LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9617288553 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_050461957184_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.962 43665.962 3706.6291 3706.6291 1000 -17486.006 -17486.006 -17651.226 -17651.226 319.63082 319.63082 44116.766 44116.766 330.31527 330.31527 Loop time of 423.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.645 hours/ns, 2.361 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 | 422.5 | 422.5 | 422.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.04 Output | 0.00026473 | 0.00026473 | 0.00026473 | 0.0 | 0.00 Modify | 0.75645 | 0.75645 | 0.75645 | 0.0 | 0.18 Other | | 0.1012 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17486.006 -17486.006 -17651.226 -17651.226 319.63082 319.63082 44116.766 44116.766 330.31527 330.31527 2000 -17496.658 -17496.658 -17644.548 -17644.548 286.10313 286.10313 44120.4 44120.4 470.28777 470.28777 Loop time of 419.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.500 hours/ns, 2.384 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 | 418.36 | 418.36 | 418.36 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.04 Output | 0.00021736 | 0.00021736 | 0.00021736 | 0.0 | 0.00 Modify | 0.76428 | 0.76428 | 0.76428 | 0.0 | 0.18 Other | | 0.1025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541348.0 ave 541348 max 541348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541348 Ave neighs/atom = 135.33700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.658 -17496.658 -17644.548 -17644.548 286.10313 286.10313 44120.4 44120.4 470.28777 470.28777 3000 -17494.713 -17494.713 -17646.82 -17646.82 294.26117 294.26117 44131.774 44131.774 -20.700445 -20.700445 Loop time of 413.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.855 hours/ns, 2.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.45 | 412.45 | 412.45 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.04 Output | 0.0002436 | 0.0002436 | 0.0002436 | 0.0 | 0.00 Modify | 0.7604 | 0.7604 | 0.7604 | 0.0 | 0.18 Other | | 0.1048 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147.00 ave 6147 max 6147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541244.0 ave 541244 max 541244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541244 Ave neighs/atom = 135.31100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17494.713 -17494.713 -17646.82 -17646.82 294.26117 294.26117 44131.774 44131.774 -20.700445 -20.700445 4000 -17493.404 -17493.404 -17639.59 -17639.59 282.80607 282.80607 44138.243 44138.243 342.52412 342.52412 Loop time of 423.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.564 hours/ns, 2.363 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 | 422.18 | 422.18 | 422.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.04 Output | 0.00021597 | 0.00021597 | 0.00021597 | 0.0 | 0.00 Modify | 0.78009 | 0.78009 | 0.78009 | 0.0 | 0.18 Other | | 0.1058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158.00 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541170.0 ave 541170 max 541170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541170 Ave neighs/atom = 135.29250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17493.404 -17493.404 -17639.59 -17639.59 282.80607 282.80607 44138.243 44138.243 342.52412 342.52412 5000 -17497.494 -17497.494 -17646.97 -17646.97 289.1716 289.1716 44142.905 44142.905 -546.79983 -546.79983 Loop time of 433.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.499 hours/ns, 2.305 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 | 432.71 | 432.71 | 432.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.04 Output | 0.00024592 | 0.00024592 | 0.00024592 | 0.0 | 0.00 Modify | 0.81041 | 0.81041 | 0.81041 | 0.0 | 0.19 Other | | 0.108 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541418.0 ave 541418 max 541418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541418 Ave neighs/atom = 135.35450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.801183154269, Press = -211.833256304835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.494 -17497.494 -17646.97 -17646.97 289.1716 289.1716 44142.905 44142.905 -546.79983 -546.79983 6000 -17492.5 -17492.5 -17645.749 -17645.749 296.47145 296.47145 44132.56 44132.56 102.18623 102.18623 Loop time of 429.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.181 hours/ns, 2.331 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 | 427.96 | 427.96 | 427.96 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.04 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.82145 | 0.82145 | 0.82145 | 0.0 | 0.19 Other | | 0.1067 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541238.0 ave 541238 max 541238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541238 Ave neighs/atom = 135.30950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855616323849, Press = -48.2723046705353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.5 -17492.5 -17645.749 -17645.749 296.47145 296.47145 44132.56 44132.56 102.18623 102.18623 7000 -17498.057 -17498.057 -17646.886 -17646.886 287.91878 287.91878 44080.404 44080.404 1947.2928 1947.2928 Loop time of 423.