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 = 2.880978 2.880978 2.880978 Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23912.2170404509 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_671124822359_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8124.2527 -8124.2527 -8200 -8200 293.15 293.15 23912.217 23912.217 3383.4795 3383.4795 1000 -8045.708 -8045.708 -8121.8384 -8121.8384 294.63219 294.63219 24200.826 24200.826 -2946.9099 -2946.9099 Loop time of 172.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 48.047 hours/ns, 5.781 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 | 172.38 | 172.38 | 172.38 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.06 Output | 0.00034155 | 0.00034155 | 0.00034155 | 0.0 | 0.00 Modify | 0.4135 | 0.4135 | 0.4135 | 0.0 | 0.24 Other | | 0.06623 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8045.708 -8045.708 -8121.8384 -8121.8384 294.63219 294.63219 24200.826 24200.826 -2946.9099 -2946.9099 2000 -8044.8375 -8044.8375 -8124.4146 -8124.4146 307.97167 307.97167 24142.102 24142.102 1344.3004 1344.3004 Loop time of 171.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.553 hours/ns, 5.841 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 | 170.6 | 170.6 | 170.6 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.06 Output | 0.00021781 | 0.00021781 | 0.00021781 | 0.0 | 0.00 Modify | 0.41869 | 0.41869 | 0.41869 | 0.0 | 0.24 Other | | 0.06688 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206712 ave 206712 max 206712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206712 Ave neighs/atom = 103.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8044.8375 -8044.8375 -8124.4146 -8124.4146 307.97167 307.97167 24142.102 24142.102 1344.3004 1344.3004 3000 -8047.7457 -8047.7457 -8124.0785 -8124.0785 295.41593 295.41593 24178.527 24178.527 -1845.3123 -1845.3123 Loop time of 171.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.569 hours/ns, 5.839 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 | 170.65 | 170.65 | 170.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.06 Output | 0.00021051 | 0.00021051 | 0.00021051 | 0.0 | 0.00 Modify | 0.42447 | 0.42447 | 0.42447 | 0.0 | 0.25 Other | | 0.06728 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 208228 ave 208228 max 208228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208228 Ave neighs/atom = 104.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8047.7457 -8047.7457 -8124.0785 -8124.0785 295.41593 295.41593 24178.527 24178.527 -1845.3123 -1845.3123 4000 -8043.845 -8043.845 -8124.4005 -8124.4005 311.7579 311.7579 24152.024 24152.024 354.0048 354.0048 Loop time of 170.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.360 hours/ns, 5.865 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 | 169.9 | 169.9 | 169.9 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.06 Output | 0.00021036 | 0.00021036 | 0.00021036 | 0.0 | 0.00 Modify | 0.42201 | 0.42201 | 0.42201 | 0.0 | 0.25 Other | | 0.06656 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207200 ave 207200 max 207200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207200 Ave neighs/atom = 103.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8043.845 -8043.845 -8124.4005 -8124.4005 311.7579 311.7579 24152.024 24152.024 354.0048 354.0048 5000 -8048.463 -8048.463 -8121.569 -8121.569 282.92754 282.92754 24162.982 24162.982 -90.119638 -90.119638 Loop time of 172.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.843 hours/ns, 5.806 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.64 | 171.64 | 171.64 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.06 Output | 0.0002588 | 0.0002588 | 0.0002588 | 0.0 | 0.00 Modify | 0.42291 | 0.42291 | 0.42291 | 0.0 | 0.25 Other | | 0.06759 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207726 ave 207726 max 207726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207726 Ave neighs/atom = 103.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.933031562147, Press = -221.598756463285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8048.463 -8048.463 -8121.569 -8121.569 282.92754 282.92754 24162.982 24162.982 -90.119638 -90.119638 6000 -8045.2071 -8045.2071 -8122.8389 -8122.8389 300.4431 300.4431 24145.115 24145.115 918.14631 918.14631 Loop time of 171.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.615 hours/ns, 5.834 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 | 170.8 | 170.8 | 170.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.06 Output | 0.00021352 | 0.00021352 | 0.00021352 | 0.0 | 0.00 Modify | 0.44245 | 0.44245 | 0.44245 | 0.0 | 0.26 Other | | 0.06624 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207664 ave 207664 max 207664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207664 Ave neighs/atom = 103.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.504653065597, Press = -7.42967474046297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8045.2071 -8045.2071 -8122.8389 -8122.8389 300.4431 300.4431 24145.115 24145.115 918.14631 918.14631 7000 -8046.9158 -8046.9158 -8120.9246 -8120.9246 286.4218 286.4218 24219.553 24219.553 -4696.6896 -4696.6896 Loop time of 170.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.243 hours/ns, 5.880 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.46 | 169.46 | 169.46 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.06 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.43828 | 0.43828 | 0.43828 | 0.0 | 0.26 Other | | 0.06629 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207778 ave 207778 max 207778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207778 Ave neighs/atom = 103.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.274344192815, Press = -21.0465141017869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8046.9158 -8046.9158 -8120.9246 -8120.9246 286.4218 286.4218 24219.553 24219.553 -4696.6896 -4696.6896 8000 -8045.4273 -8045.4273 -8120.2693 -8120.2693 289.6465 289.6465 24125.177 24125.177 3036.7421 3036.7421 Loop time of 171.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.517 hours/ns, 5.846 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.44 | 170.44 | 170.44 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.06 Output | 0.00032514 | 0.00032514 | 0.00032514 | 0.0 | 0.00 Modify | 0.44565 | 0.44565 | 0.44565 | 0.0 | 0.26 Other | | 0.06675 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206198 ave 206198 max 206198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206198 Ave neighs/atom = 103.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.94326525688, Press = 6.72302982816744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8045.4273 -8045.4273 -8120.2693 -8120.2693 289.6465 289.6465 24125.177 24125.177 3036.7421 3036.7421 9000 -8044.3938 -8044.3938 -8119.4951 -8119.4951 290.6495 290.6495 24183.022 24183.022 -1318.1301 -1318.1301 Loop time of 164.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.524 ns/day, 45.770 hours/ns, 6.069 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 | 164.18 | 164.18 | 164.18 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.06 Output | 0.00016669 | 0.00016669 | 0.00016669 | 0.0 | 0.00 Modify | 0.42252 | 0.42252 | 0.42252 | 0.0 | 0.26 Other | | 0.0642 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 208008 ave 208008 max 208008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208008 Ave neighs/atom = 104.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.08775108529, Press = -11.2115827261957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8044.3938 -8044.3938 -8119.4951 -8119.4951 290.6495 290.6495 24183.022 24183.022 -1318.1301 -1318.1301 10000 -8046.9061 -8046.9061 -8122.7986 -8122.7986 293.71187 293.71187 24141.53 24141.53 1259.7506 1259.7506 Loop time of 164.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.526 ns/day, 45.664 hours/ns, 6.083 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 | 163.79 | 163.79 | 163.79 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10608 | 0.10608 | 0.10608 | 0.0 | 0.06 Output | 0.00017266 | 0.00017266 | 0.00017266 | 0.0 | 0.00 Modify | 0.42735 | 0.42735 | 0.42735 | 0.0 | 0.26 Other | | 0.06529 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206826 ave 206826 max 206826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206826 Ave neighs/atom = 103.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.576946201429, Press = 3.67641716389312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8046.9061 -8046.9061 -8122.7986 -8122.7986 293.71187 293.71187 24141.53 24141.53 1259.7506 1259.7506 11000 -8043.4827 -8043.4827 -8119.1155 -8119.1155 292.70688 292.70688 24186.146 24186.146 -1451.0848 -1451.0848 Loop time of 172.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.501 ns/day, 47.930 hours/ns, 5.796 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.92 | 171.92 | 171.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.06 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.44876 | 0.44876 | 0.44876 | 0.0 | 0.26 Other | | 0.06715 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207800 ave 207800 max 207800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207800 Ave neighs/atom = 103.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007064906068, Press = -4.92138595246697 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8043.4827 -8043.4827 -8119.1155 -8119.1155 292.70688 292.70688 24186.146 24186.146 -1451.0848 -1451.0848 12000 -8048.8777 -8048.8777 -8122.915 -8122.915 286.5322 286.5322 24135.18 24135.18 1786.0042 1786.0042 Loop time of 171.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.587 hours/ns, 5.837 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 | 170.69 | 170.69 | 170.69 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.06 Output | 0.00020489 | 0.00020489 | 0.00020489 | 0.0 | 0.00 Modify | 0.44608 | 0.44608 | 0.44608 | 0.0 | 0.26 Other | | 0.06653 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206798 ave 206798 max 206798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206798 Ave neighs/atom = 103.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04828060832, Press = 6.53864790863304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8048.8777 -8048.8777 -8122.915 -8122.915 286.5322 286.5322 24135.18 24135.18 1786.0042 1786.0042 13000 -8045.4815 -8045.4815 -8121.3732 -8121.3732 293.7085 293.7085 24179.605 24179.605 -1488.9285 -1488.9285 Loop time of 171.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.651 hours/ns, 5.829 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 | 170.92 | 170.92 | 170.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 0.06 Output | 0.00021056 | 0.00021056 | 0.00021056 | 0.0 | 0.00 Modify | 0.44406 | 0.44406 | 0.44406 | 0.0 | 0.26 Other | | 0.06727 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 208118 ave 208118 max 208118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208118 Ave neighs/atom = 104.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829212346843, Press = -9.38539374275924 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8045.4815 -8045.4815 -8121.3732 -8121.3732 293.7085 293.7085 24179.605 24179.605 -1488.9285 -1488.9285 14000 -8046.9068 -8046.9068 -8123.3707 -8123.3707 295.92306 295.92306 24153.601 24153.601 366.10596 366.10596 Loop time of 170.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.506 ns/day, 47.420 hours/ns, 5.858 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 | 170.1 | 170.1 | 170.1 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.06 Output | 0.00021135 | 0.00021135 | 0.00021135 | 0.0 | 0.00 Modify | 0.43993 | 0.43993 | 0.43993 | 0.0 | 0.26 Other | | 0.06605 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207030 ave 207030 max 207030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207030 Ave neighs/atom = 103.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808531789266, Press = 6.19349571860705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8046.9068 -8046.9068 -8123.3707 -8123.3707 295.92306 295.92306 24153.601 24153.601 366.10596 366.10596 15000 -8046.2364 -8046.2364 -8123.3573 -8123.3573 298.46593 298.46593 24160.105 24160.105 -162.92985 -162.92985 Loop time of 169.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.148 hours/ns, 5.892 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.12 | 169.12 | 169.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.06 Output | 0.00021319 | 0.00021319 | 0.00021319 | 0.0 | 0.00 Modify | 0.43526 | 0.43526 | 0.43526 | 0.0 | 0.26 Other | | 0.06583 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207830 ave 207830 max 207830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207830 Ave neighs/atom = 103.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.013476233648, Press = -6.23860096450214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8046.2364 -8046.2364 -8123.3573 -8123.3573 298.46593 298.46593 24160.105 24160.105 -162.92985 -162.92985 16000 -8041.8979 -8041.8979 -8118.312 -8118.312 295.73039 295.73039 24179.048 24179.048 -584.77441 -584.77441 Loop time of 172.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.815 hours/ns, 5.809 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.52 | 171.52 | 171.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.06 Output | 0.00016951 | 0.00016951 | 0.00016951 | 0.0 | 0.00 Modify | 0.44055 | 0.44055 | 0.44055 | 0.0 | 0.26 Other | | 0.06648 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207602 ave 207602 max 207602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207602 Ave neighs/atom = 103.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132544974233, Press = 5.20367552352011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8041.8979 -8041.8979 -8118.312 -8118.312 295.73039 295.73039 24179.048 24179.048 -584.77441 -584.77441 17000 -8047.4021 -8047.4021 -8123.7481 -8123.7481 295.46705 295.46705 24148.136 24148.136 598.90382 598.90382 Loop time of 158.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.136 hours/ns, 6.294 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.32 | 158.32 | 158.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 0.06 Output | 0.00016953 | 0.00016953 | 0.00016953 | 0.0 | 0.00 Modify | 0.40511 | 0.40511 | 0.40511 | 0.0 | 0.25 Other | | 0.06356 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206616 ave 206616 max 206616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206616 Ave neighs/atom = 103.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271119674584, Press = -5.04156672257015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8047.4021 -8047.4021 -8123.7481 -8123.7481 295.46705 295.46705 24148.136 24148.136 598.90382 598.90382 18000 -8043.5038 -8043.5038 -8120.6403 -8120.6403 298.52595 298.52595 24175.442 24175.442 -792.13733 -792.13733 Loop time of 168.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.895 hours/ns, 5.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.22 | 168.22 | 168.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.06 Output | 0.00023145 | 0.00023145 | 0.00023145 | 0.0 | 0.00 Modify | 0.43308 | 0.43308 | 0.43308 | 0.0 | 0.26 Other | | 0.06574 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207808 ave 207808 max 207808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207808 Ave neighs/atom = 103.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427404312251, Press = 1.75928664177388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8043.5038 -8043.5038 -8120.6403 -8120.6403 298.52595 298.52595 24175.442 24175.442 -792.13733 -792.13733 19000 -8046.164 -8046.164 -8122.2733 -8122.2733 294.55082 294.55082 24155.9 24155.9 339.00118 339.00118 Loop time of 168.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.681 hours/ns, 5.951 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.45 | 167.45 | 167.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 0.06 Output | 0.00029611 | 0.00029611 | 0.00029611 | 0.0 | 0.00 Modify | 0.43326 | 0.43326 | 0.43326 | 0.0 | 0.26 Other | | 0.06447 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206892 ave 206892 max 206892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206892 Ave neighs/atom = 103.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.292446277832, Press = -1.92240470931745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8046.164 -8046.164 -8122.2733 -8122.2733 294.55082 294.55082 24155.9 24155.9 339.00118 339.00118 20000 -8047.6252 -8047.6252 -8121.1652 -8121.1652 284.60742 284.60742 24163.228 24163.228 -224.6744 -224.6744 Loop time of 171.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.504 ns/day, 47.610 hours/ns, 5.834 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.78 | 170.78 | 170.78 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.06 Output | 0.00016745 | 0.00016745 | 0.00016745 | 0.0 | 0.00 Modify | 0.44245 | 0.44245 | 0.44245 | 0.0 | 0.26 Other | | 0.06574 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207512 ave 207512 max 207512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207512 Ave neighs/atom = 103.756 Neighbor list builds = 0 Dangerous builds = 0 24160.8795728254 LAMMPS calculation completed 5.05894616253056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8027.709 -8027.709 -8110.1482 -8110.1482 319.04829 319.04829 24242.035 24242.035 -3708.2754 -3708.2754 21000 -8024.6121 -8024.6121 -8109.411 -8109.411 328.1808 328.1808 24223.131 24223.131 -1659.7473 -1659.7473 Loop time of 175.404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.723 hours/ns, 5.701 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 | 174.78 | 174.78 | 174.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.06 Output | 0.00016765 | 0.00016765 | 0.00016765 | 0.0 | 0.00 Modify | 0.44592 | 0.44592 | 0.44592 | 0.0 | 0.25 Other | | 0.06649 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205144 ave 205144 max 205144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205144 Ave neighs/atom = 102.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.882854445111, Press = -0.624433784171977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8024.6121 -8024.6121 -8109.411 -8109.411 328.1808 328.1808 24223.131 24223.131 -1659.7473 -1659.7473 22000 -8025.0564 -8025.0564 -8110.3126 -8110.3126 329.95037 329.95037 24201.738 24201.738 -44.863562 -44.863562 Loop time of 176.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.963 hours/ns, 5.673 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 | 175.64 | 175.64 | 175.64 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10958 | 0.10958 | 0.10958 | 0.0 | 0.06 Output | 0.00016803 | 0.00016803 | 0.00016803 | 0.0 | 0.00 Modify | 0.44733 | 0.44733 | 0.44733 | 0.0 | 0.25 Other | | 0.06668 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205658 ave 205658 max 205658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205658 Ave neighs/atom = 102.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.644195348642, Press = -1.33471144964655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8025.0564 -8025.0564 -8110.3126 -8110.3126 329.95037 329.95037 24201.738 24201.738 -44.863562 -44.863562 23000 -8025.535 -8025.535 -8112.1129 -8112.1129 335.0653 335.0653 24182.649 24182.649 756.37855 756.37855 Loop time of 176.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.040 hours/ns, 5.664 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 | 175.92 | 175.92 | 175.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.44777 | 0.44777 | 0.44777 | 0.0 | 0.25 Other | | 0.0661 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205792 ave 205792 max 205792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205792 Ave neighs/atom = 102.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538429031522, Press = -0.871199841445569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8025.535 -8025.535 -8112.1129 -8112.1129 335.0653 335.0653 24182.649 24182.649 756.37855 756.37855 24000 -8025.1161 -8025.1161 -8110.5818 -8110.5818 330.76105 330.76105 24168.872 24168.872 2296.845 2296.845 Loop time of 168.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.761 hours/ns, 5.940 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 | 167.76 | 167.76 | 167.76 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10573 | 0.10573 | 0.10573 | 0.0 | 0.06 Output | 0.00021955 | 0.00021955 | 0.00021955 | 0.0 | 0.00 Modify | 0.4171 | 0.4171 | 0.4171 | 0.0 | 0.25 Other | | 0.06298 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206442 ave 206442 max 206442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206442 Ave neighs/atom = 103.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320564540299, Press = 2.4297415979018 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8025.1161 -8025.1161 -8110.5818 -8110.5818 330.76105 330.76105 24168.872 24168.872 2296.845 2296.845 25000 -8026.952 -8026.952 -8111.8692 -8111.8692 328.63835 328.63835 24192.9 24192.9 102.6034 102.6034 Loop time of 151.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.149 hours/ns, 6.590 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 | 151.22 | 151.22 | 151.22 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097046 | 0.097046 | 0.097046 | 0.0 | 0.06 Output | 0.00017101 | 0.00017101 | 0.00017101 | 0.0 | 0.00 Modify | 0.36059 | 0.36059 | 0.36059 | 0.0 | 0.24 Other | | 0.05805 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206432 ave 206432 max 206432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206432 Ave neighs/atom = 103.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.281210381566, Press = 3.48049144561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8026.952 -8026.952 -8111.8692 -8111.8692 328.63835 328.63835 24192.9 24192.9 102.6034 102.6034 26000 -8019.9687 -8019.9687 -8109.0273 -8109.0273 344.66603 344.66603 24232.656 24232.656 -2362.8008 -2362.8008 Loop time of 171.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.557 hours/ns, 5.841 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 | 170.61 | 170.61 | 170.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.06 Output | 0.00025325 | 0.00025325 | 0.00025325 | 0.0 | 0.00 Modify | 0.42667 | 0.42667 | 0.42667 | 0.0 | 0.25 Other | | 0.06398 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206104 ave 206104 max 206104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206104 Ave neighs/atom = 103.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310323078904, Press = 2.41030432934109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8019.9687 -8019.9687 -8109.0273 -8109.0273 344.66603 344.66603 24232.656 24232.656 -2362.8008 -2362.8008 27000 -8026.7411 -8026.7411 -8110.5758 -8110.5758 324.44904 324.44904 24227.485 24227.485 -2686.2757 -2686.2757 Loop time of 177.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.324 hours/ns, 5.632 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.94 | 176.94 | 176.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.06 Output | 0.00023228 | 0.00023228 | 0.00023228 | 0.0 | 0.00 Modify | 0.44894 | 0.44894 | 0.44894 | 0.0 | 0.25 Other | | 0.06584 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205134 ave 205134 max 205134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205134 Ave neighs/atom = 102.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417837665349, Press = -0.0478421430829357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8026.7411 -8026.7411 -8110.5758 -8110.5758 324.44904 324.44904 24227.485 24227.485 -2686.2757 -2686.2757 28000 -8023.7551 -8023.7551 -8108.9093 -8108.9093 329.55573 329.55573 24212.408 24212.408 -1024.7539 -1024.7539 Loop time of 175.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.660 hours/ns, 5.709 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 | 174.56 | 174.56 | 174.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.06 Output | 0.00020193 | 0.00020193 | 0.00020193 | 0.0 | 0.00 Modify | 0.43952 | 0.43952 | 0.43952 | 0.0 | 0.25 Other | | 0.0667 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205288 ave 205288 max 205288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205288 Ave neighs/atom = 102.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437687770327, Press = -0.950938256991397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8023.7551 -8023.7551 -8108.9093 -8108.9093 329.55573 329.55573 24212.408 24212.408 -1024.7539 -1024.7539 29000 -8027.5602 -8027.5602 -8110.8899 -8110.8899 322.49457 322.49457 24198.907 24198.907 -299.31034 -299.31034 Loop time of 177.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.241 hours/ns, 5.641 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.65 | 176.65 | 176.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.06 Output | 0.0002112 | 0.0002112 | 0.0002112 | 0.0 | 0.00 Modify | 0.44367 | 0.44367 | 0.44367 | 0.0 | 0.25 Other | | 0.06705 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205466 ave 205466 max 205466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205466 Ave neighs/atom = 102.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432027919727, Press = -1.57163703992973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8027.5602 -8027.5602 -8110.8899 -8110.8899 322.49457 322.49457 24198.907 24198.907 -299.31034 -299.31034 30000 -8025.227 -8025.227 -8111.6622 -8111.6622 334.51324 334.51324 24192.146 24192.146 167.66096 167.66096 Loop time of 177.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.250 hours/ns, 5.640 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.68 | 176.68 | 176.68 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.06 Output | 0.00016723 | 0.00016723 | 0.00016723 | 0.0 | 0.00 Modify | 0.44818 | 0.44818 | 0.44818 | 0.0 | 0.25 Other | | 0.06623 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205872 ave 205872 max 205872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205872 Ave neighs/atom = 102.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498596596808, Press = -1.67327000781372 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8025.227 -8025.227 -8111.6622 -8111.6622 334.51324 334.51324 24192.146 24192.146 167.66096 167.66096 31000 -8020.6887 -8020.6887 -8108.5174 -8108.5174 339.90597 339.90597 24189.211 24189.211 1026.7808 1026.7808 Loop time of 177.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.259 hours/ns, 5.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.71 | 176.71 | 176.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 0.06 Output | 0.00026179 | 0.00026179 | 0.00026179 | 0.0 | 0.00 Modify | 0.44693 | 0.44693 | 0.44693 | 0.0 | 0.25 Other | | 0.06667 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206010 ave 206010 max 206010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206010 Ave neighs/atom = 103.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551278289021, Press = -0.949949337661492 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8020.6887 -8020.6887 -8108.5174 -8108.5174 339.90597 339.90597 24189.211 24189.211 1026.7808 1026.7808 32000 -8025.9853 -8025.9853 -8111.5143 -8111.5143 331.00605 331.00605 24141.974 24141.974 4098.6054 4098.6054 Loop time of 176.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.005 hours/ns, 5.668 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 | 175.8 | 175.8 | 175.8 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.06 Output | 0.00016784 | 0.00016784 | 0.00016784 | 0.0 | 0.00 Modify | 0.44551 | 0.44551 | 0.44551 | 0.0 | 0.25 Other | | 0.06661 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205956 ave 205956 max 205956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205956 Ave neighs/atom = 102.