516.226 -36516.226 -36774.356 -36774.356 249.65342 249.65342 159517.81 159517.81 146.07595 146.07595 Loop time of 568.725 on 1 procs for 1000 steps with 8000 atoms Performance: 0.152 ns/day, 157.979 hours/ns, 1.758 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 | 566.9 | 566.9 | 566.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24947 | 0.24947 | 0.24947 | 0.0 | 0.04 Output | 0.00024145 | 0.00024145 | 0.00024145 | 0.0 | 0.00 Modify | 1.4038 | 1.4038 | 1.4038 | 0.0 | 0.25 Other | | 0.1691 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685968 ave 685968 max 685968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685968 Ave neighs/atom = 85.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373341518005, Press = 1.43233443905145 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36516.226 -36516.226 -36774.356 -36774.356 249.65342 249.65342 159517.81 159517.81 146.07595 146.07595 32000 -36507.39 -36507.39 -36768.707 -36768.707 252.73646 252.73646 159395.81 159395.81 555.03954 555.03954 Loop time of 568.823 on 1 procs for 1000 steps with 8000 atoms Performance: 0.152 ns/day, 158.006 hours/ns, 1.758 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 | 567 | 567 | 567 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2472 | 0.2472 | 0.2472 | 0.0 | 0.04 Output | 0.00029 | 0.00029 | 0.00029 | 0.0 | 0.00 Modify | 1.4093 | 1.4093 | 1.4093 | 0.0 | 0.25 Other | | 0.1686 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686046 ave 686046 max 686046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686046 Ave neighs/atom = 85.75575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.345861564716, Press = 1.44263656435987 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36507.39 -36507.39 -36768.707 -36768.707 252.73646 252.73646 159395.81 159395.81 555.03954 555.03954 33000 -36503.447 -36503.447 -36767.474 -36767.474 255.35753 255.35753 159399.61 159399.61 558.14461 558.14461 Loop time of 575.501 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.861 hours/ns, 1.738 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 | 573.63 | 573.63 | 573.63 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25205 | 0.25205 | 0.25205 | 0.0 | 0.04 Output | 0.00023457 | 0.00023457 | 0.00023457 | 0.0 | 0.00 Modify | 1.4444 | 1.4444 | 1.4444 | 0.0 | 0.25 Other | | 0.1711 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686116 ave 686116 max 686116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686116 Ave neighs/atom = 85.7645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.340580776922, Press = 1.21970303022368 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36503.447 -36503.447 -36767.474 -36767.474 255.35753 255.35753 159399.61 159399.61 558.14461 558.14461 34000 -36511.675 -36511.675 -36771.756 -36771.756 251.54088 251.54088 159467.12 159467.12 28.710521 28.710521 Loop time of 576.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 160.006 hours/ns, 1.736 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 | 574.16 | 574.16 | 574.16 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25083 | 0.25083 | 0.25083 | 0.0 | 0.04 Output | 0.00023684 | 0.00023684 | 0.00023684 | 0.0 | 0.00 Modify | 1.4401 | 1.4401 | 1.4401 | 0.0 | 0.25 Other | | 0.1709 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685980 ave 685980 max 685980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685980 Ave neighs/atom = 85.7475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36766729334, Press = 0.831499949485827 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36511.675 -36511.675 -36771.756 -36771.756 251.54088 251.54088 159467.12 159467.12 28.710521 28.710521 35000 -36506.199 -36506.199 -36770.585 -36770.585 255.70385 255.70385 159462.7 159462.7 188.55037 188.55037 Loop time of 575.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.825 hours/ns, 1.738 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 | 573.51 | 573.51 | 573.51 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24994 | 0.24994 | 0.24994 | 0.0 | 0.04 Output | 0.00023678 | 0.00023678 | 0.00023678 | 0.0 | 0.00 Modify | 1.4409 | 1.4409 | 1.4409 | 0.0 | 0.25 Other | | 0.1714 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686046 ave 686046 max 686046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686046 Ave neighs/atom = 85.75575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.38447985046, Press = 0.675081107939989 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36506.199 -36506.199 -36770.585 -36770.585 255.70385 255.70385 159462.7 159462.7 188.55037 188.55037 36000 -36511.938 -36511.938 -36772.87 -36772.87 252.36423 252.36423 159521.66 159521.66 16.65046 16.65046 Loop time of 571.