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.584 hours/ns, 2.362 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 | 422.22 | 422.22 | 422.22 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16585 | 0.16585 | 0.16585 | 0.0 | 0.04 Output | 0.00023264 | 0.00023264 | 0.00023264 | 0.0 | 0.00 Modify | 0.808 | 0.808 | 0.808 | 0.0 | 0.19 Other | | 0.1058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541204.0 ave 541204 max 541204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541204 Ave neighs/atom = 135.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.087988187324, Press = -25.3701963722029 Neighbor list ininfo ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17539.627 -17539.627 -17666.307 -17666.307 245.07111 245.07111 44017.68 44017.68 2013.9296 2013.9296 8000 -17537.266 -17537.266 -17667.231 -17667.231 251.42484 251.42484 44103.076 44103.076 -1408.258 -1408.258 Loop time of 450.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.255 hours/ns, 2.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.77 | 449.77 | 449.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.04 Output | 0.00018031 | 0.00018031 | 0.00018031 | 0.0 | 0.00 Modify | 0.86094 | 0.86094 | 0.86094 | 0.0 | 0.19 Other | | 0.1104 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541400.0 ave 541400 max 541400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541400 Ave neighs/atom = 135.35000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980290623659, Press = -22.950711242705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17537.266 -17537.266 -17667.231 -17667.231 251.42484 251.42484 44103.076 44103.076 -1408.258 -1408.258 9000 -17536.676 -17536.676 -17668.425 -17668.425 254.87662 254.87662 44054.745 44054.745 585.58479 585.58479 Loop time of 447.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.171 hours/ns, 2.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.9 | 445.9 | 445.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16975 | 0.16975 | 0.16975 | 0.0 | 0.04 Output | 0.00018052 | 0.00018052 | 0.00018052 | 0.0 | 0.00 Modify | 0.83382 | 0.83382 | 0.83382 | 0.0 | 0.19 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175.00 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541012.0 ave 541012 max 541012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541012 Ave neighs/atom = 135.25300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952233813276, Press = -3.87919731669759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17536.676 -17536.676 -17668.425 -17668.425 254.87662 254.87662 44054.745 44054.745 585.58479 585.58479 10000 -17537.626 -17537.626 -17668.608 -17668.608 253.39362 253.39362 44078.87 44078.87 -558.91261 -558.91261 Loop time of 417.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.986 hours/ns, 2.395 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 | 416.54 | 416.54 | 416.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.04 Output | 0.00017703 | 0.00017703 | 0.00017703 | 0.0 | 0.00 Modify | 0.74844 | 0.74844 | 0.74844 | 0.0 | 0.18 Other | | 0.1037 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541102.0 ave 541102 max 541102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541102 Ave neighs/atom = 135.27550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954954341326, Press = -12.2614020938522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17537.626 -17537.626 -17668.608 -17668.608 253.39362 253.39362 44078.87 44078.87 -558.91261 -558.91261 11000 -17540.242 -17540.242 -17670.126 -17670.126 251.26936 251.26936 44076.205 44076.205 -607.38348 -607.38348 Loop time of 412.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.508 hours/ns, 2.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.23 | 411.23 | 411.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.04 Output | 0.00018066 | 0.00018066 | 0.00018066 | 0.0 | 0.00 Modify | 0.74092 | 0.74092 | 0.74092 | 0.0 | 0.18 Other | | 0.1034 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6232.00 ave 6232 max 6232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541060.0 ave 541060 max 541060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541060 Ave neighs/atom = 135.26500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926103231778, Press = 1.9994308683666 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17540.242 -17540.242 -17670.126 -17670.126 251.26936 251.26936 44076.205 44076.205 -607.38348 -607.38348 12000 -17536.648 -17536.648 -17668.386 -17668.386 254.85747 254.85747 44017.421 44017.421 2039.1992 2039.1992 Loop time of 450.