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.618364202479, Press = -0.729287144027869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8025.9853 -8025.9853 -8111.5143 -8111.5143 331.00605 331.00605 24141.974 24141.974 4098.6054 4098.6054 33000 -8025 -8025 -8111.2206 -8111.2206 333.68252 333.68252 24148.057 24148.057 3493.8998 3493.8998 Loop time of 176.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.894 hours/ns, 5.681 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 | 175.4 | 175.4 | 175.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.06 Output | 0.00017112 | 0.00017112 | 0.00017112 | 0.0 | 0.00 Modify | 0.44269 | 0.44269 | 0.44269 | 0.0 | 0.25 Other | | 0.06622 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206974 ave 206974 max 206974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206974 Ave neighs/atom = 103.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636389087494, Press = 1.53957189284931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8025 -8025 -8111.2206 -8111.2206 333.68252 333.68252 24148.057 24148.057 3493.8998 3493.8998 34000 -8023.3782 -8023.3782 -8107.2797 -8107.2797 324.7075 324.7075 24186.55 24186.55 1581.4324 1581.4324 Loop time of 162.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.101 hours/ns, 6.159 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 | 161.8 | 161.8 | 161.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.102 | 0.102 | 0.102 | 0.0 | 0.06 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.39489 | 0.39489 | 0.39489 | 0.0 | 0.24 Other | | 0.06098 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206806 ave 206806 max 206806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206806 Ave neighs/atom = 103.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599119313855, Press = 2.36737616685007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8023.3782 -8023.3782 -8107.2797 -8107.2797 324.7075 324.7075 24186.55 24186.55 1581.4324 1581.4324 35000 -8022.5456 -8022.5456 -8108.9575 -8108.9575 334.42292 334.42292 24218.172 24218.172 -1298.0647 -1298.0647 Loop time of 169.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.959 hours/ns, 5.915 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 | 168.46 | 168.46 | 168.46 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.06 Output | 0.00021073 | 0.00021073 | 0.00021073 | 0.0 | 0.00 Modify | 0.41971 | 0.41971 | 0.41971 | 0.0 | 0.25 Other | | 0.06351 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205988 ave 205988 max 205988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205988 Ave neighs/atom = 102.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.602740439521, Press = 1.26155822954598 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8022.5456 -8022.5456 -8108.9575 -8108.9575 334.42292 334.42292 24218.172 24218.172 -1298.0647 -1298.0647 36000 -8024.2292 -8024.2292 -8110.0813 -8110.0813 332.25619 332.25619 24229.19 24229.19 -2390.0512 -2390.0512 Loop time of 177.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.260 hours/ns, 5.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.71 | 176.71 | 176.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.06 Output | 0.00021365 | 0.00021365 | 0.00021365 | 0.0 | 0.00 Modify | 0.44593 | 0.44593 | 0.44593 | 0.0 | 0.25 Other | | 0.06655 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205568 ave 205568 max 205568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205568 Ave neighs/atom = 102.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.596064773351, Press = 0.501396695338876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8024.2292 -8024.2292 -8110.0813 -8110.0813 332.25619 332.25619 24229.19 24229.19 -2390.0512 -2390.0512 37000 -8025.956 -8025.956 -8112.5603 -8112.5603 335.16738 335.16738 24225.217 24225.217 -2448.8958 -2448.8958 Loop time of 165.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.998 hours/ns, 6.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.01 | 165.01 | 165.01 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.06 Output | 0.0001681 | 0.0001681 | 0.0001681 | 0.0 | 0.00 Modify | 0.41239 | 0.41239 | 0.41239 | 0.0 | 0.25 Other | | 0.06353 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205164 ave 205164 max 205164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205164 Ave neighs/atom = 102.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.681383392149, Press = -1.39039981111066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8025.956 -8025.956 -8112.5603 -8112.5603 335.16738 335.16738 24225.217 24225.217 -2448.8958 -2448.8958 38000 -8023.1084 -8023.1084 -8110.3501 -8110.3501 337.63433 337.63433 24214.409 24214.409 -1199.8728 -1199.8728 Loop time of 161.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.882 hours/ns, 6.189 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 | 161.02 | 161.02 | 161.02 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 0.06 Output | 0.00021703 | 0.00021703 | 0.00021703 | 0.0 | 0.00 Modify | 0.39375 | 0.39375 | 0.39375 | 0.0 | 0.24 Other | | 0.06229 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205486 ave 205486 max 205486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205486 Ave neighs/atom = 102.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.693530200398, Press = -2.15791300612953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8023.1084 -8023.1084 -8110.3501 -8110.3501 337.63433 337.63433 24214.409 24214.409 -1199.8728 -1199.8728 39000 -8022.4979 -8022.4979 -8110.141 -8110.141 339.1879 339.1879 24171.061 24171.061 2364.6081 2364.6081 Loop time of 177.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.230 hours/ns, 5.642 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.6 | 176.6 | 176.6 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.06 Output | 0.00023128 | 0.00023128 | 0.00023128 | 0.0 | 0.00 Modify | 0.44991 | 0.44991 | 0.44991 | 0.0 | 0.25 Other | | 0.06634 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205574 ave 205574 max 205574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205574 Ave neighs/atom = 102.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.712772568593, Press = -3.99774607604414 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8022.4979 -8022.4979 -8110.141 -8110.141 339.1879 339.1879 24171.061 24171.061 2364.6081 2364.6081 40000 -8026.2413 -8026.2413 -8111.6082 -8111.6082 330.37905 330.37905 24160.554 24160.554 2760.7061 2760.7061 Loop time of 153.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.552 hours/ns, 6.528 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 | 152.66 | 152.66 | 152.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099287 | 0.099287 | 0.099287 | 0.0 | 0.06 Output | 0.00017001 | 0.00017001 | 0.00017001 | 0.0 | 0.00 Modify | 0.36772 | 0.36772 | 0.36772 | 0.0 | 0.24 Other | | 0.05966 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206344 ave 206344 max 206344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206344 Ave neighs/atom = 103.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.794238215117, Press = -0.417910387189651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8026.2413 -8026.2413 -8111.6082 -8111.6082 330.37905 330.37905 24160.554 24160.554 2760.7061 2760.7061 41000 -8024.0736 -8024.0736 -8111.1149 -8111.1149 336.85879 336.85879 24171.992 24171.992 2044.817 2044.817 Loop time of 151.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.188 hours/ns, 6.584 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 | 151.36 | 151.36 | 151.36 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097847 | 0.097847 | 0.097847 | 0.0 | 0.06 Output | 0.00017069 | 0.00017069 | 0.00017069 | 0.0 | 0.00 Modify | 0.36075 | 0.36075 | 0.36075 | 0.0 | 0.24 Other | | 0.05933 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206722 ave 206722 max 206722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206722 Ave neighs/atom = 103.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.799335436948, Press = 0.466847493644955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8024.0736 -8024.0736 -8111.1149 -8111.1149 336.85879 336.85879 24171.992 24171.992 2044.817 2044.817 42000 -8024.7698 -8024.7698 -8112.3227 -8112.3227 338.83858 338.83858 24187.434 24187.434 586.04939 586.04939 Loop time of 151.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.067 hours/ns, 6.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.92 | 150.92 | 150.92 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097136 | 0.097136 | 0.097136 | 0.0 | 0.06 Output | 0.00017125 | 0.00017125 | 0.00017125 | 0.0 | 0.00 Modify | 0.36007 | 0.36007 | 0.36007 | 0.0 | 0.24 Other | | 0.05924 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206620 ave 206620 max 206620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206620 Ave neighs/atom = 103.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.695146796818, Press = 1.13881000633709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8024.7698 -8024.7698 -8112.3227 -8112.3227 338.83858 338.83858 24187.434 24187.434 586.04939 586.04939 43000 -8027.8711 -8027.8711 -8113.1887 -8113.1887 330.1881 330.1881 24193.952 24193.952 -270.90324 -270.90324 Loop time of 153.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.609 hours/ns, 6.519 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 | 152.87 | 152.87 | 152.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098005 | 0.098005 | 0.098005 | 0.0 | 0.06 Output | 0.00021642 | 0.00021642 | 0.00021642 | 0.0 | 0.00 Modify | 0.36688 | 0.36688 | 0.36688 | 0.0 | 0.24 Other | | 0.05841 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206406 ave 206406 max 206406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206406 Ave neighs/atom = 103.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658232093763, Press = 1.5470198469782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8027.8711 -8027.8711 -8113.1887 -8113.1887 330.1881 330.1881 24193.952 24193.952 -270.90324 -270.90324 44000 -8021.7273 -8021.7273 -8108.67 -8108.67 336.47746 336.47746 24239.718 24239.718 -2815.4336 -2815.4336 Loop time of 175.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.853 hours/ns, 5.686 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 | 175.25 | 175.25 | 175.25 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.06 Output | 0.00016913 | 0.00016913 | 0.00016913 | 0.0 | 0.00 Modify | 0.44318 | 0.44318 | 0.44318 | 0.0 | 0.25 Other | | 0.06523 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206172 ave 206172 max 206172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206172 Ave neighs/atom = 103.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.62144856671, Press = 2.26635459597681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8021.7273 -8021.7273 -8108.67 -8108.67 336.47746 336.47746 24239.718 24239.718 -2815.4336 -2815.4336 45000 -8028.2471 -8028.2471 -8112.87 -8112.87 327.49917 327.49917 24239.657 24239.657 -3950.6454 -3950.6454 Loop time of 173.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.197 hours/ns, 5.763 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 | 172.9 | 172.9 | 172.9 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.06 Output | 0.00020895 | 0.00020895 | 0.00020895 | 0.0 | 0.00 Modify | 0.43779 | 0.43779 | 0.43779 | 0.0 | 0.25 Other | | 0.06464 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205100 ave 205100 max 205100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205100 Ave neighs/atom = 102.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.593967751286, Press = 0.11047189416247 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8028.2471 -8028.2471 -8112.87 -8112.87 327.49917 327.49917 24239.657 24239.657 -3950.6454 -3950.6454 46000 -8023.2254 -8023.2254 -8108.6786 -8108.6786 330.71262 330.71262 24226.665 24226.665 -2037.3087 -2037.3087 Loop time of 158.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.546 ns/day, 43.968 hours/ns, 6.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.74 | 157.74 | 157.74 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.06 Output | 0.00017058 | 0.00017058 | 0.00017058 | 0.0 | 0.00 Modify | 0.38275 | 0.38275 | 0.38275 | 0.0 | 0.24 Other | | 0.05998 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205510 ave 205510 max 205510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205510 Ave neighs/atom = 102.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.565367168916, Press = -1.01378715154667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8023.2254 -8023.2254 -8108.6786 -8108.6786 330.71262 330.71262 24226.665 24226.665 -2037.3087 -2037.3087 47000 -8025.6241 -8025.6241 -8112.0945 -8112.0945 334.64947 334.64947 24201.647 24201.647 -454.59452 -454.59452 Loop time of 177.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.325 hours/ns, 5.632 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.94 | 176.94 | 176.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.06 Output | 0.00017608 | 0.00017608 | 0.00017608 | 0.0 | 0.00 Modify | 0.45023 | 0.45023 | 0.45023 | 0.0 | 0.25 Other | | 0.06599 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205284 ave 205284 max 205284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205284 Ave neighs/atom = 102.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.579405296857, Press = -1.05742657634542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8025.6241 -8025.6241 -8112.0945 -8112.0945 334.64947 334.64947 24201.647 24201.647 -454.59452 -454.59452 48000 -8020.229 -8020.229 -8108.0354 -8108.0354 339.81959 339.81959 24197.213 24197.213 801.59099 801.59099 Loop time of 169.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.103 hours/ns, 5.897 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.98 | 168.98 | 168.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.06 Output | 0.00016986 | 0.00016986 | 0.00016986 | 0.0 | 0.00 Modify | 0.42162 | 0.42162 | 0.42162 | 0.0 | 0.25 Other | | 0.06421 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205876 ave 205876 max 205876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205876 Ave neighs/atom = 102.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636463395505, Press = -1.54053931952995 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8020.229 -8020.229 -8108.0354 -8108.0354 339.81959 339.81959 24197.213 24197.213 801.59099 801.59099 49000 -8025.6192 -8025.6192 -8111.4329 -8111.4329 332.10786 332.10786 24161.465 24161.465 2618.4695 2618.4695 Loop time of 175.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.630 hours/ns, 5.712 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.46 | 174.46 | 174.46 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.06 Output | 0.00026197 | 0.00026197 | 0.00026197 | 0.0 | 0.00 Modify | 0.43813 | 0.43813 | 0.43813 | 0.0 | 0.25 Other | | 0.06486 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205788 ave 205788 max 205788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205788 Ave neighs/atom = 102.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.652477711552, Press = -0.00430129995871862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8025.6192 -8025.6192 -8111.4329 -8111.4329 332.10786 332.10786 24161.465 24161.465 2618.4695 2618.4695 50000 -8021.737 -8021.737 -8108.9065 -8108.9065 337.35492 337.35492 24168.496 24168.496 2842.6972 2842.6972 Loop time of 177.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.226 hours/ns, 5.643 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.59 | 176.59 | 176.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.06 Output | 0.00017006 | 0.00017006 | 0.00017006 | 0.0 | 0.00 Modify | 0.44611 | 0.44611 | 0.44611 | 0.0 | 0.25 Other | | 0.06596 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206762 ave 206762 max 206762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206762 Ave neighs/atom = 103.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658228520431, Press = 1.00526781303637 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8021.737 -8021.737 -8108.9065 -8108.9065 337.35492 337.35492 24168.496 24168.496 2842.6972 2842.6972 51000 -8027.5386 -8027.5386 -8110.8656 -8110.8656 322.48399 322.48399 24185.883 24185.883 771.74902 771.74902 Loop time of 169.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 47.002 hours/ns, 5.910 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 | 168.62 | 168.62 | 168.62 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.06 Output | 0.00028864 | 0.00028864 | 0.00028864 | 0.0 | 0.00 Modify | 0.41788 | 0.41788 | 0.41788 | 0.0 | 0.25 Other | | 0.06318 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206546 ave 206546 max 206546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206546 Ave neighs/atom = 103.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.659807775933, Press = 1.31104104242833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8027.5386 -8027.5386 -8110.8656 -8110.8656 322.48399 322.48399 24185.883 24185.883 771.74902 771.74902 52000 -8024.8796 -8024.8796 -8109.9046 -8109.9046 329.05536 329.05536 24206.912 24206.912 -711.41659 -711.41659 Loop time of 177.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.486 ns/day, 49.333 hours/ns, 5.631 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.98 | 176.98 | 176.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.06 Output | 0.00017068 | 0.00017068 | 0.00017068 | 0.0 | 0.00 Modify | 0.44521 | 0.44521 | 0.44521 | 0.0 | 0.25 Other | | 0.06617 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206252 ave 206252 max 206252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206252 Ave neighs/atom = 103.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.657511678266, Press = 0.756412136063923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8024.8796 -8024.8796 -8109.9046 -8109.9046 329.05536 329.05536 24206.912 24206.912 -711.41659 -711.41659 53000 -8022.0804 -8022.0804 -8109.6244 -8109.6244 338.80439 338.80439 24225.084 24225.084 -1758.2761 -1758.2761 Loop time of 177.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.213 hours/ns, 5.644 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.55 | 176.55 | 176.55 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.06 Output | 0.0002139 | 0.0002139 | 0.0002139 | 0.0 | 0.00 Modify | 0.44477 | 0.44477 | 0.44477 | 0.0 | 0.25 Other | | 0.06638 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205734 ave 205734 max 205734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205734 Ave neighs/atom = 102.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63500120465, Press = 0.2484228696934 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8022.0804 -8022.0804 -8109.6244 -8109.6244 338.80439 338.80439 24225.084 24225.084 -1758.2761 -1758.2761 54000 -8024.259 -8024.259 -8109.5781 -8109.5781 330.19364 330.19364 24235.548 24235.548 -2676.0784 -2676.0784 Loop time of 160.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.668 hours/ns, 6.219 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 | 160.24 | 160.24 | 160.24 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.06 Output | 0.00017113 | 0.00017113 | 0.00017113 | 0.0 | 0.00 Modify | 0.39641 | 0.39641 | 0.39641 | 0.0 | 0.25 Other | | 0.06124 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205420 ave 205420 max 205420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205420 Ave neighs/atom = 102.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.638978075605, Press = -0.51718985718285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8024.259 -8024.259 -8109.5781 -8109.5781 330.19364 330.19364 24235.548 24235.548 -2676.0784 -2676.0784 55000 -8025.393 -8025.393 -8110.7059 -8110.7059 330.16982 330.16982 24228.917 24228.917 -2352.0604 -2352.0604 Loop time of 150.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.830 hours/ns, 6.641 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 | 150.07 | 150.07 | 150.07 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096873 | 0.096873 | 0.096873 | 0.0 | 0.06 Output | 0.00017038 | 0.00017038 | 0.00017038 | 0.0 | 0.00 Modify | 0.35893 | 0.35893 | 0.35893 | 0.0 | 0.24 Other | | 0.05851 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205224 ave 205224 max 205224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205224 Ave neighs/atom = 102.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.691487938818, Press = -1.89480326553278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8025.393 -8025.393 -8110.7059 -8110.7059 330.16982 330.16982 24228.917 24228.917 -2352.0604 -2352.0604 56000 -8022.2282 -8022.2282 -8110.4206 -8110.4206 341.3137 341.3137 24200.203 24200.203 81.180115 81.180115 Loop time of 166.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.518 ns/day, 46.334 hours/ns, 5.995 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 | 166.22 | 166.22 | 166.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.06 Output | 0.00016754 | 0.00016754 | 0.00016754 | 0.0 | 0.00 Modify | 0.40901 | 0.40901 | 0.40901 | 0.0 | 0.25 Other | | 0.06275 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205264 ave 205264 max 205264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205264 Ave neighs/atom = 102.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.714962315959, Press = -1.29700201490168 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8022.2282 -8022.2282 -8110.4206 -8110.4206 341.3137 341.3137 24200.203 24200.203 81.180115 81.180115 57000 -8024.8685 -8024.8685 -8112.6623 -8112.6623 339.77113 339.77113 24178.071 24178.071 1420.2054 1420.2054 Loop time of 160.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.615 hours/ns, 6.226 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 | 160.06 | 160.06 | 160.06 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 0.06 Output | 0.00016811 | 0.00016811 | 0.00016811 | 0.0 | 0.00 Modify | 0.39087 | 0.39087 | 0.39087 | 0.0 | 0.24 Other | | 0.06055 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205798 ave 205798 max 205798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205798 Ave neighs/atom = 102.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.736452128761, Press = -0.653938693915061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8024.8685 -8024.8685 -8112.6623 -8112.6623 339.77113 339.77113 24178.071 24178.071 1420.2054 1420.2054 58000 -8024.7028 -8024.7028 -8111.4424 -8111.4424 335.69104 335.69104 24170.703 24170.703 2316.0285 2316.0285 Loop time of 161.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.819 hours/ns, 6.198 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 | 160.79 | 160.79 | 160.79 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 0.06 Output | 0.00016743 | 0.00016743 | 0.00016743 | 0.0 | 0.00 Modify | 0.39352 | 0.39352 | 0.39352 | 0.0 | 0.24 Other | | 0.06118 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206688 ave 206688 max 206688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206688 Ave neighs/atom = 103.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.724710551444, Press = 0.00267741392954631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8024.7028 -8024.7028 -8111.4424 -8111.4424 335.69104 335.69104 24170.703 24170.703 2316.0285 2316.0285 59000 -8026.693 -8026.693 -8111.6548 -8111.6548 328.81102 328.81102 24170.09 24170.09 1880.5757 1880.5757 Loop time of 150.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.797 hours/ns, 6.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.95 | 149.95 | 149.95 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094708 | 0.094708 | 0.094708 | 0.0 | 0.06 Output | 0.00016932 | 0.00016932 | 0.00016932 | 0.0 | 0.00 Modify | 0.35959 | 0.35959 | 0.35959 | 0.0 | 0.24 Other | | 0.05871 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206632 ave 206632 max 206632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206632 Ave neighs/atom = 103.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.706740488416, Press = 1.06799739766936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8026.693 -8026.693 -8111.6548 -8111.6548 328.81102 328.81102 24170.09 24170.09 1880.5757 1880.5757 60000 -8025.1071 -8025.1071 -8112.2818 -8112.2818 337.37497 337.37497 24190.717 24190.717 415.1642 415.1642 Loop time of 150.613 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.837 hours/ns, 6.640 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 | 150.1 | 150.1 | 150.1 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096253 | 0.096253 | 0.096253 | 0.0 | 0.06 Output | 0.00017177 | 0.00017177 | 0.00017177 | 0.0 | 0.00 Modify | 0.3594 | 0.3594 | 0.3594 | 0.0 | 0.24 Other | | 0.05808 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206492 ave 206492 max 206492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206492 Ave neighs/atom = 103.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.737080082477, Press = 1.57319932686282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8025.1071 -8025.1071 -8112.2818 -8112.2818 337.37497 337.37497 24190.717 24190.717 415.1642 415.1642 61000 -8025.1472 -8025.1472 -8110.9144 -8110.9144 331.92817 331.92817 24222.022 24222.022 -1934.756 -1934.756 Loop time of 164.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.526 ns/day, 45.631 hours/ns, 6.088 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 | 163.7 | 163.7 | 163.7 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10356 | 0.10356 | 0.10356 | 0.0 | 0.06 Output | 0.00021096 | 0.00021096 | 0.00021096 | 0.0 | 0.00 Modify | 0.40256 | 0.40256 | 0.40256 | 0.0 | 0.25 Other | | 0.06197 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206332 ave 206332 max 206332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206332 Ave neighs/atom = 103.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.760170426368, Press = 1.36734555301364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8025.1472 -8025.1472 -8110.9144 -8110.9144 331.92817 331.92817 24222.022 24222.022 -1934.756 -1934.756 62000 -8029.3554 -8029.3554 -8111.9246 -8111.9246 319.55157 319.55157 24221.249 24221.249 -2159.9185 -2159.9185 Loop time of 150.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.729 hours/ns, 6.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.71 | 149.71 | 149.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094893 | 0.094893 | 0.094893 | 0.0 | 0.06 Output | 0.00016896 | 0.00016896 | 0.00016896 | 0.0 | 0.00 Modify | 0.35867 | 0.35867 | 0.35867 | 0.0 | 0.24 Other | | 0.05977 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205598 ave 205598 max 205598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205598 Ave neighs/atom = 102.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.749266041156, Press = 0.38592716815333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8029.3554 -8029.3554 -8111.9246 -8111.9246 319.55157 319.55157 24221.249 24221.249 -2159.9185 -2159.9185 63000 -8024.0875 -8024.0875 -8110.7097 -8110.7097 335.23676 335.23676 24216.721 24216.721 -1411.9208 -1411.9208 Loop time of 168.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.691 hours/ns, 5.949 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 | 167.5 | 167.5 | 167.