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 158.693 hours/ns, 1.750 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 | 569.46 | 569.46 | 569.46 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24756 | 0.24756 | 0.24756 | 0.0 | 0.04 Output | 0.00023948 | 0.00023948 | 0.00023948 | 0.0 | 0.00 Modify | 1.4184 | 1.4184 | 1.4184 | 0.0 | 0.25 Other | | 0.1696 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685994 ave 685994 max 685994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685994 Ave neighs/atom = 85.74925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392439272816, Press = 0.630180599062793 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36511.938 -36511.938 -36772.87 -36772.87 252.36423 252.36423 159521.66 159521.66 16.65046 16.65046 37000 -36504.766 -36504.766 -36770.796 -36770.796 257.29434 257.29434 159499.74 159499.74 85.36693 85.36693 Loop time of 572.679 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 159.078 hours/ns, 1.746 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 | 570.83 | 570.83 | 570.83 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25128 | 0.25128 | 0.25128 | 0.0 | 0.04 Output | 0.00036012 | 0.00036012 | 0.00036012 | 0.0 | 0.00 Modify | 1.4286 | 1.4286 | 1.4286 | 0.0 | 0.25 Other | | 0.17 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686122 ave 686122 max 686122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686122 Ave neighs/atom = 85.76525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394825151467, Press = 0.451660612719024 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36504.766 -36504.766 -36770.796 -36770.796 257.29434 257.29434 159499.74 159499.74 85.36693 85.36693 38000 -36513.064 -36513.064 -36775.664 -36775.664 253.97705 253.97705 159543.91 159543.91 -113.9175 -113.9175 Loop time of 571.731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 158.814 hours/ns, 1.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 569.89 | 569.89 | 569.89 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24632 | 0.24632 | 0.24632 | 0.0 | 0.04 Output | 0.00023744 | 0.00023744 | 0.00023744 | 0.0 | 0.00 Modify | 1.4214 | 1.4214 | 1.4214 | 0.0 | 0.25 Other | | 0.1696 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686042 ave 686042 max 686042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686042 Ave neighs/atom = 85.75525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.414441426409, Press = 0.277679018792944 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36513.064 -36513.064 -36775.664 -36775.664 253.97705 253.97705 159543.91 159543.91 -113.9175 -113.9175 39000 -36505.902 -36505.902 -36766.363 -36766.363 251.90821 251.90821 159505.9 159505.9 -126.39499 -126.39499 Loop time of 570.854 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 158.571 hours/ns, 1.752 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 | 569.04 | 569.04 | 569.04 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24721 | 0.24721 | 0.24721 | 0.0 | 0.04 Output | 0.00032497 | 0.00032497 | 0.00032497 | 0.0 | 0.00 Modify | 1.4005 | 1.4005 | 1.4005 | 0.0 | 0.25 Other | | 0.1682 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686040 ave 686040 max 686040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686040 Ave neighs/atom = 85.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.42250620663, Press = -0.0277543579573609 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36505.902 -36505.902 -36766.363 -36766.363 251.90821 251.90821 159505.9 159505.9 -126.39499 -126.39499 40000 -36511.68 -36511.68 -36772.114 -36772.114 251.88172 251.88172 159528.06 159528.06 12.464875 12.464875 Loop time of 568.574 on 1 procs for 1000 steps with 8000 atoms Performance: 0.152 ns/day, 157.937 hours/ns, 1.759 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 | 566.76 | 566.76 | 566.76 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24513 | 0.24513 | 0.24513 | 0.0 | 0.04 Output | 0.00023442 | 0.00023442 | 0.00023442 | 0.0 | 0.00 Modify | 1.3977 | 1.3977 | 1.3977 | 0.0 | 0.25 Other | | 0.1671 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685742 ave 685742 max 685742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685742 Ave neighs/atom = 85.71775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.423276249913, Press = 0.0675305355439602 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36511.68 -36511.68 -36772.114 -36772.114 251.88172 251.88172 159528.06 159528.06 12.464875 12.464875 41000 -36507.88 -36507.88 -36769.184 -36769.184 252.72366 252.72366 159353.79 159353.79 549.52912 549.52912 Loop time of 572.371 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 158.992 hours/ns, 1.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.53 | 570.53 | 570.53 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24782 | 0.24782 | 0.24782 | 0.0 | 0.04 Output | 0.00023893 | 0.00023893 | 0.00023893 | 0.0 | 0.00 Modify | 1.4252 | 1.4252 | 1.4252 | 0.0 | 0.25 Other | | 0.1696 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686030 ave 686030 max 686030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686030 Ave neighs/atom = 85.75375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416991842013, Press = -0.172984142920649 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36507.88 -36507.88 -36769.184 -36769.184 252.72366 252.72366 159353.79 159353.79 549.52912 549.52912 42000 -36508.048 -36508.048 -36769.985 -36769.985 253.33652 253.33652 159420.95 159420.95 346.25494 346.25494 Loop time of 570.