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.234 hours/ns, 2.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.69 | 449.69 | 449.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.04 Output | 0.00018198 | 0.00018198 | 0.00018198 | 0.0 | 0.00 Modify | 0.87372 | 0.87372 | 0.87372 | 0.0 | 0.19 Other | | 0.1111 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055.00 ave 6055 max 6055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540914.0 ave 540914 max 540914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540914 Ave neighs/atom = 135.22850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90440892741, Press = -11.9529192099407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17536.648 -17536.648 -17668.386 -17668.386 254.85747 254.85747 44017.421 44017.421 2039.1992 2039.1992 13000 -17538.148 -17538.148 -17670.592 -17670.592 256.22169 256.22169 44101.952 44101.952 -1726.1112 -1726.1112 Loop time of 453.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.979 hours/ns, 2.205 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 | 452.4 | 452.4 | 452.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17218 | 0.17218 | 0.17218 | 0.0 | 0.04 Output | 0.00018017 | 0.00018017 | 0.00018017 | 0.0 | 0.00 Modify | 0.84652 | 0.84652 | 0.84652 | 0.0 | 0.19 Other | | 0.1097 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171.00 ave 6171 max 6171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541358.0 ave 541358 max 541358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541358 Ave neighs/atom = 135.33950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741513033644, Press = -2.27680953537369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17538.148 -17538.148 -17670.592 -17670.592 256.22169 256.22169 44101.952 44101.952 -1726.1112 -1726.1112 14000 -17535.729 -17535.729 -17668.352 -17668.352 256.56822 256.56822 44045.953 44045.953 831.17095 831.17095 Loop time of 452.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.785 hours/ns, 2.208 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 | 451.7 | 451.7 | 451.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17014 | 0.17014 | 0.17014 | 0.0 | 0.04 Output | 0.00021516 | 0.00021516 | 0.00021516 | 0.0 | 0.00 Modify | 0.85166 | 0.85166 | 0.85166 | 0.0 | 0.19 Other | | 0.1095 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105.00 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540886.0 ave 540886 max 540886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540886 Ave neighs/atom = 135.22150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.695616368644, Press = -4.47660364634274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17535.729 -17535.729 -17668.352 -17668.352 256.56822 256.56822 44045.953 44045.953 831.17095 831.17095 15000 -17544.186 -17544.186 -17672.029 -17672.029 247.32201 247.32201 44081.518 44081.518 -1114.3245 -1114.3245 Loop time of 404.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.465 hours/ns, 2.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.91 | 403.91 | 403.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.04 Output | 0.0001794 | 0.0001794 | 0.0001794 | 0.0 | 0.00 Modify | 0.71108 | 0.71108 | 0.71108 | 0.0 | 0.18 Other | | 0.1015 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198.00 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541156.0 ave 541156 max 541156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541156 Ave neighs/atom = 135.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.630505442523, Press = -4.31847168098292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17544.186 -17544.186 -17672.029 -17672.029 247.32201 247.32201 44081.518 44081.518 -1114.3245 -1114.3245 16000 -17535.681 -17535.681 -17667.497 -17667.497 255.00775 255.00775 44053.684 44053.684 573.32252 573.32252 Loop time of 413.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.991 hours/ns, 2.416 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 | 412.95 | 412.95 | 412.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.04 Output | 0.00024552 | 0.00024552 | 0.00024552 | 0.0 | 0.00 Modify | 0.753 | 0.753 | 0.753 | 0.0 | 0.18 Other | | 0.1008 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166.00 ave 6166 max 6166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540990.0 ave 540990 max 540990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540990 Ave neighs/atom = 135.24750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.604916985286, Press = -1.3305799865702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17535.681 -17535.681 -17667.497 -17667.497 255.00775 255.00775 44053.684 44053.684 573.32252 573.32252 17000 -17541.409 -17541.409 -17671.587 -17671.587 251.83903 251.83903 44066.663 44066.663 -362.46221 -362.46221 Loop time of 414.