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.06 Output | 0.00028071 | 0.00028071 | 0.00028071 | 0.0 | 0.00 Modify | 0.41509 | 0.41509 | 0.41509 | 0.0 | 0.25 Other | | 0.06461 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205502 ave 205502 max 205502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205502 Ave neighs/atom = 102.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.710375494925, Press = -0.254695902226346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8024.0875 -8024.0875 -8110.7097 -8110.7097 335.23676 335.23676 24216.721 24216.721 -1411.9208 -1411.9208 64000 -8027.1113 -8027.1113 -8111.2869 -8111.2869 325.76841 325.76841 24195.325 24195.325 55.80825 55.80825 Loop time of 177.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.331 hours/ns, 5.631 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.97 | 176.97 | 176.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.06 Output | 0.0001665 | 0.0001665 | 0.0001665 | 0.0 | 0.00 Modify | 0.44775 | 0.44775 | 0.44775 | 0.0 | 0.25 Other | | 0.06478 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205508 ave 205508 max 205508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205508 Ave neighs/atom = 102.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.6462914149, Press = -0.394364124668029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8027.1113 -8027.1113 -8111.2869 -8111.2869 325.76841 325.76841 24195.325 24195.325 55.80825 55.80825 65000 -8025.092 -8025.092 -8112.7342 -8112.7342 339.18438 339.18438 24183 24183 795.14244 795.14244 Loop time of 176.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.947 hours/ns, 5.675 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 | 175.59 | 175.59 | 175.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.06 Output | 0.00016823 | 0.00016823 | 0.00016823 | 0.0 | 0.00 Modify | 0.44538 | 0.44538 | 0.44538 | 0.0 | 0.25 Other | | 0.06504 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205996 ave 205996 max 205996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205996 Ave neighs/atom = 102.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.633723485825, Press = -0.346352345819932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8025.092 -8025.092 -8112.7342 -8112.7342 339.18438 339.18438 24183 24183 795.14244 795.14244 66000 -8024.2146 -8024.2146 -8112.2586 -8112.2586 340.73958 340.73958 24170.332 24170.332 1872.2249 1872.2249 Loop time of 163.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.466 hours/ns, 6.110 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 | 163.11 | 163.11 | 163.11 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.06 Output | 0.00016835 | 0.00016835 | 0.00016835 | 0.0 | 0.00 Modify | 0.40215 | 0.40215 | 0.40215 | 0.0 | 0.25 Other | | 0.06149 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206482 ave 206482 max 206482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206482 Ave neighs/atom = 103.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.608937473094, Press = 0.179552464657746 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8024.2146 -8024.2146 -8112.2586 -8112.2586 340.73958 340.73958 24170.332 24170.332 1872.2249 1872.2249 67000 -8026.1894 -8026.1894 -8110.5786 -8110.5786 326.59486 326.59486 24152.686 24152.686 3310.0858 3310.0858 Loop time of 151.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.125 hours/ns, 6.594 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 | 151.14 | 151.14 | 151.14 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09663 | 0.09663 | 0.09663 | 0.0 | 0.06 Output | 0.00017835 | 0.00017835 | 0.00017835 | 0.0 | 0.00 Modify | 0.35944 | 0.35944 | 0.35944 | 0.0 | 0.24 Other | | 0.05742 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206630 ave 206630 max 206630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206630 Ave neighs/atom = 103.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625868855708, Press = 1.1163571172762 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8026.1894 -8026.1894 -8110.5786 -8110.5786 326.59486 326.59486 24152.686 24152.686 3310.0858 3310.0858 68000 -8020.7282 -8020.7282 -8109.2079 -8109.2079 342.42551 342.42551 24188.671 24188.671 989.33324 989.33324 Loop time of 157.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.698 hours/ns, 6.357 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 | 156.78 | 156.78 | 156.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 0.06 Output | 0.00021389 | 0.00021389 | 0.00021389 | 0.0 | 0.00 Modify | 0.37744 | 0.37744 | 0.37744 | 0.0 | 0.24 Other | | 0.05971 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206776 ave 206776 max 206776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206776 Ave neighs/atom = 103.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66107313866, Press = 1.70327649255272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8020.7282 -8020.7282 -8109.2079 -8109.2079 342.42551 342.42551 24188.671 24188.671 989.33324 989.33324 69000 -8025.0764 -8025.0764 -8112.3127 -8112.3127 337.6136 337.6136 24213.984 24213.984 -1511.5953 -1511.5953 Loop time of 168.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.734 hours/ns, 5.944 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 | 167.66 | 167.66 | 167.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 0.06 Output | 0.00017014 | 0.00017014 | 0.00017014 | 0.0 | 0.00 Modify | 0.41465 | 0.41465 | 0.41465 | 0.0 | 0.25 Other | | 0.06277 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205896 ave 205896 max 205896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205896 Ave neighs/atom = 102.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.703929479994, Press = 0.857401194215617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8025.0764 -8025.0764 -8112.3127 -8112.3127 337.6136 337.6136 24213.984 24213.984 -1511.5953 -1511.5953 70000 -8021.7565 -8021.7565 -8106.6543 -8106.6543 328.56355 328.56355 24221.91 24221.91 -1111.8133 -1111.8133 Loop time of 167.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.416 hours/ns, 5.985 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 | 166.52 | 166.52 | 166.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.06 Output | 0.00016804 | 0.00016804 | 0.00016804 | 0.0 | 0.00 Modify | 0.41077 | 0.41077 | 0.41077 | 0.0 | 0.25 Other | | 0.06186 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205728 ave 205728 max 205728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205728 Ave neighs/atom = 102.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.702464785677, Press = 0.620257946118021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8021.7565 -8021.7565 -8106.6543 -8106.6543 328.56355 328.56355 24221.91 24221.91 -1111.8133 -1111.8133 71000 -8024.8287 -8024.8287 -8111.7231 -8111.7231 336.29062 336.29062 24221.695 24221.695 -2222.3844 -2222.3844 Loop time of 156.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.587 hours/ns, 6.373 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 | 156.37 | 156.37 | 156.37 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.06 Output | 0.00016798 | 0.00016798 | 0.00016798 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.24 Other | | 0.05978 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205228 ave 205228 max 205228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205228 Ave neighs/atom = 102.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.739918393933, Press = -0.25031062565104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8024.8287 -8024.8287 -8111.7231 -8111.7231 336.29062 336.29062 24221.695 24221.695 -2222.3844 -2222.3844 72000 -8021.7093 -8021.7093 -8108.0362 -8108.0362 334.09415 334.09415 24218.654 24218.654 -1214.0387 -1214.0387 Loop time of 171.121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.534 hours/ns, 5.844 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 | 170.52 | 170.52 | 170.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.06 Output | 0.00016813 | 0.00016813 | 0.00016813 | 0.0 | 0.00 Modify | 0.42832 | 0.42832 | 0.42832 | 0.0 | 0.25 Other | | 0.0645 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205418 ave 205418 max 205418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205418 Ave neighs/atom = 102.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.740136835989, Press = -0.571043102578948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8021.7093 -8021.7093 -8108.0362 -8108.0362 334.09415 334.09415 24218.654 24218.654 -1214.0387 -1214.0387 73000 -8025.5935 -8025.5935 -8113.7504 -8113.7504 341.17631 341.17631 24187.093 24187.093 191.89111 191.89111 Loop time of 177.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.216 hours/ns, 5.644 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.56 | 176.56 | 176.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 0.06 Output | 0.00021491 | 0.00021491 | 0.00021491 | 0.0 | 0.00 Modify | 0.44283 | 0.44283 | 0.44283 | 0.0 | 0.25 Other | | 0.06572 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205314 ave 205314 max 205314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205314 Ave neighs/atom = 102.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.710728031607, Press = -1.03066306046899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8025.5935 -8025.5935 -8113.7504 -8113.7504 341.17631 341.17631 24187.093 24187.093 191.89111 191.89111 74000 -8020.0488 -8020.0488 -8106.6275 -8106.6275 335.06866 335.06866 24159.629 24159.629 3654.4952 3654.4952 Loop time of 164.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.580 hours/ns, 6.094 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 | 163.52 | 163.52 | 163.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10365 | 0.10365 | 0.10365 | 0.0 | 0.06 Output | 0.00017133 | 0.00017133 | 0.00017133 | 0.0 | 0.00 Modify | 0.40569 | 0.40569 | 0.40569 | 0.0 | 0.25 Other | | 0.06215 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206348 ave 206348 max 206348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206348 Ave neighs/atom = 103.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.724948033842, Press = -0.212221358257693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8020.0488 -8020.0488 -8106.6275 -8106.6275 335.06866 335.06866 24159.629 24159.629 3654.4952 3654.4952 75000 -8025.3393 -8025.3393 -8110.2953 -8110.2953 328.78849 328.78849 24152.59 24152.59 3429.7231 3429.7231 Loop time of 169.585 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.107 hours/ns, 5.897 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 | 169 | 169 | 169 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10629 | 0.10629 | 0.10629 | 0.0 | 0.06 Output | 0.00021619 | 0.00021619 | 0.00021619 | 0.0 | 0.00 Modify | 0.42018 | 0.42018 | 0.42018 | 0.0 | 0.25 Other | | 0.06325 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206228 ave 206228 max 206228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206228 Ave neighs/atom = 103.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.749768214563, Press = 0.750999298107526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8025.3393 -8025.3393 -8110.2953 -8110.2953 328.78849 328.78849 24152.59 24152.59 3429.7231 3429.7231 76000 -8020.8326 -8020.8326 -8108.8111 -8108.8111 340.48587 340.48587 24193.323 24193.323 688.27805 688.27805 Loop time of 176.505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.029 hours/ns, 5.666 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.89 | 175.89 | 175.89 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 0.06 Output | 0.00016918 | 0.00016918 | 0.00016918 | 0.0 | 0.00 Modify | 0.44197 | 0.44197 | 0.44197 | 0.0 | 0.25 Other | | 0.0647 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206934 ave 206934 max 206934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206934 Ave neighs/atom = 103.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.779294252697, Press = 1.16716958785195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8020.8326 -8020.8326 -8108.8111 -8108.8111 340.48587 340.48587 24193.323 24193.323 688.27805 688.27805 77000 -8026.2578 -8026.2578 -8110.8169 -8110.8169 327.25221 327.25221 24205.532 24205.532 -601.101 -601.101 Loop time of 151.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.081 hours/ns, 6.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.97 | 150.97 | 150.97 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097675 | 0.097675 | 0.097675 | 0.0 | 0.06 Output | 0.00016881 | 0.00016881 | 0.00016881 | 0.0 | 0.00 Modify | 0.36194 | 0.36194 | 0.36194 | 0.0 | 0.24 Other | | 0.05801 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205806 ave 205806 max 205806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205806 Ave neighs/atom = 102.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.777211583065, Press = 0.638036782034471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8026.2578 -8026.2578 -8110.8169 -8110.8169 327.25221 327.25221 24205.532 24205.532 -601.101 -601.101 78000 -8026.749 -8026.749 -8112.0589 -8112.0589 330.15802 330.15802 24204.498 24204.498 -904.02488 -904.02488 Loop time of 151.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.043 hours/ns, 6.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.84 | 150.84 | 150.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096798 | 0.096798 | 0.096798 | 0.0 | 0.06 Output | 0.00017052 | 0.00017052 | 0.00017052 | 0.0 | 0.00 Modify | 0.36325 | 0.36325 | 0.36325 | 0.0 | 0.24 Other | | 0.05785 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205818 ave 205818 max 205818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205818 Ave neighs/atom = 102.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.785704874659, Press = 0.0211472538612556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8026.749 -8026.749 -8112.0589 -8112.0589 330.15802 330.15802 24204.498 24204.498 -904.02488 -904.02488 79000 -8024.2534 -8024.2534 -8110.8502 -8110.8502 335.13829 335.13829 24204.145 24204.145 -632.539 -632.539 Loop time of 174.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.526 hours/ns, 5.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.08 | 174.08 | 174.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.06 Output | 0.00016921 | 0.00016921 | 0.00016921 | 0.0 | 0.00 Modify | 0.43735 | 0.43735 | 0.43735 | 0.0 | 0.25 Other | | 0.06452 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205914 ave 205914 max 205914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205914 Ave neighs/atom = 102.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.769710052378, Press = -0.247799913701342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8024.2534 -8024.2534 -8110.8502 -8110.8502 335.13829 335.13829 24204.145 24204.145 -632.539 -632.539 80000 -8024.0842 -8024.0842 -8111.0239 -8111.0239 336.46547 336.46547 24195.373 24195.373 102.88934 102.88934 Loop time of 176.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.036 hours/ns, 5.665 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.91 | 175.91 | 175.91 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.06 Output | 0.00017365 | 0.00017365 | 0.00017365 | 0.0 | 0.00 Modify | 0.44302 | 0.44302 | 0.44302 | 0.0 | 0.25 Other | | 0.06516 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205728 ave 205728 max 205728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205728 Ave neighs/atom = 102.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.805924455115, Press = -0.717303253872918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8024.0842 -8024.0842 -8111.0239 -8111.0239 336.46547 336.46547 24195.373 24195.373 102.88934 102.88934 81000 -8024.7075 -8024.7075 -8112.3296 -8112.3296 339.10658 339.10658 24166.781 24166.781 2237.8825 2237.8825 Loop time of 168.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.821 hours/ns, 5.933 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 | 167.97 | 167.97 | 167.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.06 Output | 0.00016881 | 0.00016881 | 0.00016881 | 0.0 | 0.00 Modify | 0.41926 | 0.41926 | 0.41926 | 0.0 | 0.25 Other | | 0.06266 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206044 ave 206044 max 206044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206044 Ave neighs/atom = 103.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.795246547222, Press = -0.834667488667244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8024.7075 -8024.7075 -8112.3296 -8112.3296 339.10658 339.10658 24166.781 24166.781 2237.8825 2237.8825 82000 -8022.831 -8022.831 -8111.6687 -8111.6687 343.8114 343.8114 24155.007 24155.007 2948.6335 2948.6335 Loop time of 176.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.140 hours/ns, 5.653 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 | 176.29 | 176.29 | 176.29 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.06 Output | 0.00021361 | 0.00021361 | 0.00021361 | 0.0 | 0.00 Modify | 0.4439 | 0.4439 | 0.4439 | 0.0 | 0.25 Other | | 0.06579 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206754 ave 206754 max 206754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206754 Ave neighs/atom = 103.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.774075492095, Press = -0.0195341010912979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8022.831 -8022.831 -8111.6687 -8111.6687 343.8114 343.8114 24155.007 24155.007 2948.6335 2948.6335 83000 -8023.8454 -8023.8454 -8111.0984 -8111.0984 337.67829 337.67829 24167.171 24167.171 2368.9846 2368.9846 Loop time of 176.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.957 hours/ns, 5.674 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 | 175.63 | 175.63 | 175.63 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.06 Output | 0.00016876 | 0.00016876 | 0.00016876 | 0.0 | 0.00 Modify | 0.44384 | 0.44384 | 0.44384 | 0.0 | 0.25 Other | | 0.06523 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206790 ave 206790 max 206790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206790 Ave neighs/atom = 103.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.742230092073, Press = 0.532981775825797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8023.8454 -8023.8454 -8111.0984 -8111.0984 337.67829 337.67829 24167.171 24167.171 2368.9846 2368.9846 84000 -8021.1812 -8021.1812 -8109.0223 -8109.0223 339.95384 339.95384 24188.813 24188.813 949.0274 949.0274 Loop time of 155.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.074 hours/ns, 6.449 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 | 154.54 | 154.54 | 154.54 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098789 | 0.098789 | 0.098789 | 0.0 | 0.06 Output | 0.00016849 | 0.00016849 | 0.00016849 | 0.0 | 0.00 Modify | 0.37294 | 0.37294 | 0.37294 | 0.0 | 0.24 Other | | 0.05892 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206588 ave 206588 max 206588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206588 Ave neighs/atom = 103.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.770293687652, Press = 0.527851710282687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8021.1812 -8021.1812 -8109.0223 -8109.0223 339.95384 339.95384 24188.813 24188.813 949.0274 949.0274 85000 -8024.1167 -8024.1167 -8109.2171 -8109.2171 329.34745 329.34745 24205.575 24205.575 -318.24969 -318.24969 Loop time of 150.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.927 hours/ns, 6.625 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 | 150.42 | 150.42 | 150.42 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097406 | 0.097406 | 0.097406 | 0.0 | 0.06 Output | 0.000206 | 0.000206 | 0.000206 | 0.0 | 0.00 Modify | 0.35887 | 0.35887 | 0.35887 | 0.0 | 0.24 Other | | 0.05725 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205804 ave 205804 max 205804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205804 Ave neighs/atom = 102.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.770755249002, Press = 0.547346617476199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8024.1167 -8024.1167 -8109.2171 -8109.2171 329.34745 329.34745 24205.575 24205.575 -318.24969 -318.24969 86000 -8024.4905 -8024.4905 -8110.8135 -8110.8135 334.07908 334.07908 24219.771 24219.771 -1994.3836 -1994.3836 Loop time of 153.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.676 hours/ns, 6.509 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 | 153.11 | 153.11 | 153.11 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098391 | 0.098391 | 0.098391 | 0.0 | 0.06 Output | 0.00016816 | 0.00016816 | 0.00016816 | 0.0 | 0.00 Modify | 0.36819 | 0.36819 | 0.36819 | 0.0 | 0.24 Other | | 0.05788 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205600 ave 205600 max 205600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205600 Ave neighs/atom = 102.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.786394619041, Press = 0.0705938729101262 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8024.4905 -8024.4905 -8110.8135 -8110.8135 334.07908 334.07908 24219.771 24219.771 -1994.3836 -1994.3836 87000 -8027.8291 -8027.8291 -8113.6676 -8113.6676 332.20413 332.20413 24222.816 24222.816 -2688.3388 -2688.3388 Loop time of 151.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.974 hours/ns, 6.618 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 | 150.59 | 150.59 | 150.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097385 | 0.097385 | 0.097385 | 0.0 | 0.06 Output | 0.00016725 | 0.00016725 | 0.00016725 | 0.0 | 0.00 Modify | 0.35941 | 0.35941 | 0.35941 | 0.0 | 0.24 Other | | 0.0574 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205524 ave 205524 max 205524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205524 Ave neighs/atom = 102.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.748401379055, Press = -0.570557503617865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8027.8291 -8027.8291 -8113.6676 -8113.6676 332.20413 332.20413 24222.816 24222.816 -2688.3388 -2688.3388 88000 -8021.9293 -8021.9293 -8110.9699 -8110.9699 344.5966 344.5966 24207.854 24207.854 -912.68655 -912.68655 Loop time of 151.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.964 hours/ns, 6.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.56 | 150.56 | 150.56 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097353 | 0.097353 | 0.097353 | 0.0 | 0.06 Output | 0.00016956 | 0.00016956 | 0.00016956 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.24 Other | | 0.05717 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205558 ave 205558 max 205558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205558 Ave neighs/atom = 102.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.755486212153, Press = -1.02179407657836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8021.9293 -8021.9293 -8110.9699 -8110.9699 344.5966 344.5966 24207.854 24207.854 -912.68655 -912.68655 89000 -8021.8032 -8021.8032 -8111.2339 -8111.2339 346.10573 346.10573 24163.445 24163.445 2853.4889 2853.4889 Loop time of 150.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.873 hours/ns, 6.634 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 | 150.23 | 150.23 | 150.23 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097151 | 0.097151 | 0.097151 | 0.0 | 0.06 Output | 0.00017235 | 0.00017235 | 0.00017235 | 0.0 | 0.00 Modify | 0.35893 | 0.35893 | 0.35893 | 0.0 | 0.24 Other | | 0.05717 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205602 ave 205602 max 205602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205602 Ave neighs/atom = 102.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.768601256683, Press = -0.881401107018896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8021.8032 -8021.8032 -8111.2339 -8111.2339 346.10573 346.10573 24163.445 24163.445 2853.4889 2853.4889 90000 -8028.3514 -8028.3514 -8113.2171 -8113.2171 328.43908 328.43908 24142.245 24142.245 3641.7633 3641.7633 Loop time of 152.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.321 hours/ns, 6.564 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 | 151.84 | 151.84 | 151.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097324 | 0.097324 | 0.097324 | 0.0 | 0.06 Output | 0.0002161 | 0.0002161 | 0.0002161 | 0.0 | 0.00 Modify | 0.36241 | 0.36241 | 0.36241 | 0.0 | 0.24 Other | | 0.05777 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206668 ave 206668 max 206668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206668 Ave neighs/atom = 103.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.750870586898, Press = 0.151325804895864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8028.3514 -8028.3514 -8113.2171 -8113.2171 328.43908 328.43908 24142.245 24142.245 3641.7633 3641.7633 91000 -8024.1301 -8024.1301 -8111.6534 -8111.6534 338.72411 338.72411 24183.167 24183.167 865.14509 865.14509 Loop time of 165.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.521 ns/day, 46.031 hours/ns, 6.035 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 | 165.14 | 165.14 | 165.14 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.06 Output | 0.00017052 | 0.00017052 | 0.00017052 | 0.0 | 0.00 Modify | 0.40784 | 0.40784 | 0.40784 | 0.0 | 0.25 Other | | 0.06305 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207132 ave 207132 max 207132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207132 Ave neighs/atom = 103.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.717725989171, Press = 0.33459110238173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8024.1301 -8024.1301 -8111.6534 -8111.6534 338.72411 338.72411 24183.167 24183.167 865.14509 865.14509 92000 -8030.4612 -8030.4612 -8114.0181 -8114.0181 323.37392 323.37392 24180.645 24180.645 422.90059 422.90059 Loop time of 151.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.039 hours/ns, 6.608 timesteps/s 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 | 150.83 | 150.83 | 150.83 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097354 | 0.097354 | 0.097354 | 0.0 | 0.06 Output | 0.00016908 | 0.00016908 | 0.00016908 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.24 Other | | 0.05812 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206382 ave 206382 max 206382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206382 Ave neighs/atom = 103.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.685218763869, Press = 0.44384598023668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8030.4612 -8030.4612 -8114.0181 -8114.0181 323.37392 323.37392 24180.645 24180.645 422.90059 422.90059 93000 -8023.1804 -8023.1804 -8111.6722 -8111.6722 342.47241 342.47241 24207.046 24207.046 -901.98573 -901.98573 Loop time of 158.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.094 hours/ns, 6.300 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 | 158.19 | 158.19 | 158.19 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 0.06 Output | 0.00025141 | 0.00025141 | 0.00025141 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.24 Other | | 0.06018 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206546 ave 206546 max 206546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206546 Ave neighs/atom = 103.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658623240758, Press = 0.559572943139543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8023.1804 -8023.1804 -8111.6722 -8111.6722 342.47241 342.47241 24207.046 24207.046 -901.98573 -901.98573 94000 -8024.7367 -8024.7367 -8110.2011 -8110.2011 330.75612 330.75612 24248.763 24248.763 -4129.3499 -4129.3499 Loop time of 176.