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 158.526 hours/ns, 1.752 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 | 568.85 | 568.85 | 568.85 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24919 | 0.24919 | 0.24919 | 0.0 | 0.04 Output | 0.00028675 | 0.00028675 | 0.00028675 | 0.0 | 0.00 Modify | 1.4198 | 1.4198 | 1.4198 | 0.0 | 0.25 Other | | 0.1689 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686044 ave 686044 max 686044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686044 Ave neighs/atom = 85.7555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416004983574, Press = 0.248966247851685 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36508.048 -36508.048 -36769.985 -36769.985 253.33652 253.33652 159420.95 159420.95 346.25494 346.25494 43000 -36506.044 -36506.044 -36770.551 -36770.551 255.82166 255.82166 159433.8 159433.8 392.46873 392.46873 Loop time of 582.993 on 1 procs for 1000 steps with 8000 atoms Performance: 0.148 ns/day, 161.943 hours/ns, 1.715 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 | 581.08 | 581.08 | 581.08 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25315 | 0.25315 | 0.25315 | 0.0 | 0.04 Output | 0.00029555 | 0.00029555 | 0.00029555 | 0.0 | 0.00 Modify | 1.483 | 1.483 | 1.483 | 0.0 | 0.25 Other | | 0.1747 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685882 ave 685882 max 685882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685882 Ave neighs/atom = 85.73525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405260946051, Press = 0.355719155650861 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36506.044 -36506.044 -36770.551 -36770.551 255.82166 255.82166 159433.8 159433.8 392.46873 392.46873 44000 -36513.943 -36513.943 -36773.419 -36773.419 250.95498 250.95498 159421.15 159421.15 537.37948 537.37948 Loop time of 573.495 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 159.304 hours/ns, 1.744 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 | 571.65 | 571.65 | 571.65 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24745 | 0.24745 | 0.24745 | 0.0 | 0.04 Output | 0.00030412 | 0.00030412 | 0.00030412 | 0.0 | 0.00 Modify | 1.4273 | 1.4273 | 1.4273 | 0.0 | 0.25 Other | | 0.1697 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686062 ave 686062 max 686062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686062 Ave neighs/atom = 85.75775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403051889973, Press = 0.372462027319777 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36513.943 -36513.943 -36773.419 -36773.419 250.95498 250.95498 159421.15 159421.15 537.37948 537.37948 45000 -36511.025 -36511.025 -36773.861 -36773.861 254.20555 254.20555 159448.85 159448.85 258.16057 258.16057 Loop time of 572.298 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 158.972 hours/ns, 1.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.45 | 570.45 | 570.45 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2507 | 0.2507 | 0.2507 | 0.0 | 0.04 Output | 0.00023829 | 0.00023829 | 0.00023829 | 0.0 | 0.00 Modify | 1.4303 | 1.4303 | 1.4303 | 0.0 | 0.25 Other | | 0.1704 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686118 ave 686118 max 686118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686118 Ave neighs/atom = 85.76475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412039569493, Press = 0.462233583329696 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36511.025 -36511.025 -36773.861 -36773.861 254.20555 254.20555 159448.85 159448.85 258.16057 258.16057 46000 -36512.415 -36512.415 -36777.112 -36777.112 256.00555 256.00555 159371.39 159371.39 719.4919 719.4919 Loop time of 568.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.152 ns/day, 158.008 hours/ns, 1.758 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 | 567 | 567 | 567 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24819 | 0.24819 | 0.24819 | 0.0 | 0.04 Output | 0.00023951 | 0.00023951 | 0.00023951 | 0.0 | 0.00 Modify | 1.4147 | 1.4147 | 1.4147 | 0.0 | 0.25 Other | | 0.168 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686044 ave 686044 max 686044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686044 Ave neighs/atom = 85.7555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428124875169, Press = 0.186515997642414 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36512.415 -36512.415 -36777.112 -36777.112 256.00555 256.00555 159371.39 159371.39 719.4919 719.4919 47000 -36505.146 -36505.146 -36769.315 -36769.315 255.49457 255.49457 159424.2 159424.2 291.9537 291.9537 Loop time of 578.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 160.793 hours/ns, 1.728 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 | 576.99 | 576.99 | 576.99 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25003 | 0.25003 | 0.25003 | 0.0 | 0.04 Output | 0.00028055 | 0.00028055 | 0.00028055 | 0.0 | 0.00 Modify | 1.446 | 1.446 | 1.446 | 0.0 | 0.25 Other | | 0.1732 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686186 ave 686186 max 686186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686186 Ave neighs/atom = 85.77325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44715679831, Press = 0.288499007417884 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36505.146 -36505.146 -36769.315 -36769.315 255.49457 255.49457 159424.2 159424.2 291.9537 291.9537 48000 -36507.274 -36507.274 -36770.907 -36770.907 254.97664 254.97664 159405.39 159405.39 474.51202 474.51202 Loop time of 573.768 on 1 procs for 1000 steps with 8000 atoms Performance: 0.151 ns/day, 159.380 hours/ns, 1.743 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 | 571.93 | 571.93 | 571.93 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24696 | 0.24696 | 0.24696 | 0.0 | 0.04 Output | 0.000241 | 0.000241 | 0.000241 | 0.0 | 0.00 Modify | 1.4164 | 1.4164 | 1.4164 | 0.0 | 0.25 Other | | 0.1703 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685928 ave 685928 max 685928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685928 Ave neighs/atom = 85.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.449614149528, Press = 0.456058845114675 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36507.274 -36507.274 -36770.907 -36770.907 254.97664 254.97664 159405.39 159405.39 474.51202 474.51202 49000 -36512.514 -36512.514 -36770.516 -36770.516 249.52948 249.52948 159324.66 159324.66 877.57346 877.57346 Loop time of 580.957 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.377 hours/ns, 1.721 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 | 579.07 | 579.07 | 579.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25278 | 0.25278 | 0.25278 | 0.0 | 0.04 Output | 0.00031366 | 0.00031366 | 0.00031366 | 0.0 | 0.00 Modify | 1.4645 | 1.4645 | 1.4645 | 0.0 | 0.25 Other | | 0.1725 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685998 ave 685998 max 685998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685998 Ave neighs/atom = 85.74975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445431719373, Press = 0.331691746432815 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36512.514 -36512.514 -36770.516 -36770.516 249.52948 249.52948 159324.66 159324.66 877.57346 877.57346 50000 -36507.728 -36507.728 -36772.638 -36772.638 256.2111 256.2111 159409.44 159409.44 378.07002 378.07002 Loop time of 574.345 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.540 hours/ns, 1.741 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 | 572.49 | 572.49 | 572.49 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24853 | 0.24853 | 0.24853 | 0.0 | 0.04 Output | 0.00024453 | 0.00024453 | 0.00024453 | 0.0 | 0.00 Modify | 1.432 | 1.432 | 1.432 | 0.0 | 0.25 Other | | 0.1697 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685992 ave 685992 max 685992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685992 Ave neighs/atom = 85.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413327552764, Press = 0.745533994851306 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36507.728 -36507.728 -36772.638 -36772.638 256.2111 256.2111 159409.44 159409.44 378.07002 378.07002 51000 -36514.001 -36514.001 -36771.706 -36771.706 249.24208 249.24208 159462.85 159462.85 71.442349 71.442349 Loop time of 578.182 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 160.606 hours/ns, 1.730 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 | 576.32 | 576.32 | 576.32 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25056 | 0.25056 | 0.25056 | 0.0 | 0.04 Output | 0.00023652 | 0.00023652 | 0.00023652 | 0.0 | 0.00 Modify | 1.4409 | 1.4409 | 1.4409 | 0.0 | 0.25 Other | | 0.1714 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685836 ave 685836 max 685836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685836 Ave neighs/atom = 85.7295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398649189879, Press = 0.504330676364573 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36514.001 -36514.001 -36771.706 -36771.706 249.24208 249.24208 159462.85 159462.85 71.442349 71.442349 52000 -36508.618 -36508.618 -36770.87 -36770.87 253.63982 253.63982 159407.41 159407.41 475.79926 475.79926 Loop time of 568.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.152 ns/day, 157.898 hours/ns, 1.759 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 | 566.61 | 566.61 | 566.61 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24736 | 0.24736 | 0.24736 | 0.0 | 0.04 Output | 0.00023607 | 0.00023607 | 0.00023607 | 0.0 | 0.00 Modify | 1.4027 | 1.4027 | 1.4027 | 0.0 | 0.25 Other | | 0.1678 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685976 ave 685976 max 685976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685976 Ave neighs/atom = 85.