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.044 hours/ns, 5.664 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 | 175.94 | 175.94 | 175.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.06 Output | 0.00017005 | 0.00017005 | 0.00017005 | 0.0 | 0.00 Modify | 0.446 | 0.446 | 0.446 | 0.0 | 0.25 Other | | 0.06633 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205738 ave 205738 max 205738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205738 Ave neighs/atom = 102.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.644875045245, Press = 0.520052509202997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8024.7367 -8024.7367 -8110.2011 -8110.2011 330.75612 330.75612 24248.763 24248.763 -4129.3499 -4129.3499 95000 -8021.6683 -8021.6683 -8110.0545 -8110.0545 342.06364 342.06364 24256.093 24256.093 -4398.4884 -4398.4884 Loop time of 152.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.364 hours/ns, 6.557 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 | 151.99 | 151.99 | 151.99 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097398 | 0.097398 | 0.097398 | 0.0 | 0.06 Output | 0.00017 | 0.00017 | 0.00017 | 0.0 | 0.00 Modify | 0.36672 | 0.36672 | 0.36672 | 0.0 | 0.24 Other | | 0.05832 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204980 ave 204980 max 204980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204980 Ave neighs/atom = 102.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.639652824509, Press = -0.384874886261976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8021.6683 -8021.6683 -8110.0545 -8110.0545 342.06364 342.06364 24256.093 24256.093 -4398.4884 -4398.4884 96000 -8026.6365 -8026.6365 -8111.1812 -8111.1812 327.1969 327.1969 24206.677 24206.677 -1230.429 -1230.429 Loop time of 162.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.531 ns/day, 45.191 hours/ns, 6.147 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 | 162.12 | 162.12 | 162.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.06 Output | 0.00020457 | 0.00020457 | 0.00020457 | 0.0 | 0.00 Modify | 0.39932 | 0.39932 | 0.39932 | 0.0 | 0.25 Other | | 0.06229 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204682 ave 204682 max 204682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204682 Ave neighs/atom = 102.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63417373841, Press = -0.43339571604012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8026.6365 -8026.6365 -8111.1812 -8111.1812 327.1969 327.1969 24206.677 24206.677 -1230.429 -1230.429 97000 -8020.9885 -8020.9885 -8110.1912 -8110.1912 345.22364 345.22364 24192.243 24192.243 788.00057 788.00057 Loop time of 156.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.552 hours/ns, 6.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.25 | 156.25 | 156.25 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09987 | 0.09987 | 0.09987 | 0.0 | 0.06 Output | 0.00016732 | 0.00016732 | 0.00016732 | 0.0 | 0.00 Modify | 0.37818 | 0.37818 | 0.37818 | 0.0 | 0.24 Other | | 0.0602 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205708 ave 205708 max 205708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205708 Ave neighs/atom = 102.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636227515103, Press = -0.335172481914174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8020.9885 -8020.9885 -8110.1912 -8110.1912 345.22364 345.22364 24192.243 24192.243 788.00057 788.00057 98000 -8025.7372 -8025.7372 -8113.6487 -8113.6487 340.22641 340.22641 24164.36 24164.36 1905.0851 1905.0851 Loop time of 161.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.911 hours/ns, 6.185 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.13 | 161.13 | 161.13 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.06 Output | 0.00021034 | 0.00021034 | 0.00021034 | 0.0 | 0.00 Modify | 0.39225 | 0.39225 | 0.39225 | 0.0 | 0.24 Other | | 0.06121 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206182 ave 206182 max 206182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206182 Ave neighs/atom = 103.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.662713339955, Press = 0.0644434680935271 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8025.7372 -8025.7372 -8113.6487 -8113.6487 340.22641 340.22641 24164.36 24164.36 1905.0851 1905.0851 99000 -8019.4333 -8019.4333 -8109.5794 -8109.5794 348.87473 348.87473 24155.92 24155.92 3589.187 3589.187 Loop time of 177.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.486 ns/day, 49.341 hours/ns, 5.630 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177 | 177 | 177 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 0.06 Output | 0.00020247 | 0.00020247 | 0.00020247 | 0.0 | 0.00 Modify | 0.44612 | 0.44612 | 0.44612 | 0.0 | 0.25 Other | | 0.06589 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206832 ave 206832 max 206832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206832 Ave neighs/atom = 103.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.670951494349, Press = 0.770164788147171 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8019.4333 -8019.4333 -8109.5794 -8109.5794 348.87473 348.87473 24155.92 24155.92 3589.187 3589.187 100000 -8026.2539 -8026.2539 -8112.589 -8112.589 334.1255 334.1255 24171.753 24171.753 1674.0295 1674.0295 Loop time of 176.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.117 hours/ns, 5.655 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 | 176.21 | 176.21 | 176.21 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.06 Output | 0.00016843 | 0.00016843 | 0.00016843 | 0.0 | 0.00 Modify | 0.44211 | 0.44211 | 0.44211 | 0.0 | 0.25 Other | | 0.06566 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206666 ave 206666 max 206666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206666 Ave neighs/atom = 103.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.692600179963, Press = 1.35060196851468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8026.2539 -8026.2539 -8112.589 -8112.589 334.1255 334.1255 24171.753 24171.753 1674.0295 1674.0295 101000 -8023.1673 -8023.1673 -8110.1619 -8110.1619 336.67815 336.67815 24205.535 24205.535 -628.87398 -628.87398 Loop time of 176.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.107 hours/ns, 5.657 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 | 176.17 | 176.17 | 176.17 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.06 Output | 0.00021395 | 0.00021395 | 0.00021395 | 0.0 | 0.00 Modify | 0.44468 | 0.44468 | 0.44468 | 0.0 | 0.25 Other | | 0.06617 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206452 ave 206452 max 206452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206452 Ave neighs/atom = 103.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.707953601334, Press = 0.725605559138673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8023.1673 -8023.1673 -8110.1619 -8110.1619 336.67815 336.67815 24205.535 24205.535 -628.87398 -628.87398 102000 -8023.2506 -8023.2506 -8109.3873 -8109.3873 333.35775 333.35775 24208.161 24208.161 -604.30105 -604.30105 Loop time of 176.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.017 hours/ns, 5.667 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 | 175.84 | 175.84 | 175.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.06 Output | 0.00016833 | 0.00016833 | 0.00016833 | 0.0 | 0.00 Modify | 0.44593 | 0.44593 | 0.44593 | 0.0 | 0.25 Other | | 0.06637 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205764 ave 205764 max 205764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205764 Ave neighs/atom = 102.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.683768666437, Press = 0.291996255109418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8023.2506 -8023.2506 -8109.3873 -8109.3873 333.35775 333.35775 24208.161 24208.161 -604.30105 -604.30105 103000 -8028.1271 -8028.1271 -8110.9959 -8110.9959 320.71052 320.71052 24202.933 24202.933 -636.41908 -636.41908 Loop time of 176.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.952 hours/ns, 5.675 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 | 175.61 | 175.61 | 175.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.06 Output | 0.00021255 | 0.00021255 | 0.00021255 | 0.0 | 0.00 Modify | 0.44564 | 0.44564 | 0.44564 | 0.0 | 0.25 Other | | 0.06635 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205570 ave 205570 max 205570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205570 Ave neighs/atom = 102.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.665110886171, Press = 0.15688678461879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8028.1271 -8028.1271 -8110.9959 -8110.9959 320.71052 320.71052 24202.933 24202.933 -636.41908 -636.41908 104000 -8024.6079 -8024.6079 -8109.6361 -8109.6361 329.06809 329.06809 24214.301 24214.301 -1196.3598 -1196.3598 Loop time of 176.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.953 hours/ns, 5.674 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 | 175.61 | 175.61 | 175.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 0.06 Output | 0.00025641 | 0.00025641 | 0.00025641 | 0.0 | 0.00 Modify | 0.44573 | 0.44573 | 0.44573 | 0.0 | 0.25 Other | | 0.06629 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205800 ave 205800 max 205800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205800 Ave neighs/atom = 102.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.618891821839, Press = -0.0911766223202614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8024.6079 -8024.6079 -8109.6361 -8109.6361 329.06809 329.06809 24214.301 24214.301 -1196.3598 -1196.3598 105000 -8027.3137 -8027.3137 -8113.3872 -8113.3872 333.11338 333.11338 24208.152 24208.152 -1463.3331 -1463.3331 Loop time of 154.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.778 hours/ns, 6.493 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.47 | 153.47 | 153.47 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098454 | 0.098454 | 0.098454 | 0.0 | 0.06 Output | 0.00017005 | 0.00017005 | 0.00017005 | 0.0 | 0.00 Modify | 0.37109 | 0.37109 | 0.37109 | 0.0 | 0.24 Other | | 0.0607 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205386 ave 205386 max 205386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205386 Ave neighs/atom = 102.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.61156192319, Press = -0.625899920683232 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8027.3137 -8027.3137 -8113.3872 -8113.3872 333.11338 333.11338 24208.152 24208.152 -1463.3331 -1463.3331 106000 -8023.3661 -8023.3661 -8110.8536 -8110.8536 338.5857 338.5857 24191.378 24191.378 564.09876 564.09876 Loop time of 164.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.526 ns/day, 45.591 hours/ns, 6.093 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.56 | 163.56 | 163.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.06 Output | 0.00017018 | 0.00017018 | 0.00017018 | 0.0 | 0.00 Modify | 0.40415 | 0.40415 | 0.40415 | 0.0 | 0.25 Other | | 0.06166 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205812 ave 205812 max 205812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205812 Ave neighs/atom = 102.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597059231783, Press = -0.837986061301213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8023.3661 -8023.3661 -8110.8536 -8110.8536 338.5857 338.5857 24191.378 24191.378 564.09876 564.09876 107000 -8024.9112 -8024.9112 -8112.0073 -8112.0073 337.07098 337.07098 24172.402 24172.402 1653.413 1653.413 Loop time of 151.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.067 hours/ns, 6.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.92 | 150.92 | 150.92 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096205 | 0.096205 | 0.096205 | 0.0 | 0.06 Output | 0.00016879 | 0.00016879 | 0.00016879 | 0.0 | 0.00 Modify | 0.361 | 0.361 | 0.361 | 0.0 | 0.24 Other | | 0.05793 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205968 ave 205968 max 205968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205968 Ave neighs/atom = 102.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.587315718743, Press = -0.109330270963179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8024.9112 -8024.9112 -8112.0073 -8112.0073 337.07098 337.07098 24172.402 24172.402 1653.413 1653.413 108000 -8023.7026 -8023.7026 -8110.2703 -8110.2703 335.02604 335.02604 24176.078 24176.078 1755.2416 1755.2416 Loop time of 151.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.048 hours/ns, 6.606 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.86 | 150.86 | 150.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095836 | 0.095836 | 0.095836 | 0.0 | 0.06 Output | 0.00020396 | 0.00020396 | 0.00020396 | 0.0 | 0.00 Modify | 0.36031 | 0.36031 | 0.36031 | 0.0 | 0.24 Other | | 0.05916 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206662 ave 206662 max 206662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206662 Ave neighs/atom = 103.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.592592072404, Press = 0.184569326098311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8023.7026 -8023.7026 -8110.2703 -8110.2703 335.02604 335.02604 24176.078 24176.078 1755.2416 1755.2416 109000 -8025.7152 -8025.7152 -8111.7934 -8111.7934 333.13173 333.13173 24191.464 24191.464 100.11942 100.11942 Loop time of 151.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.018 hours/ns, 6.611 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.75 | 150.75 | 150.75 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096004 | 0.096004 | 0.096004 | 0.0 | 0.06 Output | 0.00016899 | 0.00016899 | 0.00016899 | 0.0 | 0.00 Modify | 0.36021 | 0.36021 | 0.36021 | 0.0 | 0.24 Other | | 0.0588 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206214 ave 206214 max 206214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206214 Ave neighs/atom = 103.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575301978127, Press = 0.526310844988092 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8025.7152 -8025.7152 -8111.7934 -8111.7934 333.13173 333.13173 24191.464 24191.464 100.11942 100.11942 110000 -8019.9259 -8019.9259 -8109.0431 -8109.0431 344.8927 344.8927 24217.019 24217.019 -1176.5475 -1176.5475 Loop time of 151.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.994 hours/ns, 6.615 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.66 | 150.66 | 150.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096775 | 0.096775 | 0.096775 | 0.0 | 0.06 Output | 0.00016911 | 0.00016911 | 0.00016911 | 0.0 | 0.00 Modify | 0.35964 | 0.35964 | 0.35964 | 0.0 | 0.24 Other | | 0.05854 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206070 ave 206070 max 206070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206070 Ave neighs/atom = 103.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595293375381, Press = 0.503954651036424 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8019.9259 -8019.9259 -8109.0431 -8109.0431 344.8927 344.8927 24217.019 24217.019 -1176.5475 -1176.5475 111000 -8027.0925 -8027.0925 -8113.3525 -8113.3525 333.83499 333.83499 24228.391 24228.391 -3106.1109 -3106.1109 Loop time of 162.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.076 hours/ns, 6.162 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 | 161.71 | 161.71 | 161.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.06 Output | 0.00016951 | 0.00016951 | 0.00016951 | 0.0 | 0.00 Modify | 0.3984 | 0.3984 | 0.3984 | 0.0 | 0.25 Other | | 0.06152 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205312 ave 205312 max 205312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205312 Ave neighs/atom = 102.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60514231014, Press = 0.261151878369365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8027.0925 -8027.0925 -8113.3525 -8113.3525 333.83499 333.83499 24228.391 24228.391 -3106.1109 -3106.1109 112000 -8025.2846 -8025.2846 -8112.055 -8112.055 335.81033 335.81033 24246.29 24246.29 -4288.4261 -4288.4261 Loop time of 150.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.940 hours/ns, 6.623 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.47 | 150.47 | 150.47 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096984 | 0.096984 | 0.096984 | 0.0 | 0.06 Output | 0.00016745 | 0.00016745 | 0.00016745 | 0.0 | 0.00 Modify | 0.36055 | 0.36055 | 0.36055 | 0.0 | 0.24 Other | | 0.05865 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205364 ave 205364 max 205364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205364 Ave neighs/atom = 102.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591017142643, Press = -0.438100480214591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8025.2846 -8025.2846 -8112.055 -8112.055 335.81033 335.81033 24246.29 24246.29 -4288.4261 -4288.4261 113000 -8027.2933 -8027.2933 -8114.532 -8114.532 337.6228 337.6228 24204.877 24204.877 -1488.9686 -1488.9686 Loop time of 150.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.848 hours/ns, 6.638 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.14 | 150.14 | 150.14 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095672 | 0.095672 | 0.095672 | 0.0 | 0.06 Output | 0.00016953 | 0.00016953 | 0.00016953 | 0.0 | 0.00 Modify | 0.36042 | 0.36042 | 0.36042 | 0.0 | 0.24 Other | | 0.05877 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204760 ave 204760 max 204760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204760 Ave neighs/atom = 102.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581196211714, Press = -0.500334855628054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8027.2933 -8027.2933 -8114.532 -8114.532 337.6228 337.6228 24204.877 24204.877 -1488.9686 -1488.9686 114000 -8024.5983 -8024.5983 -8111.2528 -8111.2528 335.36195 335.36195 24191.005 24191.005 453.99483 453.99483 Loop time of 151.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.004 hours/ns, 6.613 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.7 | 150.7 | 150.7 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096348 | 0.096348 | 0.096348 | 0.0 | 0.06 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.35943 | 0.35943 | 0.35943 | 0.0 | 0.24 Other | | 0.05905 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206060 ave 206060 max 206060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206060 Ave neighs/atom = 103.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549458191304, Press = -0.154475392111416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8024.5983 -8024.5983 -8111.2528 -8111.2528 335.36195 335.36195 24191.005 24191.005 453.99483 453.99483 115000 -8026.4518 -8026.4518 -8113.4346 -8113.4346 336.63254 336.63254 24191.415 24191.415 62.736274 62.736274 Loop time of 151.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.950 hours/ns, 6.622 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.51 | 150.51 | 150.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095427 | 0.095427 | 0.095427 | 0.0 | 0.06 Output | 0.00016772 | 0.00016772 | 0.00016772 | 0.0 | 0.00 Modify | 0.35967 | 0.35967 | 0.35967 | 0.0 | 0.24 Other | | 0.05881 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205978 ave 205978 max 205978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205978 Ave neighs/atom = 102.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54490250946, Press = 0.0376571340563905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8026.4518 -8026.4518 -8113.4346 -8113.4346 336.63254 336.63254 24191.415 24191.415 62.736274 62.736274 116000 -8022.545 -8022.545 -8111.2797 -8111.2797 343.41229 343.41229 24192.285 24192.285 490.63994 490.63994 Loop time of 155.253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.126 hours/ns, 6.441 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.72 | 154.72 | 154.72 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098371 | 0.098371 | 0.098371 | 0.0 | 0.06 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.3728 | 0.3728 | 0.3728 | 0.0 | 0.24 Other | | 0.05967 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206090 ave 206090 max 206090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206090 Ave neighs/atom = 103.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.567667966475, Press = 0.0651721903095856 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8022.545 -8022.545 -8111.2797 -8111.2797 343.41229 343.41229 24192.285 24192.285 490.63994 490.63994 117000 -8025.8366 -8025.8366 -8111.6515 -8111.6515 332.11244 332.11244 24176 24176 1534.4434 1534.4434 Loop time of 176.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.098 hours/ns, 5.658 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.13 | 176.13 | 176.13 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.06 Output | 0.0002149 | 0.0002149 | 0.0002149 | 0.0 | 0.00 Modify | 0.44735 | 0.44735 | 0.44735 | 0.0 | 0.25 Other | | 0.0656 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205868 ave 205868 max 205868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205868 Ave neighs/atom = 102.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.566428927106, Press = 0.0934930990682993 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8025.8366 -8025.8366 -8111.6515 -8111.6515 332.11244 332.11244 24176 24176 1534.4434 1534.4434 118000 -8024.5364 -8024.5364 -8109.4674 -8109.4674 328.69199 328.69199 24167.804 24167.804 2474.8202 2474.8202 Loop time of 152.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.297 hours/ns, 6.567 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.75 | 151.75 | 151.75 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096128 | 0.096128 | 0.096128 | 0.0 | 0.06 Output | 0.00016825 | 0.00016825 | 0.00016825 | 0.0 | 0.00 Modify | 0.364 | 0.364 | 0.364 | 0.0 | 0.24 Other | | 0.05896 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206408 ave 206408 max 206408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206408 Ave neighs/atom = 103.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559119413993, Press = 0.579367957792186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8024.5364 -8024.5364 -8109.4674 -8109.4674 328.69199 328.69199 24167.804 24167.804 2474.8202 2474.8202 119000 -8026.9734 -8026.9734 -8111.402 -8111.402 326.74723 326.74723 24188.699 24188.699 461.61468 461.61468 Loop time of 151.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.088 hours/ns, 6.600 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151 | 151 | 151 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096085 | 0.096085 | 0.096085 | 0.0 | 0.06 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.36021 | 0.36021 | 0.36021 | 0.0 | 0.24 Other | | 0.05835 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206430 ave 206430 max 206430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206430 Ave neighs/atom = 103.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55752789261, Press = 1.02120429654039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8026.9734 -8026.9734 -8111.402 -8111.402 326.74723 326.74723 24188.699 24188.699 461.61468 461.61468 120000 -8024.1907 -8024.1907 -8110.3392 -8110.3392 333.40368 333.40368 24223.819 24223.819 -2021.8016 -2021.8016 Loop time of 161.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.535 ns/day, 44.899 hours/ns, 6.187 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 | 161.07 | 161.07 | 161.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 0.06 Output | 0.00016774 | 0.00016774 | 0.00016774 | 0.0 | 0.00 Modify | 0.39586 | 0.39586 | 0.39586 | 0.0 | 0.24 Other | | 0.06145 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206166 ave 206166 max 206166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206166 Ave neighs/atom = 103.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577479169206, Press = 0.471570608387425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8024.1907 -8024.1907 -8110.3392 -8110.3392 333.40368 333.40368 24223.819 24223.819 -2021.8016 -2021.8016 121000 -8022.2118 -8022.2118 -8109.1267 -8109.1267 336.3696 336.3696 24215.714 24215.714 -1016.5658 -1016.5658 Loop time of 159.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.543 ns/day, 44.224 hours/ns, 6.281 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 | 158.66 | 158.66 | 158.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.06 Output | 0.00020712 | 0.00020712 | 0.00020712 | 0.0 | 0.00 Modify | 0.38833 | 0.38833 | 0.38833 | 0.0 | 0.24 Other | | 0.06106 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205438 ave 205438 max 205438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205438 Ave neighs/atom = 102.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.584339192236, Press = -0.000821092629701412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8022.2118 -8022.2118 -8109.1267 -8109.1267 336.3696 336.3696 24215.714 24215.714 -1016.5658 -1016.5658 122000 -8026.7347 -8026.7347 -8110.9862 -8110.9862 326.06229 326.06229 24194.319 24194.319 215.6979 215.6979 Loop time of 150.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.916 hours/ns, 6.627 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 | 150.38 | 150.38 | 150.38 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096799 | 0.096799 | 0.096799 | 0.0 | 0.06 Output | 0.00016933 | 0.00016933 | 0.00016933 | 0.0 | 0.00 Modify | 0.36014 | 0.36014 | 0.36014 | 0.0 | 0.24 Other | | 0.05726 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205248 ave 205248 max 205248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205248 Ave neighs/atom = 102.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.602413231433, Press = 0.121298765075874 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8026.7347 -8026.7347 -8110.9862 -8110.9862 326.06229 326.06229 24194.319 24194.319 215.6979 215.6979 123000 -8023.3439 -8023.3439 -8111.2317 -8111.2317 340.13467 340.13467 24202.75 24202.75 -373.04939 -373.04939 Loop time of 151.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.966 hours/ns, 6.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.56 | 150.56 | 150.56 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096703 | 0.096703 | 0.096703 | 0.0 | 0.06 Output | 0.00017092 | 0.00017092 | 0.00017092 | 0.0 | 0.00 Modify | 0.36061 | 0.36061 | 0.36061 | 0.0 | 0.24 Other | | 0.05707 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206130 ave 206130 max 206130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206130 Ave neighs/atom = 103.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.603340079854, Press = 0.0368360751866968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8023.3439 -8023.3439 -8111.2317 -8111.2317 340.13467 340.13467 24202.75 24202.75 -373.04939 -373.04939 124000 -8028.193 -8028.193 -8113.7681 -8113.7681 331.18426 331.18426 24187.728 24187.728 110.34169 110.34169 Loop time of 152.281 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.300 hours/ns, 6.567 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 | 151.76 | 151.76 | 151.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098146 | 0.098146 | 0.098146 | 0.0 | 0.06 Output | 0.0001708 | 0.0001708 | 0.0001708 | 0.0 | 0.00 Modify | 0.36608 | 0.36608 | 0.36608 | 0.0 | 0.24 Other | | 0.05731 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205892 ave 205892 max 205892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205892 Ave neighs/atom = 102.