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407793692944, Press = 0.49295479231489 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36508.618 -36508.618 -36770.87 -36770.87 253.63982 253.63982 159407.41 159407.41 475.79926 475.79926 53000 -36509.146 -36509.146 -36770.848 -36770.848 253.10779 253.10779 159399.66 159399.66 288.65494 288.65494 Loop time of 574.107 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.474 hours/ns, 1.742 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 | 572.25 | 572.25 | 572.25 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2499 | 0.2499 | 0.2499 | 0.0 | 0.04 Output | 0.00028252 | 0.00028252 | 0.00028252 | 0.0 | 0.00 Modify | 1.4378 | 1.4378 | 1.4378 | 0.0 | 0.25 Other | | 0.1698 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685974 ave 685974 max 685974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685974 Ave neighs/atom = 85.74675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403351553641, Press = 0.765134293612751 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36509.146 -36509.146 -36770.848 -36770.848 253.10779 253.10779 159399.66 159399.66 288.65494 288.65494 54000 -36511.118 -36511.118 -36772.293 -36772.293 252.59857 252.59857 159515.68 159515.68 -91.567306 -91.567306 Loop time of 576.657 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 160.182 hours/ns, 1.734 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 | 574.78 | 574.78 | 574.78 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25144 | 0.25144 | 0.25144 | 0.0 | 0.04 Output | 0.00025076 | 0.00025076 | 0.00025076 | 0.0 | 0.00 Modify | 1.4483 | 1.4483 | 1.4483 | 0.0 | 0.25 Other | | 0.1719 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685882 ave 685882 max 685882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685882 Ave neighs/atom = 85.73525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394827277315, Press = 0.443635991611818 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36511.118 -36511.118 -36772.293 -36772.293 252.59857 252.59857 159515.68 159515.68 -91.567306 -91.567306 55000 -36508.271 -36508.271 -36771.598 -36771.598 254.6796 254.6796 159622 159622 -654.89523 -654.89523 Loop time of 577.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 160.321 hours/ns, 1.733 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 | 575.29 | 575.29 | 575.29 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24906 | 0.24906 | 0.24906 | 0.0 | 0.04 Output | 0.0003441 | 0.0003441 | 0.0003441 | 0.0 | 0.00 Modify | 1.4445 | 1.4445 | 1.4445 | 0.0 | 0.25 Other | | 0.1711 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685966 ave 685966 max 685966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685966 Ave neighs/atom = 85.74575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370250324968, Press = 0.414488243182088 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36508.271 -36508.271 -36771.598 -36771.598 254.6796 254.6796 159622 159622 -654.89523 -654.89523 56000 -36512.77 -36512.77 -36776.491 -36776.491 255.0612 255.0612 159569.51 159569.51 -206.75134 -206.75134 Loop time of 574.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 159.556 hours/ns, 1.741 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 | 572.56 | 572.56 | 572.56 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24872 | 0.24872 | 0.24872 | 0.0 | 0.04 Output | 0.00023696 | 0.00023696 | 0.00023696 | 0.0 | 0.00 Modify | 1.4223 | 1.4223 | 1.4223 | 0.0 | 0.25 Other | | 0.1706 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 685880 ave 685880 max 685880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685880 Ave neighs/atom = 85.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357034082628, Press = -0.00558352250989138 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.24 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36512.77 -36512.77 -36776.491 -36776.491 255.0612 255.0612 159569.51 159569.51 -206.75134 -206.75134 57000 -36509.258 -36509.258 -36772.907 -36772.907 254.99172 254.99172 159540.17 159540.17 -341.41072 -341.41072 Loop time of 569.827 on 1 procs for 1000 steps with 8000 atoms Performance: 0.152 ns/day, 158.285 hours/ns, 1.755 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 | 568.02 | 568.02 | 568.02 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24428 | 0.24428 | 0.24428 | 0.0 | 0.04 Output | 0.00030264 | 0.00030264 | 0.00030264 | 0.0 | 0.00 Modify | 1.3942 | 1.3942 | 1.3942 | 0.0 | 0.24 Other | | 0.1677 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 686014 ave 686014 max 686014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686014 Ave neighs/atom = 85.75175 Neighbor list builds = 0 Dangerous builds = 0 159505.004748672 LAMMPS calculation completed