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.593449458235, Press = -0.0647000395105463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8028.193 -8028.193 -8113.7681 -8113.7681 331.18426 331.18426 24187.728 24187.728 110.34169 110.34169 125000 -8024.358 -8024.358 -8111.24 -8111.24 336.24216 336.24216 24179.203 24179.203 1281.6785 1281.6785 Loop time of 159.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.540 ns/day, 44.444 hours/ns, 6.250 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 | 159.45 | 159.45 | 159.45 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.06 Output | 0.00026158 | 0.00026158 | 0.00026158 | 0.0 | 0.00 Modify | 0.38637 | 0.38637 | 0.38637 | 0.0 | 0.24 Other | | 0.0604 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206232 ave 206232 max 206232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206232 Ave neighs/atom = 103.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578198435215, Press = -0.188392433698316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8024.358 -8024.358 -8111.24 -8111.24 336.24216 336.24216 24179.203 24179.203 1281.6785 1281.6785 126000 -8025.4683 -8025.4683 -8109.8591 -8109.8591 326.60129 326.60129 24163.622 24163.622 2758.4402 2758.4402 Loop time of 176.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.057 hours/ns, 5.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.99 | 175.99 | 175.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 0.06 Output | 0.00025656 | 0.00025656 | 0.00025656 | 0.0 | 0.00 Modify | 0.44156 | 0.44156 | 0.44156 | 0.0 | 0.25 Other | | 0.06542 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206262 ave 206262 max 206262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206262 Ave neighs/atom = 103.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550837564027, Press = 0.210676657786917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8025.4683 -8025.4683 -8109.8591 -8109.8591 326.60129 326.60129 24163.622 24163.622 2758.4402 2758.4402 127000 -8023.477 -8023.477 -8109.5767 -8109.5767 333.21462 333.21462 24160.993 24160.993 3095.6064 3095.6064 Loop time of 154.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.892 hours/ns, 6.476 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 | 153.88 | 153.88 | 153.88 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098409 | 0.098409 | 0.098409 | 0.0 | 0.06 Output | 0.0002092 | 0.0002092 | 0.0002092 | 0.0 | 0.00 Modify | 0.36993 | 0.36993 | 0.36993 | 0.0 | 0.24 Other | | 0.05866 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206574 ave 206574 max 206574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206574 Ave neighs/atom = 103.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538718625968, Press = 0.566148118367952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8023.477 -8023.477 -8109.5767 -8109.5767 333.21462 333.21462 24160.993 24160.993 3095.6064 3095.6064 128000 -8025.5945 -8025.5945 -8111.0185 -8111.0185 330.59969 330.59969 24175.658 24175.658 1698.183 1698.183 Loop time of 172.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.789 hours/ns, 5.813 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 | 171.44 | 171.44 | 171.44 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.06 Output | 0.00016637 | 0.00016637 | 0.00016637 | 0.0 | 0.00 Modify | 0.42806 | 0.42806 | 0.42806 | 0.0 | 0.25 Other | | 0.06441 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206620 ave 206620 max 206620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206620 Ave neighs/atom = 103.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528425309582, Press = 0.875401435835879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8025.5945 -8025.5945 -8111.0185 -8111.0185 330.59969 330.59969 24175.658 24175.658 1698.183 1698.183 129000 -8021.3178 -8021.3178 -8110.1845 -8110.1845 343.92307 343.92307 24210.872 24210.872 -1018.8293 -1018.8293 Loop time of 176.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.153 hours/ns, 5.651 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 | 176.33 | 176.33 | 176.33 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.06 Output | 0.00020825 | 0.00020825 | 0.00020825 | 0.0 | 0.00 Modify | 0.44448 | 0.44448 | 0.44448 | 0.0 | 0.25 Other | | 0.06568 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206294 ave 206294 max 206294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206294 Ave neighs/atom = 103.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527461429729, Press = 0.327306219959295 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8021.3178 -8021.3178 -8110.1845 -8110.1845 343.92307 343.92307 24210.872 24210.872 -1018.8293 -1018.8293 130000 -8027.1341 -8027.1341 -8110.9664 -8110.9664 324.43991 324.43991 24206.375 24206.375 -855.44077 -855.44077 Loop time of 169.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.117 hours/ns, 5.895 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.03 | 169.03 | 169.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.06 Output | 0.00025338 | 0.00025338 | 0.00025338 | 0.0 | 0.00 Modify | 0.42042 | 0.42042 | 0.42042 | 0.0 | 0.25 Other | | 0.06413 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205396 ave 205396 max 205396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205396 Ave neighs/atom = 102.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.53184071697, Press = 0.17009183920434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8027.1341 -8027.1341 -8110.9664 -8110.9664 324.43991 324.43991 24206.375 24206.375 -855.44077 -855.44077 131000 -8026.8939 -8026.8939 -8110.6474 -8110.6474 324.13492 324.13492 24203.701 24203.701 -518.07204 -518.07204 Loop time of 174.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.551 hours/ns, 5.721 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.17 | 174.17 | 174.17 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.06 Output | 0.00021274 | 0.00021274 | 0.00021274 | 0.0 | 0.00 Modify | 0.43723 | 0.43723 | 0.43723 | 0.0 | 0.25 Other | | 0.06513 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205700 ave 205700 max 205700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205700 Ave neighs/atom = 102.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529318138015, Press = -0.0277257623646209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8026.8939 -8026.8939 -8110.6474 -8110.6474 324.13492 324.13492 24203.701 24203.701 -518.07204 -518.07204 132000 -8024.0861 -8024.0861 -8112.3642 -8112.3642 341.64511 341.64511 24219.207 24219.207 -2057.0125 -2057.0125 Loop time of 176.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.147 hours/ns, 5.652 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.31 | 176.31 | 176.31 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.06 Output | 0.00025695 | 0.00025695 | 0.00025695 | 0.0 | 0.00 Modify | 0.44596 | 0.44596 | 0.44596 | 0.0 | 0.25 Other | | 0.06687 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205618 ave 205618 max 205618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205618 Ave neighs/atom = 102.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510851976448, Press = -0.178520134533198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8024.0861 -8024.0861 -8112.3642 -8112.3642 341.64511 341.64511 24219.207 24219.207 -2057.0125 -2057.0125 133000 -8023.8072 -8023.8072 -8110.7211 -8110.7211 336.36571 336.36571 24212.197 24212.197 -1103.8965 -1103.8965 Loop time of 177.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.254 hours/ns, 5.640 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.69 | 176.69 | 176.69 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.06 Output | 0.00020966 | 0.00020966 | 0.00020966 | 0.0 | 0.00 Modify | 0.44721 | 0.44721 | 0.44721 | 0.0 | 0.25 Other | | 0.06671 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205604 ave 205604 max 205604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205604 Ave neighs/atom = 102.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527014404492, Press = -0.475635721552827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8023.8072 -8023.8072 -8110.7211 -8110.7211 336.36571 336.36571 24212.197 24212.197 -1103.8965 -1103.8965 134000 -8026.2549 -8026.2549 -8112.1694 -8112.1694 332.49771 332.49771 24183.182 24183.182 814.10432 814.10432 Loop time of 174.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.494 ns/day, 48.600 hours/ns, 5.716 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.35 | 174.35 | 174.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.06 Output | 0.0002325 | 0.0002325 | 0.0002325 | 0.0 | 0.00 Modify | 0.43936 | 0.43936 | 0.43936 | 0.0 | 0.25 Other | | 0.06573 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205526 ave 205526 max 205526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205526 Ave neighs/atom = 102.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532653809611, Press = -0.434313250707338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8026.2549 -8026.2549 -8112.1694 -8112.1694 332.49771 332.49771 24183.182 24183.182 814.10432 814.10432 135000 -8026.817 -8026.817 -8111.1974 -8111.1974 326.5609 326.5609 24163.793 24163.793 2498.3819 2498.3819 Loop time of 153.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.533 hours/ns, 6.531 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.59 | 152.59 | 152.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096898 | 0.096898 | 0.096898 | 0.0 | 0.06 Output | 0.00022329 | 0.00022329 | 0.00022329 | 0.0 | 0.00 Modify | 0.36693 | 0.36693 | 0.36693 | 0.0 | 0.24 Other | | 0.05933 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206248 ave 206248 max 206248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206248 Ave neighs/atom = 103.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.536934734311, Press = -0.313555942746468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8026.817 -8026.817 -8111.1974 -8111.1974 326.5609 326.5609 24163.793 24163.793 2498.3819 2498.3819 136000 -8025.5591 -8025.5591 -8112.0387 -8112.0387 334.68477 334.68477 24149.31 24149.31 3492.1801 3492.1801 Loop time of 176.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.016 hours/ns, 5.667 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 | 175.84 | 175.84 | 175.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.44404 | 0.44404 | 0.44404 | 0.0 | 0.25 Other | | 0.06562 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206450 ave 206450 max 206450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206450 Ave neighs/atom = 103.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508818128786, Press = 0.207701354305761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8025.5591 -8025.5591 -8112.0387 -8112.0387 334.68477 334.68477 24149.31 24149.31 3492.1801 3492.1801 137000 -8023.6484 -8023.6484 -8111.712 -8111.712 340.8151 340.8151 24153.274 24153.274 3357.1192 3357.1192 Loop time of 176.933 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.148 hours/ns, 5.652 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 | 176.32 | 176.32 | 176.32 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.06 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.43962 | 0.43962 | 0.43962 | 0.0 | 0.25 Other | | 0.06568 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207080 ave 207080 max 207080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207080 Ave neighs/atom = 103.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.514179868138, Press = 0.824972522199388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8023.6484 -8023.6484 -8111.712 -8111.712 340.8151 340.8151 24153.274 24153.274 3357.1192 3357.1192 138000 -8024.6064 -8024.6064 -8111.2829 -8111.2829 335.44666 335.44666 24199.697 24199.697 -120.87491 -120.87491 Loop time of 175.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.688 hours/ns, 5.705 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 | 174.66 | 174.66 | 174.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.06 Output | 0.00016765 | 0.00016765 | 0.00016765 | 0.0 | 0.00 Modify | 0.44377 | 0.44377 | 0.44377 | 0.0 | 0.25 Other | | 0.06501 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206910 ave 206910 max 206910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206910 Ave neighs/atom = 103.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508421381714, Press = 0.554368737402195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8024.6064 -8024.6064 -8111.2829 -8111.2829 335.44666 335.44666 24199.697 24199.697 -120.87491 -120.87491 139000 -8022.1904 -8022.1904 -8109.6601 -8109.6601 338.51675 338.51675 24219.824 24219.824 -1408.7083 -1408.7083 Loop time of 151.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.980 hours/ns, 6.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.62 | 150.62 | 150.62 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096173 | 0.096173 | 0.096173 | 0.0 | 0.06 Output | 0.00017031 | 0.00017031 | 0.00017031 | 0.0 | 0.00 Modify | 0.35882 | 0.35882 | 0.35882 | 0.0 | 0.24 Other | | 0.05799 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205980 ave 205980 max 205980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205980 Ave neighs/atom = 102.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530192125903, Press = 0.316053773572747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8022.1904 -8022.1904 -8109.6601 -8109.6601 338.51675 338.51675 24219.824 24219.824 -1408.7083 -1408.7083 140000 -8026.8741 -8026.8741 -8112.1047 -8112.1047 329.85125 329.85125 24214.645 24214.645 -1669.1404 -1669.1404 Loop time of 156.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.356 hours/ns, 6.407 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.54 | 155.54 | 155.54 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09963 | 0.09963 | 0.09963 | 0.0 | 0.06 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.37735 | 0.37735 | 0.37735 | 0.0 | 0.24 Other | | 0.06029 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205378 ave 205378 max 205378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205378 Ave neighs/atom = 102.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529450996191, Press = 0.0208295219918795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8026.8741 -8026.8741 -8112.1047 -8112.1047 329.85125 329.85125 24214.645 24214.645 -1669.1404 -1669.1404 141000 -8022.0646 -8022.0646 -8109.3382 -8109.3382 337.75774 337.75774 24228.193 24228.193 -2039.1683 -2039.1683 Loop time of 176.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.995 hours/ns, 5.669 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 | 175.77 | 175.77 | 175.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.06 Output | 0.00021312 | 0.00021312 | 0.00021312 | 0.0 | 0.00 Modify | 0.44326 | 0.44326 | 0.44326 | 0.0 | 0.25 Other | | 0.06528 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205518 ave 205518 max 205518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205518 Ave neighs/atom = 102.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52746508025, Press = -0.129201488746339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8022.0646 -8022.0646 -8109.3382 -8109.3382 337.75774 337.75774 24228.193 24228.193 -2039.1683 -2039.1683 142000 -8026.304 -8026.304 -8112.2328 -8112.2328 332.55317 332.55317 24223.906 24223.906 -2327.1721 -2327.1721 Loop time of 176.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.964 hours/ns, 5.673 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 | 175.65 | 175.65 | 175.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.06 Output | 0.00017074 | 0.00017074 | 0.00017074 | 0.0 | 0.00 Modify | 0.44791 | 0.44791 | 0.44791 | 0.0 | 0.25 Other | | 0.0664 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205340 ave 205340 max 205340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205340 Ave neighs/atom = 102.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52503570135, Press = -0.942527162428955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8026.304 -8026.304 -8112.2328 -8112.2328 332.55317 332.55317 24223.906 24223.906 -2327.1721 -2327.1721 143000 -8023.6029 -8023.6029 -8109.712 -8109.712 333.25124 333.25124 24184.49 24184.49 1382.7607 1382.7607 Loop time of 176.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.491 ns/day, 48.922 hours/ns, 5.678 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 | 175.5 | 175.5 | 175.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.06 Output | 0.00016886 | 0.00016886 | 0.00016886 | 0.0 | 0.00 Modify | 0.44547 | 0.44547 | 0.44547 | 0.0 | 0.25 Other | | 0.06615 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205480 ave 205480 max 205480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205480 Ave neighs/atom = 102.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498412521408, Press = -0.499465838123525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8023.6029 -8023.6029 -8109.712 -8109.712 333.25124 333.25124 24184.49 24184.49 1382.7607 1382.7607 144000 -8025.6861 -8025.6861 -8110.587 -8110.587 328.57532 328.57532 24166.161 24166.161 2244.1505 2244.1505 Loop time of 176.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.087 hours/ns, 5.659 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 | 176.09 | 176.09 | 176.09 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.06 Output | 0.00016963 | 0.00016963 | 0.00016963 | 0.0 | 0.00 Modify | 0.4449 | 0.4449 | 0.4449 | 0.0 | 0.25 Other | | 0.06521 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206162 ave 206162 max 206162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206162 Ave neighs/atom = 103.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498177834623, Press = -0.0278567176991026 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8025.6861 -8025.6861 -8110.587 -8110.587 328.57532 328.57532 24166.161 24166.161 2244.1505 2244.1505 145000 -8020.2571 -8020.2571 -8110.2966 -8110.2966 348.46209 348.46209 24180.457 24180.457 1395.5258 1395.5258 Loop time of 176.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.044 hours/ns, 5.664 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 | 175.94 | 175.94 | 175.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.06 Output | 0.00017088 | 0.00017088 | 0.00017088 | 0.0 | 0.00 Modify | 0.44577 | 0.44577 | 0.44577 | 0.0 | 0.25 Other | | 0.06567 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206408 ave 206408 max 206408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206408 Ave neighs/atom = 103.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516194423571, Press = 0.292677462494054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8020.2571 -8020.2571 -8110.2966 -8110.2966 348.46209 348.46209 24180.457 24180.457 1395.5258 1395.5258 146000 -8023.6213 -8023.6213 -8110.5118 -8110.5118 336.2751 336.2751 24177.735 24177.735 1524.5435 1524.5435 Loop time of 176.404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.001 hours/ns, 5.669 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 | 175.78 | 175.78 | 175.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.06 Output | 0.0001697 | 0.0001697 | 0.0001697 | 0.0 | 0.00 Modify | 0.44471 | 0.44471 | 0.44471 | 0.0 | 0.25 Other | | 0.06547 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206338 ave 206338 max 206338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206338 Ave neighs/atom = 103.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.515336346149, Press = 0.620113312581102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8023.6213 -8023.6213 -8110.5118 -8110.5118 336.2751 336.2751 24177.735 24177.735 1524.5435 1524.5435 147000 -8025.2325 -8025.2325 -8110.7951 -8110.7951 331.13619 331.13619 24193.547 24193.547 371.57243 371.57243 Loop time of 176.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.040 hours/ns, 5.664 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 | 175.92 | 175.92 | 175.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.06 Output | 0.00021344 | 0.00021344 | 0.00021344 | 0.0 | 0.00 Modify | 0.44709 | 0.44709 | 0.44709 | 0.0 | 0.25 Other | | 0.0658 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206494 ave 206494 max 206494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206494 Ave neighs/atom = 103.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.534190956827, Press = 0.543636565617602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8025.2325 -8025.2325 -8110.7951 -8110.7951 331.13619 331.13619 24193.547 24193.547 371.57243 371.57243 148000 -8022.5237 -8022.5237 -8109.2761 -8109.2761 335.74073 335.74073 24235.354 24235.354 -2850.3988 -2850.3988 Loop time of 174.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.495 ns/day, 48.440 hours/ns, 5.735 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 | 173.77 | 173.77 | 173.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.06 Output | 0.00016903 | 0.00016903 | 0.00016903 | 0.0 | 0.00 Modify | 0.43506 | 0.43506 | 0.43506 | 0.0 | 0.25 Other | | 0.06466 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206060 ave 206060 max 206060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206060 Ave neighs/atom = 103.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543613724828, Press = 0.635353225268041 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8022.5237 -8022.5237 -8109.2761 -8109.2761 335.74073 335.74073 24235.354 24235.354 -2850.3988 -2850.3988 149000 -8026.963 -8026.963 -8110.6369 -8110.6369 323.82645 323.82645 24240.556 24240.556 -3494.9741 -3494.9741 Loop time of 150.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.860 hours/ns, 6.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.18 | 150.18 | 150.18 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097297 | 0.097297 | 0.097297 | 0.0 | 0.06 Output | 0.00020334 | 0.00020334 | 0.00020334 | 0.0 | 0.00 Modify | 0.36033 | 0.36033 | 0.36033 | 0.0 | 0.24 Other | | 0.05801 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205106 ave 205106 max 205106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205106 Ave neighs/atom = 102.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544077267647, Press = 0.168670675929573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8026.963 -8026.963 -8110.6369 -8110.6369 323.82645 323.82645 24240.556 24240.556 -3494.9741 -3494.9741 150000 -8019.6717 -8019.6717 -8108.5852 -8108.5852 344.10442 344.10442 24222.469 24222.469 -1392.221 -1392.221 Loop time of 150.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.939 hours/ns, 6.623 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.46 | 150.46 | 150.46 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098179 | 0.098179 | 0.098179 | 0.0 | 0.07 Output | 0.00020485 | 0.00020485 | 0.00020485 | 0.0 | 0.00 Modify | 0.36173 | 0.36173 | 0.36173 | 0.0 | 0.24 Other | | 0.05769 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205154 ave 205154 max 205154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205154 Ave neighs/atom = 102.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558627320655, Press = 0.0307623242428669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8019.6717 -8019.6717 -8108.5852 -8108.5852 344.10442 344.10442 24222.469 24222.469 -1392.221 -1392.221 151000 -8026.5625 -8026.5625 -8113.287 -8113.287 335.63267 335.63267 24198.865 24198.865 -765.50498 -765.50498 Loop time of 151.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.974 hours/ns, 6.618 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.59 | 150.59 | 150.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097372 | 0.097372 | 0.097372 | 0.0 | 0.06 Output | 0.00017247 | 0.00017247 | 0.00017247 | 0.0 | 0.00 Modify | 0.36136 | 0.36136 | 0.36136 | 0.0 | 0.24 Other | | 0.05801 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205352 ave 205352 max 205352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205352 Ave neighs/atom = 102.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561177020647, Press = 0.0186124089395652 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8026.5625 -8026.5625 -8113.287 -8113.287 335.63267 335.63267 24198.865 24198.865 -765.50498 -765.50498 152000 -8020.8216 -8020.8216 -8107.2805 -8107.2805 334.60473 334.60473 24196.742 24196.742 554.71903 554.71903 Loop time of 151.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.095 hours/ns, 6.599 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.02 | 151.02 | 151.02 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098161 | 0.098161 | 0.098161 | 0.0 | 0.06 Output | 0.00017117 | 0.00017117 | 0.00017117 | 0.0 | 0.00 Modify | 0.36112 | 0.36112 | 0.36112 | 0.0 | 0.24 Other | | 0.05837 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206044 ave 206044 max 206044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206044 Ave neighs/atom = 103.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.574632347308, Press = -0.0261194386866553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8020.8216 -8020.8216 -8107.2805 -8107.2805 334.60473 334.60473 24196.742 24196.742 554.71903 554.71903 153000 -8027.632 -8027.632 -8113.9034 -8113.9034 333.87923 333.87923 24155.01 24155.01 2711.5559 2711.5559 Loop time of 151.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.026 hours/ns, 6.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.78 | 150.78 | 150.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097615 | 0.097615 | 0.097615 | 0.0 | 0.06 Output | 0.00016882 | 0.00016882 | 0.00016882 | 0.0 | 0.00 Modify | 0.36036 | 0.36036 | 0.36036 | 0.0 | 0.24 Other | | 0.05782 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205802 ave 205802 max 205802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205802 Ave neighs/atom = 102.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.580584523027, Press = -0.03783718116433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8027.632 -8027.632 -8113.9034 -8113.9034 333.87923 333.87923 24155.01 24155.01 2711.5559 2711.5559 154000 -8024.4292 -8024.4292 -8112.3881 -8112.3881 340.41 340.41 24149.844 24149.844 3428.8877 3428.8877 Loop time of 151.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.186 hours/ns, 6.585 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.35 | 151.35 | 151.35 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098373 | 0.098373 | 0.098373 | 0.0 | 0.06 Output | 0.00017004 | 0.00017004 | 0.00017004 | 0.0 | 0.00 Modify | 0.36117 | 0.36117 | 0.36117 | 0.0 | 0.24 Other | | 0.05755 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206858 ave 206858 max 206858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206858 Ave neighs/atom = 103.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586640534802, Press = 0.341031204508142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8024.4292 -8024.4292 -8112.3881 -8112.3881 340.41 340.41 24149.844 24149.844 3428.8877 3428.8877 155000 -8023.8694 -8023.8694 -8112.8816 -8112.8816 344.48635 344.48635 24177.501 24177.501 1151.4119 1151.4119 Loop time of 157.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.777 hours/ns, 6.345 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.06 | 157.06 | 157.06 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.06 Output | 0.00016857 | 0.00016857 | 0.00016857 | 0.0 | 0.00 Modify | 0.38045 | 0.38045 | 0.38045 | 0.0 | 0.24 Other | | 0.0601 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206956 ave 206956 max 206956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206956 Ave neighs/atom = 103.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591565019672, Press = 0.589257514043946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8023.8694 -8023.8694 -8112.8816 -8112.8816 344.48635 344.48635 24177.501 24177.501 1151.4119 1151.4119 156000 -8030.2416 -8030.2416 -8115.0041 -8115.0041 328.03981 328.03981 24189.076 24189.076 -433.33525 -433.33525 Loop time of 177.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.486 ns/day, 49.333 hours/ns, 5.631 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.98 | 176.98 | 176.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10989 | 0.10989 | 0.10989 | 0.0 | 0.06 Output | 0.0001731 | 0.0001731 | 0.0001731 | 0.0 | 0.00 Modify | 0.44259 | 0.44259 | 0.44259 | 0.0 | 0.25 Other | | 0.06636 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206386 ave 206386 max 206386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206386 Ave neighs/atom = 103.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.587306821235, Press = 0.452793715480176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8030.2416 -8030.2416 -8115.0041 -8115.0041 328.03981 328.03981 24189.076 24189.076 -433.33525 -433.33525 157000 -8024.3421 -8024.3421 -8111.4743 -8111.4743 337.21039 337.21039 24207.119 24207.119 -949.47119 -949.47119 Loop time of 177.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.281 hours/ns, 5.637 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.78 | 176.78 | 176.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 0.06 Output | 0.00017011 | 0.00017011 | 0.00017011 | 0.0 | 0.00 Modify | 0.44993 | 0.44993 | 0.44993 | 0.0 | 0.25 Other | | 0.06659 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206280 ave 206280 max 206280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206280 Ave neighs/atom = 103.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572715553862, Press = 0.226678032098153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8024.3421 -8024.3421 -8111.4743 -8111.4743 337.21039 337.21039 24207.119 24207.119 -949.47119 -949.47119 158000 -8026.1197 -8026.1197 -8113.3294 -8113.3294 337.51062 337.51062 24206.69 24206.69 -1249.9418 -1249.9418 Loop time of 177.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.230 hours/ns, 5.642 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.61 | 176.61 | 176.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 0.06 Output | 0.00021436 | 0.00021436 | 0.00021436 | 0.0 | 0.00 Modify | 0.4456 | 0.4456 | 0.4456 | 0.0 | 0.25 Other | | 0.06553 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205724 ave 205724 max 205724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205724 Ave neighs/atom = 102.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569465814256, Press = 0.102210734953807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8026.1197 -8026.1197 -8113.3294 -8113.3294 337.51062 337.51062 24206.69 24206.69 -1249.9418 -1249.9418 159000 -8024.7046 -8024.7046 -8108.9367 -8108.9367 325.98703 325.98703 24197.166 24197.166 415.79836 415.79836 Loop time of 176.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.093 hours/ns, 5.658 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.12 | 176.12 | 176.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.06 Output | 0.00017368 | 0.00017368 | 0.00017368 | 0.0 | 0.00 Modify | 0.4436 | 0.4436 | 0.4436 | 0.0 | 0.25 Other | | 0.06543 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205876 ave 205876 max 205876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205876 Ave neighs/atom = 102.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.570750928496, Press = -0.0867399183438603 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8024.7046 -8024.7046 -8108.9367 -8108.9367 325.98703 325.98703 24197.166 24197.166 415.79836 415.79836 160000 -8022.7648 -8022.7648 -8110.8746 -8110.8746 340.9939 340.9939 24194.571 24194.571 359.8777 359.8777 Loop time of 176.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.031 hours/ns, 5.665 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 | 175.89 | 175.89 | 175.89 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.06 Output | 0.00021507 | 0.00021507 | 0.00021507 | 0.0 | 0.00 Modify | 0.4459 | 0.4459 | 0.4459 | 0.0 | 0.25 Other | | 0.06535 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205950 ave 205950 max 205950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205950 Ave neighs/atom = 102.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56906025444, Press = -0.09509096528022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8022.7648 -8022.7648 -8110.8746 -8110.8746 340.9939 340.9939 24194.571 24194.571 359.8777 359.8777 161000 -8024.2869 -8024.2869 -8110.3344 -8110.3344 333.01277 333.01277 24163.012 24163.012 2886.3631 2886.3631 Loop time of 176.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.983 hours/ns, 5.671 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.72 | 175.72 | 175.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.06 Output | 0.00020861 | 0.00020861 | 0.00020861 | 0.0 | 0.00 Modify | 0.44303 | 0.44303 | 0.44303 | 0.0 | 0.25 Other | | 0.06549 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205932 ave 205932 max 205932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205932 Ave neighs/atom = 102.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.592584385594, Press = -0.180707114369704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8024.2869 -8024.2869 -8110.3344 -8110.3344 333.01277 333.01277 24163.012 24163.012 2886.3631 2886.3631 162000 -8023.0593 -8023.0593 -8110.197 -8110.197 337.23198 337.23198 24156.412 24156.412 3447.9011 3447.9011 Loop time of 176.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.077 hours/ns, 5.660 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 | 176.06 | 176.06 | 176.06 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.06 Output | 0.00055802 | 0.00055802 | 0.00055802 | 0.0 | 0.00 Modify | 0.44539 | 0.44539 | 0.44539 | 0.0 | 0.25 Other | | 0.06591 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206700 ave 206700 max 206700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206700 Ave neighs/atom = 103.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.593585324082, Press = 0.23718805921986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8023.0593 -8023.0593 -8110.197 -8110.197 337.23198 337.23198 24156.412 24156.412 3447.9011 3447.9011 163000 -8024.1884 -8024.1884 -8110.7011 -8110.7011 334.81295 334.81295 24170.569 24170.569 2280.6145 2280.6145 Loop time of 176.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.072 hours/ns, 5.661 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 | 176.04 | 176.04 | 176.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.06 Output | 0.00021013 | 0.00021013 | 0.00021013 | 0.0 | 0.00 Modify | 0.44382 | 0.44382 | 0.44382 | 0.0 | 0.25 Other | | 0.06562 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206674 ave 206674 max 206674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206674 Ave neighs/atom = 103.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.604678780557, Press = 0.407285968027446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8024.1884 -8024.1884 -8110.7011 -8110.7011 334.81295 334.81295 24170.569 24170.569 2280.6145 2280.6145 164000 -8025.0897 -8025.0897 -8110.9146 -8110.9146 332.15147 332.15147 24196.877 24196.877 -14.867745 -14.867745 Loop time of 176.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.085 hours/ns, 5.659 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 | 176.09 | 176.09 | 176.09 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.06 Output | 0.00021093 | 0.00021093 | 0.00021093 | 0.0 | 0.00 Modify | 0.44246 | 0.44246 | 0.44246 | 0.0 | 0.25 Other | | 0.06572 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206490 ave 206490 max 206490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206490 Ave neighs/atom = 103.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.606857949563, Press = 0.369773913647761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8025.0897 -8025.0897 -8110.9146 -8110.9146 332.15147 332.15147 24196.877 24196.877 -14.867745 -14.867745 165000 -8022.4977 -8022.4977 -8109.8468 -8109.8468 338.0501 338.0501 24214.793 24214.793 -1096.1387 -1096.1387 Loop time of 162.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.149 hours/ns, 6.152 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 | 161.97 | 161.97 | 161.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 0.06 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.40049 | 0.40049 | 0.40049 | 0.0 | 0.25 Other | | 0.0621 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206022 ave 206022 max 206022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206022 Ave neighs/atom = 103.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.617467798261, Press = 0.173147788908255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8022.4977 -8022.4977 -8109.8468 -8109.8468 338.0501 338.0501 24214.793 24214.793 -1096.1387 -1096.1387 166000 -8024.0059 -8024.0059 -8111.2778 -8111.2778 337.75133 337.75133 24212.712 24212.712 -1316.9569 -1316.9569 Loop time of 155.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.214 hours/ns, 6.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.04 | 155.04 | 155.04 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099708 | 0.099708 | 0.099708 | 0.0 | 0.06 Output | 0.00017248 | 0.00017248 | 0.00017248 | 0.0 | 0.00 Modify | 0.37353 | 0.37353 | 0.37353 | 0.0 | 0.24 Other | | 0.05885 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205558 ave 205558 max 205558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205558 Ave neighs/atom = 102.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599700208584, Press = -0.0214958903331219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8024.0059 -8024.0059 -8111.2778 -8111.2778 337.75133 337.75133 24212.712 24212.712 -1316.9569 -1316.9569 167000 -8027.4648 -8027.4648 -8111.09 -8111.09 323.63806 323.63806 24200.633 24200.633 -512.99792 -512.99792 Loop time of 156.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.608 hours/ns, 6.370 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.45 | 156.45 | 156.45 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.06 Output | 0.00016869 | 0.00016869 | 0.00016869 | 0.0 | 0.00 Modify | 0.37889 | 0.37889 | 0.37889 | 0.0 | 0.24 Other | | 0.0599 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205782 ave 205782 max 205782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205782 Ave neighs/atom = 102.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586334864091, Press = -0.283144331205901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8027.4648 -8027.4648 -8111.09 -8111.09 323.63806 323.63806 24200.633 24200.633 -512.99792 -512.99792 168000 -8024.8074 -8024.8074 -8112.2253 -8112.2253 338.31615 338.31615 24182.582 24182.582 920.21078 920.21078 Loop time of 166.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.385 hours/ns, 5.988 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 | 166.4 | 166.4 | 166.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10566 | 0.10566 | 0.10566 | 0.0 | 0.06 Output | 0.00016865 | 0.00016865 | 0.00016865 | 0.0 | 0.00 Modify | 0.41563 | 0.41563 | 0.41563 | 0.0 | 0.25 Other | | 0.06308 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205928 ave 205928 max 205928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205928 Ave neighs/atom = 102.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577629142965, Press = -0.287003627925562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8024.8074 -8024.8074 -8112.2253 -8112.2253 338.31615 338.31615 24182.582 24182.582 920.21078 920.21078 169000 -8024.9616 -8024.9616 -8111.1146 -8111.1146 333.42135 333.42135 24164.738 24164.738 2497.0016 2497.0016 Loop time of 177.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.324 hours/ns, 5.632 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.95 | 176.95 | 176.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.06 Output | 0.00021735 | 0.00021735 | 0.00021735 | 0.0 | 0.00 Modify | 0.44567 | 0.44567 | 0.44567 | 0.0 | 0.25 Other | | 0.06542 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206372 ave 206372 max 206372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206372 Ave neighs/atom = 103.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.57877282805, Press = -0.0229457187376301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8024.9616 -8024.9616 -8111.1146 -8111.1146 333.42135 333.42135 24164.738 24164.738 2497.0016 2497.0016 170000 -8019.5698 -8019.5698 -8105.9537 -8105.9537 334.31449 334.31449 24170.092 24170.092 3195.4595 3195.4595 Loop time of 171.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.505 ns/day, 47.532 hours/ns, 5.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.52 | 170.52 | 170.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 0.06 Output | 0.00020555 | 0.00020555 | 0.00020555 | 0.0 | 0.00 Modify | 0.42569 | 0.42569 | 0.42569 | 0.0 | 0.25 Other | | 0.06425 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206580 ave 206580 max 206580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206580 Ave neighs/atom = 103.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577850233887, Press = 0.351985487620624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8019.5698 -8019.5698 -8105.9537 -8105.9537 334.31449 334.31449 24170.092 24170.092 3195.4595 3195.4595 171000 -8024.8495 -8024.8495 -8110.8291 -8110.8291 332.75017 332.75017 24175.717 24175.717 1594.1402 1594.1402 Loop time of 151.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.119 hours/ns, 6.595 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.11 | 151.11 | 151.11 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096383 | 0.096383 | 0.096383 | 0.0 | 0.06 Output | 0.00016831 | 0.00016831 | 0.00016831 | 0.0 | 0.00 Modify | 0.36048 | 0.36048 | 0.36048 | 0.0 | 0.24 Other | | 0.05933 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206338 ave 206338 max 206338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206338 Ave neighs/atom = 103.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598391691104, Press = 0.390148136409994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8024.8495 -8024.8495 -8110.8291 -8110.8291 332.75017 332.75017 24175.717 24175.717 1594.1402 1594.1402 172000 -8021.1256 -8021.1256 -8109.3582 -8109.3582 341.46905 341.46905 24198.361 24198.361 103.63867 103.63867 Loop time of 151.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.082 hours/ns, 6.601 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.98 | 150.98 | 150.98 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097201 | 0.097201 | 0.097201 | 0.0 | 0.06 Output | 0.00017045 | 0.00017045 | 0.00017045 | 0.0 | 0.00 Modify | 0.36025 | 0.36025 | 0.36025 | 0.0 | 0.24 Other | | 0.05891 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206314 ave 206314 max 206314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206314 Ave neighs/atom = 103.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.605632331192, Press = 0.320476672695288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8021.1256 -8021.1256 -8109.3582 -8109.3582 341.46905 341.46905 24198.361 24198.361 103.63867 103.63867 173000 -8026.6206 -8026.6206 -8110.9271 -8110.9271 326.27491 326.27491 24207.074 24207.074 -899.47854 -899.47854 Loop time of 151.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.979 hours/ns, 6.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.61 | 150.61 | 150.61 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096249 | 0.096249 | 0.096249 | 0.0 | 0.06 Output | 0.00016644 | 0.00016644 | 0.00016644 | 0.0 | 0.00 Modify | 0.36032 | 0.36032 | 0.36032 | 0.0 | 0.24 Other | | 0.05926 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205874 ave 205874 max 205874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205874 Ave neighs/atom = 102.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60638212055, Press = 0.209282778020892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8026.6206 -8026.6206 -8110.9271 -8110.9271 326.27491 326.27491 24207.074 24207.074 -899.47854 -899.47854 174000 -8027.4191 -8027.4191 -8112.5259 -8112.5259 329.37226 329.37226 24203.808 24203.808 -889.93124 -889.93124 Loop time of 150.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.770 hours/ns, 6.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.86 | 149.86 | 149.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095625 | 0.095625 | 0.095625 | 0.0 | 0.06 Output | 0.00016912 | 0.00016912 | 0.00016912 | 0.0 | 0.00 Modify | 0.35906 | 0.35906 | 0.35906 | 0.0 | 0.24 Other | | 0.05823 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205714 ave 205714 max 205714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205714 Ave neighs/atom = 102.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598136324129, Press = 0.0352434456237731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8027.4191 -8027.4191 -8112.5259 -8112.5259 329.37226 329.37226 24203.808 24203.808 -889.93124 -889.93124 175000 -8027.121 -8027.121 -8112.016 -8112.016 328.55272 328.55272 24203.94 24203.94 -977.07324 -977.07324 Loop time of 150.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.831 hours/ns, 6.640 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 | 150.08 | 150.08 | 150.08 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094525 | 0.094525 | 0.094525 | 0.0 | 0.06 Output | 0.00016882 | 0.00016882 | 0.00016882 | 0.0 | 0.00 Modify | 0.35699 | 0.35699 | 0.35699 | 0.0 | 0.24 Other | | 0.05925 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205830 ave 205830 max 205830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205830 Ave neighs/atom = 102.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585244421143, Press = -0.0650847446546832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8027.121 -8027.121 -8112.016 -8112.016 328.55272 328.55272 24203.94 24203.94 -977.07324 -977.07324 176000 -8024.5849 -8024.5849 -8109.3778 -8109.3778 328.15762 328.15762 24194.601 24194.601 610.96196 610.96196 Loop time of 150.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.724 hours/ns, 6.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.69 | 149.69 | 149.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094989 | 0.094989 | 0.094989 | 0.0 | 0.06 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.35886 | 0.35886 | 0.35886 | 0.0 | 0.24 Other | | 0.05868 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205948 ave 205948 max 205948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205948 Ave neighs/atom = 102.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586055133805, Press = -0.0569149978816891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8024.5849 -8024.5849 -8109.3778 -8109.3778 328.15762 328.15762 24194.601 24194.601 610.96196 610.96196 177000 -8032.8215 -8032.8215 -8116.0631 -8116.0631 322.15365 322.15365 24179.852 24179.852 25.151914 25.151914 Loop time of 150.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.788 hours/ns, 6.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.93 | 149.93 | 149.93 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095656 | 0.095656 | 0.095656 | 0.0 | 0.06 Output | 0.00016613 | 0.00016613 | 0.00016613 | 0.0 | 0.00 Modify | 0.35667 | 0.35667 | 0.35667 | 0.0 | 0.24 Other | | 0.05837 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205998 ave 205998 max 205998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205998 Ave neighs/atom = 102.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.568196203429, Press = -0.0575275715974802 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8032.8215 -8032.8215 -8116.0631 -8116.0631 322.15365 322.15365 24179.852 24179.852 25.151914 25.151914 178000 -8024.5128 -8024.5128 -8111.3726 -8111.3726 336.15634 336.15634 24188.734 24188.734 330.19867 330.19867 Loop time of 150.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.924 hours/ns, 6.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.41 | 150.41 | 150.41 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095442 | 0.095442 | 0.095442 | 0.0 | 0.06 Output | 0.00016727 | 0.00016727 | 0.00016727 | 0.0 | 0.00 Modify | 0.35799 | 0.35799 | 0.35799 | 0.0 | 0.24 Other | | 0.05851 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206702 ave 206702 max 206702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206702 Ave neighs/atom = 103.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549504856842, Press = 0.0588289726726147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8024.5128 -8024.5128 -8111.3726 -8111.3726 336.15634 336.15634 24188.734 24188.734 330.19867 330.19867 179000 -8027.7652 -8027.7652 -8113.3132 -8113.3132 331.07961 331.07961 24193.847 24193.847 -212.07855 -212.07855 Loop time of 150.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.835 hours/ns, 6.640 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 | 150.09 | 150.09 | 150.09 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095596 | 0.095596 | 0.095596 | 0.0 | 0.06 Output | 0.00021412 | 0.00021412 | 0.00021412 | 0.0 | 0.00 Modify | 0.35733 | 0.35733 | 0.35733 | 0.0 | 0.24 Other | | 0.05837 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206034 ave 206034 max 206034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206034 Ave neighs/atom = 103.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546408814733, Press = 0.23514030188607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8027.7652 -8027.7652 -8113.3132 -8113.3132 331.07961 331.07961 24193.847 24193.847 -212.07855 -212.07855 180000 -8024.0541 -8024.0541 -8109.859 -8109.859 332.07375 332.07375 24228.544 24228.544 -2375.2699 -2375.2699 Loop time of 150.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.768 hours/ns, 6.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.85 | 149.85 | 149.85 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094979 | 0.094979 | 0.094979 | 0.0 | 0.06 Output | 0.00016806 | 0.00016806 | 0.00016806 | 0.0 | 0.00 Modify | 0.35805 | 0.35805 | 0.35805 | 0.0 | 0.24 Other | | 0.05827 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206228 ave 206228 max 206228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206228 Ave neighs/atom = 103.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535373721483, Press = 0.156471777000275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8024.0541 -8024.0541 -8109.859 -8109.859 332.07375 332.07375 24228.544 24228.544 -2375.2699 -2375.2699 181000 -8030.0524 -8030.0524 -8112.9406 -8112.9406 320.78611 320.78611 24233.688 24233.688 -3506.7248 -3506.7248 Loop time of 150.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.758 hours/ns, 6.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.82 | 149.82 | 149.82 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095326 | 0.095326 | 0.095326 | 0.0 | 0.06 Output | 0.00020666 | 0.00020666 | 0.00020666 | 0.0 | 0.00 Modify | 0.35712 | 0.35712 | 0.35712 | 0.0 | 0.24 Other | | 0.0591 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205408 ave 205408 max 205408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205408 Ave neighs/atom = 102.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.521252447987, Press = -0.181922829333876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8030.0524 -8030.0524 -8112.9406 -8112.9406 320.78611 320.78611 24233.688 24233.688 -3506.7248 -3506.7248 182000 -8024.7945 -8024.7945 -8109.9133 -8109.9133 329.41867 329.41867 24223.693 24223.693 -1993.3821 -1993.3821 Loop time of 165.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.521 ns/day, 46.046 hours/ns, 6.033 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 | 165.19 | 165.19 | 165.19 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 0.06 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.40795 | 0.40795 | 0.40795 | 0.0 | 0.25 Other | | 0.06231 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205442 ave 205442 max 205442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205442 Ave neighs/atom = 102.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516762356967, Press = -0.371306012584144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8024.7945 -8024.7945 -8109.9133 -8109.9133 329.41867 329.41867 24223.693 24223.693 -1993.3821 -1993.3821 183000 -8025.6733 -8025.6733 -8111.937 -8111.937 333.84925 333.84925 24195.379 24195.379 -4.5597766 -4.5597766 Loop time of 151.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.962 hours/ns, 6.620 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 | 150.55 | 150.55 | 150.55 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096695 | 0.096695 | 0.096695 | 0.0 | 0.06 Output | 0.00016707 | 0.00016707 | 0.00016707 | 0.0 | 0.00 Modify | 0.3592 | 0.3592 | 0.3592 | 0.0 | 0.24 Other | | 0.05796 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205188 ave 205188 max 205188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205188 Ave neighs/atom = 102.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523374518823, Press = -0.123018654061525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8025.6733 -8025.6733 -8111.937 -8111.937 333.84925 333.84925 24195.379 24195.379 -4.5597766 -4.5597766 184000 -8025.3004 -8025.3004 -8112.7506 -8112.7506 338.44139 338.44139 24188.442 24188.442 374.60871 374.60871 Loop time of 151.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.033 hours/ns, 6.609 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 | 150.8 | 150.8 | 150.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096518 | 0.096518 | 0.096518 | 0.0 | 0.06 Output | 0.00016923 | 0.00016923 | 0.00016923 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 0.24 Other | | 0.0571 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206218 ave 206218 max 206218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206218 Ave neighs/atom = 103.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.534079957436, Press = -0.0743386682176156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8025.3004 -8025.3004 -8112.7506 -8112.7506 338.44139 338.44139 24188.442 24188.442 374.60871 374.60871 185000 -8023.9918 -8023.9918 -8110.1482 -8110.1482 333.434 333.434 24172.303 24172.303 2140.5784 2140.5784 Loop time of 151.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.047 hours/ns, 6.606 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 | 150.85 | 150.85 | 150.85 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097708 | 0.097708 | 0.097708 | 0.0 | 0.06 Output | 0.00016957 | 0.00016957 | 0.00016957 | 0.0 | 0.00 Modify | 0.36013 | 0.36013 | 0.36013 | 0.0 | 0.24 Other | | 0.05739 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206266 ave 206266 max 206266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206266 Ave neighs/atom = 103.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533623709515, Press = 0.0407795960590309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8023.9918 -8023.9918 -8110.1482 -8110.1482 333.434 333.434 24172.303 24172.303 2140.5784 2140.5784 186000 -8025.9179 -8025.9179 -8110.9691 -8110.9691 329.1568 329.1568 24162.275 24162.275 2694.2454 2694.2454 Loop time of 169.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.961 hours/ns, 5.915 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 | 168.47 | 168.47 | 168.47 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.06 Output | 0.00021096 | 0.00021096 | 0.00021096 | 0.0 | 0.00 Modify | 0.41724 | 0.41724 | 0.41724 | 0.0 | 0.25 Other | | 0.06272 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206484 ave 206484 max 206484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206484 Ave neighs/atom = 103.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530744166733, Press = 0.326256487445484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8025.9179 -8025.9179 -8110.9691 -8110.9691 329.1568 329.1568 24162.275 24162.275 2694.2454 2694.2454 187000 -8024.146 -8024.146 -8110.8331 -8110.8331 335.48797 335.48797 24197.726 24197.726 14.746288 14.746288 Loop time of 151.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.043 hours/ns, 6.607 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 | 150.84 | 150.84 | 150.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097279 | 0.097279 | 0.097279 | 0.0 | 0.06 Output | 0.00016909 | 0.00016909 | 0.00016909 | 0.0 | 0.00 Modify | 0.35926 | 0.35926 | 0.35926 | 0.0 | 0.24 Other | | 0.05682 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206534 ave 206534 max 206534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206534 Ave neighs/atom = 103.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.514374465116, Press = 0.664801426036264 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8024.146 -8024.146 -8110.8331 -8110.8331 335.48797 335.48797 24197.726 24197.726 14.746288 14.746288 188000 -8022.3841 -8022.3841 -8111.3894 -8111.3894 344.45943 344.45943 24226.758 24226.758 -2450.5021 -2450.5021 Loop time of 151.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.024 hours/ns, 6.610 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 | 150.77 | 150.77 | 150.77 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096968 | 0.096968 | 0.096968 | 0.0 | 0.06 Output | 0.00016957 | 0.00016957 | 0.00016957 | 0.0 | 0.00 Modify | 0.35965 | 0.35965 | 0.35965 | 0.0 | 0.24 Other | | 0.05731 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205808 ave 205808 max 205808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205808 Ave neighs/atom = 102.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513366524497, Press = 0.264734365446291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8022.3841 -8022.3841 -8111.3894 -8111.3894 344.45943 344.45943 24226.758 24226.758 -2450.5021 -2450.5021 189000 -8025.4409 -8025.4409 -8110.3591 -8110.3591 328.64203 328.64203 24204.06 24204.06 -734.90479 -734.90479 Loop time of 151.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.041 hours/ns, 6.607 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 | 150.83 | 150.83 | 150.83 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097108 | 0.097108 | 0.097108 | 0.0 | 0.06 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.35974 | 0.35974 | 0.35974 | 0.0 | 0.24 Other | | 0.05746 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205262 ave 205262 max 205262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205262 Ave neighs/atom = 102.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.511374791058, Press = 0.0917914603306594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8025.4409 -8025.4409 -8110.3591 -8110.3591 328.64203 328.64203 24204.06 24204.06 -734.90479 -734.90479 190000 -8026.7609 -8026.7609 -8110.9268 -8110.9268 325.73082 325.73082 24200.989 24200.989 -694.60281 -694.60281 Loop time of 151.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.033 hours/ns, 6.609 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 | 150.8 | 150.8 | 150.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097173 | 0.097173 | 0.097173 | 0.0 | 0.06 Output | 0.00016891 | 0.00016891 | 0.00016891 | 0.0 | 0.00 Modify | 0.361 | 0.361 | 0.361 | 0.0 | 0.24 Other | | 0.05727 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205946 ave 205946 max 205946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205946 Ave neighs/atom = 102.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502011193402, Press = 0.0603378969458544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8026.7609 -8026.7609 -8110.9268 -8110.9268 325.73082 325.73082 24200.989 24200.989 -694.60281 -694.60281 191000 -8026.8424 -8026.8424 -8112.4094 -8112.4094 331.15301 331.15301 24211.158 24211.158 -1406.3837 -1406.3837 Loop time of 151.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.958 hours/ns, 6.620 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 | 150.54 | 150.54 | 150.54 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096876 | 0.096876 | 0.096876 | 0.0 | 0.06 Output | 0.00016795 | 0.00016795 | 0.00016795 | 0.0 | 0.00 Modify | 0.35968 | 0.35968 | 0.35968 | 0.0 | 0.24 Other | | 0.05721 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206040 ave 206040 max 206040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206040 Ave neighs/atom = 103.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491368112692, Press = -0.00281813306761862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8026.8424 -8026.8424 -8112.4094 -8112.4094 331.15301 331.15301 24211.158 24211.158 -1406.3837 -1406.3837 192000 -8025.5417 -8025.5417 -8109.3215 -8109.3215 324.23656 324.23656 24226.664 24226.664 -2161.2966 -2161.2966 Loop time of 151.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.981 hours/ns, 6.617 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 | 150.62 | 150.62 | 150.62 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097639 | 0.097639 | 0.097639 | 0.0 | 0.06 Output | 0.00017259 | 0.00017259 | 0.00017259 | 0.0 | 0.00 Modify | 0.35945 | 0.35945 | 0.35945 | 0.0 | 0.24 Other | | 0.05668 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206062 ave 206062 max 206062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206062 Ave neighs/atom = 103.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49269510229, Press = -0.306201144525446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8025.5417 -8025.5417 -8109.3215 -8109.3215 324.23656 324.23656 24226.664 24226.664 -2161.2966 -2161.2966 193000 -8022.9825 -8022.9825 -8109.5126 -8109.5126 334.88023 334.88023 24203.718 24203.718 -205.55267 -205.55267 Loop time of 150.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.929 hours/ns, 6.625 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 | 150.43 | 150.43 | 150.43 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09689 | 0.09689 | 0.09689 | 0.0 | 0.06 Output | 0.0013219 | 0.0013219 | 0.0013219 | 0.0 | 0.00 Modify | 0.3593 | 0.3593 | 0.3593 | 0.0 | 0.24 Other | | 0.05709 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205284 ave 205284 max 205284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205284 Ave neighs/atom = 102.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484260940681, Press = -0.510110084014765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8022.9825 -8022.9825 -8109.5126 -8109.5126 334.88023 334.88023 24203.718 24203.718 -205.55267 -205.55267 194000 -8028.9474 -8028.9474 -8111.1401 -8111.1401 318.09412 318.09412 24169.699 24169.699 1814.2793 1814.2793 Loop time of 151.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.064 hours/ns, 6.604 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 | 150.92 | 150.92 | 150.92 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097065 | 0.097065 | 0.097065 | 0.0 | 0.06 Output | 0.00017063 | 0.00017063 | 0.00017063 | 0.0 | 0.00 Modify | 0.35834 | 0.35834 | 0.35834 | 0.0 | 0.24 Other | | 0.05691 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205864 ave 205864 max 205864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205864 Ave neighs/atom = 102.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468360922021, Press = -0.269067885709536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8028.9474 -8028.9474 -8111.1401 -8111.1401 318.09412 318.09412 24169.699 24169.699 1814.2793 1814.2793 195000 -8023.6686 -8023.6686 -8109.4071 -8109.4071 331.81693 331.81693 24169.036 24169.036 2439.241 2439.241 Loop time of 151.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.111 hours/ns, 6.596 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 | 151.09 | 151.09 | 151.09 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097207 | 0.097207 | 0.097207 | 0.0 | 0.06 Output | 0.00020896 | 0.00020896 | 0.00020896 | 0.0 | 0.00 Modify | 0.35907 | 0.35907 | 0.35907 | 0.0 | 0.24 Other | | 0.05674 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206638 ave 206638 max 206638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206638 Ave neighs/atom = 103.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454319714712, Press = -0.0503091067508147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8023.6686 -8023.6686 -8109.4071 -8109.4071 331.81693 331.81693 24169.036 24169.036 2439.241 2439.241 196000 -8026.3725 -8026.3725 -8112.1573 -8112.1573 331.99592 331.99592 24176.439 24176.439 1239.0301 1239.0301 Loop time of 151.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.027 hours/ns, 6.610 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 | 150.78 | 150.78 | 150.78 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097234 | 0.097234 | 0.097234 | 0.0 | 0.06 Output | 0.00016962 | 0.00016962 | 0.00016962 | 0.0 | 0.00 Modify | 0.35777 | 0.35777 | 0.35777 | 0.0 | 0.24 Other | | 0.05756 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206374 ave 206374 max 206374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206374 Ave neighs/atom = 103.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440754490026, Press = 0.168934947023832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8026.3725 -8026.3725 -8112.1573 -8112.1573 331.99592 331.99592 24176.439 24176.439 1239.0301 1239.0301 197000 -8026.0767 -8026.0767 -8110.8053 -8110.8053 327.90856 327.90856 24188.555 24188.555 608.11982 608.11982 Loop time of 151.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.986 hours/ns, 6.616 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 | 150.64 | 150.64 | 150.64 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097067 | 0.097067 | 0.097067 | 0.0 | 0.06 Output | 0.00016757 | 0.00016757 | 0.00016757 | 0.0 | 0.00 Modify | 0.35772 | 0.35772 | 0.35772 | 0.0 | 0.24 Other | | 0.0568 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206516 ave 206516 max 206516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206516 Ave neighs/atom = 103.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443374672518, Press = 0.147661101916311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8026.0767 -8026.0767 -8110.8053 -8110.8053 327.90856 327.90856 24188.555 24188.555 608.11982 608.11982 198000 -8023.8122 -8023.8122 -8110.4915 -8110.4915 335.45801 335.45801 24201.25 24201.25 79.312145 79.312145 Loop time of 160.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.619 hours/ns, 6.226 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 | 160.07 | 160.07 | 160.07 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.06 Output | 0.00016728 | 0.00016728 | 0.00016728 | 0.0 | 0.00 Modify | 0.39188 | 0.39188 | 0.39188 | 0.0 | 0.24 Other | | 0.06057 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206236 ave 206236 max 206236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206236 Ave neighs/atom = 103.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.451657439006, Press = 0.14579429573021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8023.8122 -8023.8122 -8110.4915 -8110.4915 335.45801 335.45801 24201.25 24201.25 79.312145 79.312145 199000 -8025.014 -8025.014 -8110.4457 -8110.4457 330.62983 330.62983 24210.941 24210.941 -1226.7256 -1226.7256 Loop time of 176.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.046 hours/ns, 5.664 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 | 175.95 | 175.95 | 175.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 0.06 Output | 0.0002592 | 0.0002592 | 0.0002592 | 0.0 | 0.00 Modify | 0.44467 | 0.44467 | 0.44467 | 0.0 | 0.25 Other | | 0.06518 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206038 ave 206038 max 206038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206038 Ave neighs/atom = 103.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454766295162, Press = 0.0216057414848065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8025.014 -8025.014 -8110.4457 -8110.4457 330.62983 330.62983 24210.941 24210.941 -1226.7256 -1226.7256 200000 -8027.5886 -8027.5886 -8112.1165 -8112.1165 327.13179 327.13179 24230.736 24230.736 -3187.0775 -3187.0775 Loop time of 176.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.988 hours/ns, 5.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.73 | 175.73 | 175.73 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.06 Output | 0.00016883 | 0.00016883 | 0.00016883 | 0.0 | 0.00 Modify | 0.44433 | 0.44433 | 0.44433 | 0.0 | 0.25 Other | | 0.06591 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205544 ave 205544 max 205544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205544 Ave neighs/atom = 102.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437068114505, Press = -0.253576393899919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8027.5886 -8027.5886 -8112.1165 -8112.1165 327.13179 327.13179 24230.736 24230.736 -3187.0775 -3187.0775 201000 -8024.1473 -8024.1473 -8110.8049 -8110.8049 335.37392 335.37392 24217.564 24217.564 -1592.0849 -1592.0849 Loop time of 176.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.971 hours/ns, 5.672 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 | 175.67 | 175.67 | 175.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.06 Output | 0.00016854 | 0.00016854 | 0.00016854 | 0.0 | 0.00 Modify | 0.44522 | 0.44522 | 0.44522 | 0.0 | 0.25 Other | | 0.06626 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205242 ave 205242 max 205242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205242 Ave neighs/atom = 102.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431556722425, Press = -0.643599118547286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8024.1473 -8024.1473 -8110.8049 -8110.8049 335.37392 335.37392 24217.564 24217.564 -1592.0849 -1592.0849 202000 -8027.8022 -8027.8022 -8113.8585 -8113.8585 333.0467 333.0467 24179.28 24179.28 779.93804 779.93804 Loop time of 176.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.099 hours/ns, 5.657 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 | 176.14 | 176.14 | 176.14 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 0.06 Output | 0.00016918 | 0.00016918 | 0.00016918 | 0.0 | 0.00 Modify | 0.44431 | 0.44431 | 0.44431 | 0.0 | 0.25 Other | | 0.06605 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205688 ave 205688 max 205688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205688 Ave neighs/atom = 102.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418268275545, Press = -0.241519418569353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8027.8022 -8027.8022 -8113.8585 -8113.8585 333.0467 333.0467 24179.28 24179.28 779.93804 779.93804 203000 -8022.5505 -8022.5505 -8109.8782 -8109.8782 337.96726 337.96726 24181.294 24181.294 1500.5839 1500.5839 Loop time of 177.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.486 ns/day, 49.342 hours/ns, 5.630 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.01 | 177.01 | 177.01 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.06 Output | 0.00029692 | 0.00029692 | 0.00029692 | 0.0 | 0.00 Modify | 0.44689 | 0.44689 | 0.44689 | 0.0 | 0.25 Other | | 0.06603 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206320 ave 206320 max 206320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206320 Ave neighs/atom = 103.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412551896269, Press = -0.0440399292730283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8022.5505 -8022.5505 -8109.8782 -8109.8782 337.96726 337.96726 24181.294 24181.294 1500.5839 1500.5839 204000 -8024.3567 -8024.3567 -8110.4598 -8110.4598 333.22787 333.22787 24180.945 24180.945 1395.9167 1395.9167 Loop time of 177.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.486 ns/day, 49.335 hours/ns, 5.630 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.98 | 176.98 | 176.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.06 Output | 0.00017011 | 0.00017011 | 0.00017011 | 0.0 | 0.00 Modify | 0.44728 | 0.44728 | 0.44728 | 0.0 | 0.25 Other | | 0.06598 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205966 ave 205966 max 205966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205966 Ave neighs/atom = 102.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410871914158, Press = 0.101891588052504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8024.3567 -8024.3567 -8110.4598 -8110.4598 333.22787 333.22787 24180.945 24180.945 1395.9167 1395.9167 205000 -8019.2294 -8019.2294 -8109.7351 -8109.7351 350.26636 350.26636 24199.731 24199.731 64.673184 64.673184 Loop time of 176.481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 49.023 hours/ns, 5.666 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 | 175.86 | 175.86 | 175.86 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.06 Output | 0.00016921 | 0.00016921 | 0.00016921 | 0.0 | 0.00 Modify | 0.44539 | 0.44539 | 0.44539 | 0.0 | 0.25 Other | | 0.06593 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206110 ave 206110 max 206110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206110 Ave neighs/atom = 103.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409971076013, Press = 0.329295994033897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8019.2294 -8019.2294 -8109.7351 -8109.7351 350.26636 350.26636 24199.731 24199.731 64.673184 64.673184 206000 -8026.2044 -8026.2044 -8112.1169 -8112.1169 332.49009 332.49009 24218.57 24218.57 -2092.7428 -2092.7428 Loop time of 176.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.054 hours/ns, 5.663 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 | 175.98 | 175.98 | 175.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.06 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.44279 | 0.44279 | 0.44279 | 0.0 | 0.25 Other | | 0.06546 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205700 ave 205700 max 205700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205700 Ave neighs/atom = 102.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422145750658, Press = 0.467425727280999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8026.2044 -8026.2044 -8112.1169 -8112.1169 332.49009 332.49009 24218.57 24218.57 -2092.7428 -2092.7428 207000 -8020.5825 -8020.5825 -8108.1503 -8108.1503 338.89638 338.89638 24242.915 24242.915 -2863.0322 -2863.0322 Loop time of 176.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.490 ns/day, 48.945 hours/ns, 5.675 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 | 175.58 | 175.58 | 175.58 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10938 | 0.10938 | 0.10938 | 0.0 | 0.06 Output | 0.0001692 | 0.0001692 | 0.0001692 | 0.0 | 0.00 Modify | 0.44334 | 0.44334 | 0.44334 | 0.0 | 0.25 Other | | 0.0657 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205472 ave 205472 max 205472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205472 Ave neighs/atom = 102.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4285467754, Press = 0.190253532868803 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8020.5825 -8020.5825 -8108.1503 -8108.1503 338.89638 338.89638 24242.915 24242.915 -2863.0322 -2863.0322 208000 -8023.5079 -8023.5079 -8108.4939 -8108.4939 328.90463 328.90463 24235.507 24235.507 -2560.4509 -2560.4509 Loop time of 158.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.002 hours/ns, 6.313 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 | 157.86 | 157.86 | 157.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099808 | 0.099808 | 0.099808 | 0.0 | 0.06 Output | 0.00020669 | 0.00020669 | 0.00020669 | 0.0 | 0.00 Modify | 0.38525 | 0.38525 | 0.38525 | 0.0 | 0.24 Other | | 0.06097 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204868 ave 204868 max 204868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204868 Ave neighs/atom = 102.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437670027868, Press = -0.0939124725359805 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8023.5079 -8023.5079 -8108.4939 -8108.4939 328.90463 328.90463 24235.507 24235.507 -2560.4509 -2560.4509 209000 -8022.5898 -8022.5898 -8110.0322 -8110.0322 338.41104 338.41104 24221.771 24221.771 -1814.4875 -1814.4875 Loop time of 149.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.611 hours/ns, 6.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.29 | 149.29 | 149.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095388 | 0.095388 | 0.095388 | 0.0 | 0.06 Output | 0.00016726 | 0.00016726 | 0.00016726 | 0.0 | 0.00 Modify | 0.35716 | 0.35716 | 0.35716 | 0.0 | 0.24 Other | | 0.05838 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204966 ave 204966 max 204966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204966 Ave neighs/atom = 102.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429972448723, Press = -0.233466078316029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8022.5898 -8022.5898 -8110.0322 -8110.0322 338.41104 338.41104 24221.771 24221.771 -1814.4875 -1814.4875 210000 -8027.8473 -8027.8473 -8112.8414 -8112.8414 328.936 328.936 24196.268 24196.268 -509.1365 -509.1365 Loop time of 150.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.694 hours/ns, 6.662 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.59 | 149.59 | 149.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095022 | 0.095022 | 0.095022 | 0.0 | 0.06 Output | 0.00017098 | 0.00017098 | 0.00017098 | 0.0 | 0.00 Modify | 0.3568 | 0.3568 | 0.3568 | 0.0 | 0.24 Other | | 0.05863 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205462 ave 205462 max 205462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205462 Ave neighs/atom = 102.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4213167173, Press = -0.323869696378745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8027.8473 -8027.8473 -8112.8414 -8112.8414 328.936 328.936 24196.268 24196.268 -509.1365 -509.1365 211000 -8024.5557 -8024.5557 -8110.7959 -8110.7959 333.75863 333.75863 24175.014 24175.014 1689.3533 1689.3533 Loop time of 150.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.740 hours/ns, 6.655 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.75 | 149.75 | 149.75 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094675 | 0.094675 | 0.094675 | 0.0 | 0.06 Output | 0.00016873 | 0.00016873 | 0.00016873 | 0.0 | 0.00 Modify | 0.35602 | 0.35602 | 0.35602 | 0.0 | 0.24 Other | | 0.05905 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206142 ave 206142 max 206142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206142 Ave neighs/atom = 103.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420004762751, Press = -0.335240077939835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8024.5557 -8024.5557 -8110.7959 -8110.7959 333.75863 333.75863 24175.014 24175.014 1689.3533 1689.3533 212000 -8023.6262 -8023.6262 -8109.6859 -8109.6859 333.05987 333.05987 24164.243 24164.243 2750.4741 2750.4741 Loop time of 150.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.722 hours/ns, 6.658 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.69 | 149.69 | 149.69 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094879 | 0.094879 | 0.094879 | 0.0 | 0.06 Output | 0.0002047 | 0.0002047 | 0.0002047 | 0.0 | 0.00 Modify | 0.35698 | 0.35698 | 0.35698 | 0.0 | 0.24 Other | | 0.05881 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206342 ave 206342 max 206342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206342 Ave neighs/atom = 103.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423746794896, Press = -0.159187723753093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8023.6262 -8023.6262 -8109.6859 -8109.6859 333.05987 333.05987 24164.243 24164.243 2750.4741 2750.4741 213000 -8025.801 -8025.801 -8112.2113 -8112.2113 334.4169 334.4169 24175.497 24175.497 1306.581 1306.581 Loop time of 150.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.744 hours/ns, 6.654 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.77 | 149.77 | 149.77 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094964 | 0.094964 | 0.094964 | 0.0 | 0.06 Output | 0.00017015 | 0.00017015 | 0.00017015 | 0.0 | 0.00 Modify | 0.35701 | 0.35701 | 0.35701 | 0.0 | 0.24 Other | | 0.05902 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206542 ave 206542 max 206542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206542 Ave neighs/atom = 103.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429245982845, Press = 0.0745624042483366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8025.801 -8025.801 -8112.2113 -8112.2113 334.4169 334.4169 24175.497 24175.497 1306.581 1306.581 214000 -8022.4928 -8022.4928 -8112.3053 -8112.3053 347.58368 347.58368 24195.521 24195.521 -82.711556 -82.711556 Loop time of 150.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.764 hours/ns, 6.651 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.84 | 149.84 | 149.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095505 | 0.095505 | 0.095505 | 0.0 | 0.06 Output | 0.00016791 | 0.00016791 | 0.00016791 | 0.0 | 0.00 Modify | 0.35702 | 0.35702 | 0.35702 | 0.0 | 0.24 Other | | 0.05881 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206466 ave 206466 max 206466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206466 Ave neighs/atom = 103.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436865138706, Press = 0.0683114253287878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8022.4928 -8022.4928 -8112.3053 -8112.3053 347.58368 347.58368 24195.521 24195.521 -82.711556 -82.711556 215000 -8029.2301 -8029.2301 -8114.7736 -8114.7736 331.06229 331.06229 24186.232 24186.232 -282.16606 -282.16606 Loop time of 149.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.612 hours/ns, 6.675 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.29 | 149.29 | 149.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09551 | 0.09551 | 0.09551 | 0.0 | 0.06 Output | 0.00017008 | 0.00017008 | 0.00017008 | 0.0 | 0.00 Modify | 0.35673 | 0.35673 | 0.35673 | 0.0 | 0.24 Other | | 0.05828 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206074 ave 206074 max 206074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206074 Ave neighs/atom = 103.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42362580897, Press = 0.154695946245464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8029.2301 -8029.2301 -8114.7736 -8114.7736 331.06229 331.06229 24186.232 24186.232 -282.16606 -282.16606 216000 -8025.1195 -8025.1195 -8110.1288 -8110.1288 328.99469 328.99469 24210.491 24210.491 -987.28861 -987.28861 Loop time of 150.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.774 hours/ns, 6.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.88 | 149.88 | 149.88 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094966 | 0.094966 | 0.094966 | 0.0 | 0.06 Output | 0.0001674 | 0.0001674 | 0.0001674 | 0.0 | 0.00 Modify | 0.3574 | 0.3574 | 0.3574 | 0.0 | 0.24 Other | | 0.05871 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206230 ave 206230 max 206230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206230 Ave neighs/atom = 103.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418518770798, Press = 0.245405891312911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8025.1195 -8025.1195 -8110.1288 -8110.1288 328.99469 328.99469 24210.491 24210.491 -987.28861 -987.28861 217000 -8024.4326 -8024.4326 -8111.7974 -8111.7974 338.11103 338.11103 24243.772 24243.772 -3870.3952 -3870.3952 Loop time of 150.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.815 hours/ns, 6.643 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 | 150.02 | 150.02 | 150.02 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095782 | 0.095782 | 0.095782 | 0.0 | 0.06 Output | 0.00017099 | 0.00017099 | 0.00017099 | 0.0 | 0.00 Modify | 0.3581 | 0.3581 | 0.3581 | 0.0 | 0.24 Other | | 0.05873 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205606 ave 205606 max 205606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205606 Ave neighs/atom = 102.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409278060692, Press = 0.0953699578487311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8024.4326 -8024.4326 -8111.7974 -8111.7974 338.11103 338.11103 24243.772 24243.772 -3870.3952 -3870.3952 218000 -8027.1498 -8027.1498 -8112.3551 -8112.3551 329.75331 329.75331 24232.42 24232.42 -3297.0553 -3297.0553 Loop time of 150.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.708 hours/ns, 6.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.64 | 149.64 | 149.64 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09609 | 0.09609 | 0.09609 | 0.0 | 0.06 Output | 0.00016764 | 0.00016764 | 0.00016764 | 0.0 | 0.00 Modify | 0.35645 | 0.35645 | 0.35645 | 0.0 | 0.24 Other | | 0.05925 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204950 ave 204950 max 204950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204950 Ave neighs/atom = 102.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406207490955, Press = -0.179579398996682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8027.1498 -8027.1498 -8112.3551 -8112.3551 329.75331 329.75331 24232.42 24232.42 -3297.0553 -3297.0553 219000 -8023.6487 -8023.6487 -8110.7297 -8110.7297 337.01222 337.01222 24209.606 24209.606 -976.57763 -976.57763 Loop time of 150.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.746 hours/ns, 6.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.77 | 149.77 | 149.77 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095697 | 0.095697 | 0.095697 | 0.0 | 0.06 Output | 0.00016765 | 0.00016765 | 0.00016765 | 0.0 | 0.00 Modify | 0.3581 | 0.3581 | 0.3581 | 0.0 | 0.24 Other | | 0.05846 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205306 ave 205306 max 205306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205306 Ave neighs/atom = 102.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388659046017, Press = -0.136941780698493 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8023.6487 -8023.6487 -8110.7297 -8110.7297 337.01222 337.01222 24209.606 24209.606 -976.57763 -976.57763 220000 -8027.4206 -8027.4206 -8112.9433 -8112.9433 330.98166 330.98166 24190.248 24190.248 -5.4508879 -5.4508879 Loop time of 150.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.867 hours/ns, 6.635 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 | 150.21 | 150.21 | 150.21 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094933 | 0.094933 | 0.094933 | 0.0 | 0.06 Output | 0.00016752 | 0.00016752 | 0.00016752 | 0.0 | 0.00 Modify | 0.35787 | 0.35787 | 0.35787 | 0.0 | 0.24 Other | | 0.05908 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205642 ave 205642 max 205642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205642 Ave neighs/atom = 102.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383081607438, Press = -0.0732670394913132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8027.4206 -8027.4206 -8112.9433 -8112.9433 330.98166 330.98166 24190.248 24190.248 -5.4508879 -5.4508879 221000 -8026.0552 -8026.0552 -8109.4881 -8109.4881 322.89396 322.89396 24186.562 24186.562 927.6025 927.6025 Loop time of 150.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.801 hours/ns, 6.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.97 | 149.97 | 149.97 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095762 | 0.095762 | 0.095762 | 0.0 | 0.06 Output | 0.00016887 | 0.00016887 | 0.00016887 | 0.0 | 0.00 Modify | 0.35702 | 0.35702 | 0.35702 | 0.0 | 0.24 Other | | 0.05851 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206288 ave 206288 max 206288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206288 Ave neighs/atom = 103.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373743398043, Press = -0.0772665573507122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8026.0552 -8026.0552 -8109.4881 -8109.4881 322.89396 322.89396 24186.562 24186.562 927.6025 927.6025 222000 -8026.4146 -8026.4146 -8112.8905 -8112.8905 334.67036 334.67036 24186.654 24186.654 337.69013 337.69013 Loop time of 150.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.896 hours/ns, 6.630 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 | 150.31 | 150.31 | 150.31 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095098 | 0.095098 | 0.095098 | 0.0 | 0.06 Output | 0.00016908 | 0.00016908 | 0.00016908 | 0.0 | 0.00 Modify | 0.35794 | 0.35794 | 0.35794 | 0.0 | 0.24 Other | | 0.05954 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206014 ave 206014 max 206014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206014 Ave neighs/atom = 103.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377937583884, Press = -0.00253929462989197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8026.4146 -8026.4146 -8112.8905 -8112.8905 334.67036 334.67036 24186.654 24186.654 337.69013 337.69013 223000 -8020.5748 -8020.5748 -8106.4715 -8106.4715 332.42878 332.42878 24198.393 24198.393 733.35016 733.35016 Loop time of 150.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.869 hours/ns, 6.634 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 | 150.22 | 150.22 | 150.22 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095308 | 0.095308 | 0.095308 | 0.0 | 0.06 Output | 0.00016946 | 0.00016946 | 0.00016946 | 0.0 | 0.00 Modify | 0.35717 | 0.35717 | 0.35717 | 0.0 | 0.24 Other | | 0.05862 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206212 ave 206212 max 206212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206212 Ave neighs/atom = 103.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38426475573, Press = 0.0194284675716017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8020.5748 -8020.5748 -8106.4715 -8106.4715 332.42878 332.42878 24198.393 24198.393 733.35016 733.35016 224000 -8025.3925 -8025.3925 -8111.5691 -8111.5691 333.51205 333.51205 24183.491 24183.491 833.54129 833.54129 Loop time of 150.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.831 hours/ns, 6.641 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 | 150.08 | 150.08 | 150.08 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09505 | 0.09505 | 0.09505 | 0.0 | 0.06 Output | 0.00048418 | 0.00048418 | 0.00048418 | 0.0 | 0.00 Modify | 0.35784 | 0.35784 | 0.35784 | 0.0 | 0.24 Other | | 0.05915 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205634 ave 205634 max 205634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205634 Ave neighs/atom = 102.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392746579048, Press = 0.105533986723245 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8025.3925 -8025.3925 -8111.5691 -8111.5691 333.51205 333.51205 24183.491 24183.491 833.54129 833.54129 225000 -8023.1497 -8023.1497 -8109.1953 -8109.1953 333.00529 333.00529 24200.732 24200.732 32.564771 32.564771 Loop time of 150.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.804 hours/ns, 6.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.98 | 149.98 | 149.98 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094951 | 0.094951 | 0.094951 | 0.0 | 0.06 Output | 0.00016747 | 0.00016747 | 0.00016747 | 0.0 | 0.00 Modify | 0.35765 | 0.35765 | 0.35765 | 0.0 | 0.24 Other | | 0.05906 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206212 ave 206212 max 206212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206212 Ave neighs/atom = 103.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403129205429, Press = 0.272926010647847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8023.1497 -8023.1497 -8109.1953 -8109.1953 333.00529 333.00529 24200.732 24200.732 32.564771 32.564771 226000 -8028.2464 -8028.2464 -8111.0527 -8111.0527 320.46883 320.46883 24218.456 24218.456 -1721.4865 -1721.4865 Loop time of 150.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.892 hours/ns, 6.631 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 | 150.3 | 150.3 | 150.3 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094598 | 0.094598 | 0.094598 | 0.0 | 0.06 Output | 0.00017015 | 0.00017015 | 0.00017015 | 0.0 | 0.00 Modify | 0.35837 | 0.35837 | 0.35837 | 0.0 | 0.24 Other | | 0.05909 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205800 ave 205800 max 205800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205800 Ave neighs/atom = 102.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397208138495, Press = 0.200674897802662 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8028.2464 -8028.2464 -8111.0527 -8111.0527 320.46883 320.46883 24218.456 24218.456 -1721.4865 -1721.4865 227000 -8022.9103 -8022.9103 -8110.699 -8110.699 339.75145 339.75145 24243.941 24243.941 -3722.8576 -3722.8576 Loop time of 157.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.822 hours/ns, 6.339 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 | 157.22 | 157.22 | 157.22 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099159 | 0.099159 | 0.099159 | 0.0 | 0.06 Output | 0.00025932 | 0.00025932 | 0.00025932 | 0.0 | 0.00 Modify | 0.38185 | 0.38185 | 0.38185 | 0.0 | 0.24 Other | | 0.0607 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205686 ave 205686 max 205686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205686 Ave neighs/atom = 102.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393136810361, Press = -0.0464158545817655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8022.9103 -8022.9103 -8110.699 -8110.699 339.75145 339.75145 24243.941 24243.941 -3722.8576 -3722.8576 228000 -8024.976 -8024.976 -8110.8784 -8110.8784 332.45108 332.45108 24227.395 24227.395 -2521.1325 -2521.1325 Loop time of 152.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.410 hours/ns, 6.550 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.15 | 152.15 | 152.15 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097563 | 0.097563 | 0.097563 | 0.0 | 0.06 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.36614 | 0.36614 | 0.36614 | 0.0 | 0.24 Other | | 0.06083 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204928 ave 204928 max 204928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204928 Ave neighs/atom = 102.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39483263635, Press = -0.282799281494412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8024.976 -8024.976 -8110.8784 -8110.8784 332.45108 332.45108 24227.395 24227.395 -2521.1325 -2521.1325 229000 -8024.5347 -8024.5347 -8112.8957 -8112.8957 341.96624 341.96624 24203.176 24203.176 -910.4612 -910.4612 Loop time of 150.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.728 hours/ns, 6.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.71 | 149.71 | 149.71 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095406 | 0.095406 | 0.095406 | 0.0 | 0.06 Output | 0.00016895 | 0.00016895 | 0.00016895 | 0.0 | 0.00 Modify | 0.35732 | 0.35732 | 0.35732 | 0.0 | 0.24 Other | | 0.05935 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205312 ave 205312 max 205312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205312 Ave neighs/atom = 102.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389372682233, Press = -0.281966341227055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8024.5347 -8024.5347 -8112.8957 -8112.8957 341.96624 341.96624 24203.176 24203.176 -910.4612 -910.4612 230000 -8027.1928 -8027.1928 -8111.0834 -8111.0834 324.66527 324.66527 24176.599 24176.599 1512.1478 1512.1478 Loop time of 150.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.780 hours/ns, 6.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.9 | 149.9 | 149.9 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094667 | 0.094667 | 0.094667 | 0.0 | 0.06 Output | 0.00017005 | 0.00017005 | 0.00017005 | 0.0 | 0.00 Modify | 0.35695 | 0.35695 | 0.35695 | 0.0 | 0.24 Other | | 0.05991 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205874 ave 205874 max 205874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205874 Ave neighs/atom = 102.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389112649451, Press = -0.230168065875718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8027.1928 -8027.1928 -8111.0834 -8111.0834 324.66527 324.66527 24176.599 24176.599 1512.1478 1512.1478 231000 -8023.6889 -8023.6889 -8113.5966 -8113.5966 347.95217 347.95217 24157.307 24157.307 2717.3116 2717.3116 Loop time of 150.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.797 hours/ns, 6.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.96 | 149.96 | 149.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095121 | 0.095121 | 0.095121 | 0.0 | 0.06 Output | 0.00016978 | 0.00016978 | 0.00016978 | 0.0 | 0.00 Modify | 0.35808 | 0.35808 | 0.35808 | 0.0 | 0.24 Other | | 0.05901 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206512 ave 206512 max 206512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206512 Ave neighs/atom = 103.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382084862045, Press = -0.134474565814733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8023.6889 -8023.6889 -8113.5966 -8113.5966 347.95217 347.95217 24157.307 24157.307 2717.3116 2717.3116 232000 -8026.9974 -8026.9974 -8112.7038 -8112.7038 331.69273 331.69273 24125.598 24125.598 5131.4223 5131.4223 Loop time of 150.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.895 hours/ns, 6.630 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 | 150.31 | 150.31 | 150.31 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095576 | 0.095576 | 0.095576 | 0.0 | 0.06 Output | 0.00017115 | 0.00017115 | 0.00017115 | 0.0 | 0.00 Modify | 0.35864 | 0.35864 | 0.35864 | 0.0 | 0.24 Other | | 0.05995 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206756 ave 206756 max 206756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206756 Ave neighs/atom = 103.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37275889252, Press = 0.284093739463062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8026.9974 -8026.9974 -8112.7038 -8112.7038 331.69273 331.69273 24125.598 24125.598 5131.4223 5131.4223 233000 -8021.9276 -8021.9276 -8108.4713 -8108.4713 334.93283 334.93283 24186.508 24186.508 1290.2722 1290.2722 Loop time of 151.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.961 hours/ns, 6.620 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 | 150.55 | 150.55 | 150.55 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094868 | 0.094868 | 0.094868 | 0.0 | 0.06 Output | 0.00017027 | 0.00017027 | 0.00017027 | 0.0 | 0.00 Modify | 0.35881 | 0.35881 | 0.35881 | 0.0 | 0.24 Other | | 0.05961 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207454 ave 207454 max 207454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207454 Ave neighs/atom = 103.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371712355278, Press = 0.339175385014605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8021.9276 -8021.9276 -8108.4713 -8108.4713 334.93283 334.93283 24186.508 24186.508 1290.2722 1290.2722 234000 -8027.264 -8027.264 -8109.5103 -8109.5103 318.30143 318.30143 24202.004 24202.004 -496.10519 -496.10519 Loop time of 150.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.903 hours/ns, 6.629 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 | 150.33 | 150.33 | 150.33 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095525 | 0.095525 | 0.095525 | 0.0 | 0.06 Output | 0.00016842 | 0.00016842 | 0.00016842 | 0.0 | 0.00 Modify | 0.36049 | 0.36049 | 0.36049 | 0.0 | 0.24 Other | | 0.05959 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205924 ave 205924 max 205924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205924 Ave neighs/atom = 102.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381204711892, Press = 0.207183784434783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8027.264 -8027.264 -8109.5103 -8109.5103 318.30143 318.30143 24202.004 24202.004 -496.10519 -496.10519 235000 -8025.477 -8025.477 -8110.4314 -8110.4314 328.78246 328.78246 24217.001 24217.001 -1797.0716 -1797.0716 Loop time of 151.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.990 hours/ns, 6.615 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.65 | 150.65 | 150.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096943 | 0.096943 | 0.096943 | 0.0 | 0.06 Output | 0.00020093 | 0.00020093 | 0.00020093 | 0.0 | 0.00 Modify | 0.36017 | 0.36017 | 0.36017 | 0.0 | 0.24 Other | | 0.0596 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205528 ave 205528 max 205528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205528 Ave neighs/atom = 102.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377857970442, Press = 0.0269643019973428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8025.477 -8025.477 -8110.4314 -8110.4314 328.78246 328.78246 24217.001 24217.001 -1797.0716 -1797.0716 236000 -8026.0784 -8026.0784 -8112.0181 -8112.0181 332.59562 332.59562 24221.208 24221.208 -2402.3058 -2402.3058 Loop time of 151.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.985 hours/ns, 6.616 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.63 | 150.63 | 150.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096297 | 0.096297 | 0.096297 | 0.0 | 0.06 Output | 0.00016723 | 0.00016723 | 0.00016723 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 0.24 Other | | 0.05882 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205462 ave 205462 max 205462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205462 Ave neighs/atom = 102.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374360759745, Press = -0.0919470713337472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8026.0784 -8026.0784 -8112.0181 -8112.0181 332.59562 332.59562 24221.208 24221.208 -2402.3058 -2402.3058 237000 -8023.8166 -8023.8166 -8110.7133 -8110.7133 336.29904 336.29904 24233.786 24233.786 -2812.3967 -2812.3967 Loop time of 151.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.981 hours/ns, 6.617 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.62 | 150.62 | 150.62 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096894 | 0.096894 | 0.096894 | 0.0 | 0.06 Output | 0.00016808 | 0.00016808 | 0.00016808 | 0.0 | 0.00 Modify | 0.36008 | 0.36008 | 0.36008 | 0.0 | 0.24 Other | | 0.06022 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205206 ave 205206 max 205206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205206 Ave neighs/atom = 102.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37885565695, Press = -0.572433857143811 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8023.8166 -8023.8166 -8110.7133 -8110.7133 336.29904 336.29904 24233.786 24233.786 -2812.3967 -2812.3967 238000 -8026.3524 -8026.3524 -8110.511 -8110.511 325.70268 325.70268 24189.518 24189.518 423.7113 423.7113 Loop time of 150.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.833 hours/ns, 6.640 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.09 | 150.09 | 150.09 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09573 | 0.09573 | 0.09573 | 0.0 | 0.06 Output | 0.00020399 | 0.00020399 | 0.00020399 | 0.0 | 0.00 Modify | 0.3589 | 0.3589 | 0.3589 | 0.0 | 0.24 Other | | 0.0591 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 204964 ave 204964 max 204964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204964 Ave neighs/atom = 102.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376812237893, Press = -0.41105785672282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8026.3524 -8026.3524 -8110.511 -8110.511 325.70268 325.70268 24189.518 24189.518 423.7113 423.7113 239000 -8024.2781 -8024.2781 -8111.1362 -8111.1362 336.14988 336.14988 24180.688 24180.688 1252.5994 1252.5994 Loop time of 150.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.760 hours/ns, 6.652 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.83 | 149.83 | 149.83 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094967 | 0.094967 | 0.094967 | 0.0 | 0.06 Output | 0.00020521 | 0.00020521 | 0.00020521 | 0.0 | 0.00 Modify | 0.35723 | 0.35723 | 0.35723 | 0.0 | 0.24 Other | | 0.05877 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206064 ave 206064 max 206064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206064 Ave neighs/atom = 103.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359077360081, Press = -0.178050010935288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8024.2781 -8024.2781 -8111.1362 -8111.1362 336.14988 336.14988 24180.688 24180.688 1252.5994 1252.5994 240000 -8026.8476 -8026.8476 -8109.4221 -8109.4221 319.57199 319.57199 24160.574 24160.574 3005.3268 3005.3268 Loop time of 150.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.804 hours/ns, 6.645 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.98 | 149.98 | 149.98 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09488 | 0.09488 | 0.09488 | 0.0 | 0.06 Output | 0.00016994 | 0.00016994 | 0.00016994 | 0.0 | 0.00 Modify | 0.35756 | 0.35756 | 0.35756 | 0.0 | 0.24 Other | | 0.0583 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206278 ave 206278 max 206278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206278 Ave neighs/atom = 103.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356438708994, Press = -0.0150663246168612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8026.8476 -8026.8476 -8109.4221 -8109.4221 319.57199 319.57199 24160.574 24160.574 3005.3268 3005.3268 241000 -8021.2096 -8021.2096 -8107.348 -8107.348 333.36431 333.36431 24167.45 24167.45 2964.8042 2964.8042 Loop time of 150.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.784 hours/ns, 6.648 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.91 | 149.91 | 149.91 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09522 | 0.09522 | 0.09522 | 0.0 | 0.06 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.35717 | 0.35717 | 0.35717 | 0.0 | 0.24 Other | | 0.05876 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206806 ave 206806 max 206806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206806 Ave neighs/atom = 103.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367491191923, Press = 0.21731967624219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8021.2096 -8021.2096 -8107.348 -8107.348 333.36431 333.36431 24167.45 24167.45 2964.8042 2964.8042 242000 -8025.7965 -8025.7965 -8111.4988 -8111.4988 331.6767 331.6767 24182.75 24182.75 800.67989 800.67989 Loop time of 150.307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.752 hours/ns, 6.653 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.8 | 149.8 | 149.8 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095648 | 0.095648 | 0.095648 | 0.0 | 0.06 Output | 0.00017063 | 0.00017063 | 0.00017063 | 0.0 | 0.00 Modify | 0.35689 | 0.35689 | 0.35689 | 0.0 | 0.24 Other | | 0.05829 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206348 ave 206348 max 206348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206348 Ave neighs/atom = 103.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367254965812, Press = 0.354611800909175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8025.7965 -8025.7965 -8111.4988 -8111.4988 331.6767 331.6767 24182.75 24182.75 800.67989 800.67989 243000 -8028.7189 -8028.7189 -8112.8599 -8112.8599 325.63451 325.63451 24196.993 24196.993 -798.08344 -798.08344 Loop time of 150.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.706 hours/ns, 6.660 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.63 | 149.63 | 149.63 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09533 | 0.09533 | 0.09533 | 0.0 | 0.06 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.35753 | 0.35753 | 0.35753 | 0.0 | 0.24 Other | | 0.05887 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206186 ave 206186 max 206186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206186 Ave neighs/atom = 103.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361730216601, Press = 0.18498997814005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8028.7189 -8028.7189 -8112.8599 -8112.8599 325.63451 325.63451 24196.993 24196.993 -798.08344 -798.08344 244000 -8023.1415 -8023.1415 -8108.2753 -8108.2753 329.4764 329.4764 24214.077 24214.077 -1035.6526 -1035.6526 Loop time of 150.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.830 hours/ns, 6.641 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.08 | 150.08 | 150.08 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094995 | 0.094995 | 0.094995 | 0.0 | 0.06 Output | 0.00016777 | 0.00016777 | 0.00016777 | 0.0 | 0.00 Modify | 0.35726 | 0.35726 | 0.35726 | 0.0 | 0.24 Other | | 0.05896 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206218 ave 206218 max 206218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206218 Ave neighs/atom = 103.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352269319099, Press = 0.1091104193678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8023.1415 -8023.1415 -8108.2753 -8108.2753 329.4764 329.4764 24214.077 24214.077 -1035.6526 -1035.6526 245000 -8026.904 -8026.904 -8111.7586 -8111.7586 328.39581 328.39581 24202.723 24202.723 -1074.6431 -1074.6431 Loop time of 149.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.591 hours/ns, 6.679 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.22 | 149.22 | 149.22 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09467 | 0.09467 | 0.09467 | 0.0 | 0.06 Output | 0.00016863 | 0.00016863 | 0.00016863 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 0.24 Other | | 0.05883 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 205290 ave 205290 max 205290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205290 Ave neighs/atom = 102.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355256465771, Press = -0.0319419816962795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8026.904 -8026.904 -8111.7586 -8111.7586 328.39581 328.39581 24202.723 24202.723 -1074.6431 -1074.6431 246000 -8025.9177 -8025.9177 -8109.9725 -8109.9725 325.30102 325.30102 24194.545 24194.545 64.957817 64.957817 Loop time of 150.156 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.710 hours/ns, 6.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.64 | 149.64 | 149.64 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094573 | 0.094573 | 0.094573 | 0.0 | 0.06 Output | 0.00017049 | 0.00017049 | 0.00017049 | 0.0 | 0.00 Modify | 0.35732 | 0.35732 | 0.35732 | 0.0 | 0.24 Other | | 0.0596 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 206024 ave 206024 max 206024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206024 Ave neighs/atom = 103.012 Neighbor list builds = 0 Dangerous builds = 0 24196.9483551248 LAMMPS calculation completed