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.119 hours/ns, 2.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.42 | 413.42 | 413.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.04 Output | 0.00023054 | 0.00023054 | 0.00023054 | 0.0 | 0.00 Modify | 0.74355 | 0.74355 | 0.74355 | 0.0 | 0.18 Other | | 0.1025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213.00 ave 6213 max 6213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541174.0 ave 541174 max 541174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541174 Ave neighs/atom = 135.29350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.573079705047, Press = -6.25916528978935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17541.409 -17541.409 -17671.587 -17671.587 251.83903 251.83903 44066.663 44066.663 -362.46221 -362.46221 18000 -17536.942 -17536.942 -17666.745 -17666.745 251.11099 251.11099 44073.522 44073.522 -124.24852 -124.24852 Loop time of 393.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.251 hours/ns, 2.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.37 | 392.37 | 392.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.04 Output | 0.00023551 | 0.00023551 | 0.00023551 | 0.0 | 0.00 Modify | 0.68159 | 0.68159 | 0.68159 | 0.0 | 0.17 Other | | 0.09838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541046.0 ave 541046 max 541046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541046 Ave neighs/atom = 135.26150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.639359454497, Press = 0.979059938616198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17536.942 -17536.942 -17666.745 -17666.745 251.11099 251.11099 44073.522 44073.522 -124.24852 -124.24852 19000 -17537.458 -17537.458 -17668.062 -17668.062 252.66201 252.66201 44040.631 44040.631 1099.8341 1099.8341 Loop time of 449.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.991 hours/ns, 2.222 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 | 448.85 | 448.85 | 448.85 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 0.04 Output | 0.00022298 | 0.00022298 | 0.00022298 | 0.0 | 0.00 Modify | 0.84213 | 0.84213 | 0.84213 | 0.0 | 0.19 Other | | 0.1092 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6171.00 ave 6171 max 6171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541016.0 ave 541016 max 541016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541016 Ave neighs/atom = 135.25400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.615697332265, Press = -5.58546110221917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17537.458 -17537.458 -17668.062 -17668.062 252.66201 252.66201 44040.631 44040.631 1099.8341 1099.8341 20000 -17537.829 -17537.829 -17667.669 -17667.669 251.1843 251.1843 44105.731 44105.731 -1625.8774 -1625.8774 Loop time of 450.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.188 hours/ns, 2.219 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 | 449.57 | 449.57 | 449.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17026 | 0.17026 | 0.17026 | 0.0 | 0.04 Output | 0.00023386 | 0.00023386 | 0.00023386 | 0.0 | 0.00 Modify | 0.83183 | 0.83183 | 0.83183 | 0.0 | 0.18 Other | | 0.1086 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6226.00 ave 6226 max 6226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541310.0 ave 541310 max 541310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541310 Ave neighs/atom = 135.32750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.589981041165, Press = -1.18569346977833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17537.829 -17537.829 -17667.669 -17667.669 251.1843 251.1843 44105.731 44105.731 -1625.8774 -1625.8774 21000 -17536.074 -17536.074 -17669.284 -17669.284 257.70506 257.70506 44036.234 44036.234 1176.8259 1176.8259 Loop time of 428.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.934 hours/ns, 2.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.11 | 427.11 | 427.11 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.04 Output | 0.00018469 | 0.00018469 | 0.00018469 | 0.0 | 0.00 Modify | 0.78422 | 0.78422 | 0.78422 | 0.0 | 0.18 Other | | 0.1046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6209.00 ave 6209 max 6209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540954.0 ave 540954 max 540954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540954 Ave neighs/atom = 135.23850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.624335672775, Press = -2.36782294183114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17536.074 -17536.074 -17669.284 -17669.284 257.70506 257.70506 44036.234 44036.234 1176.8259 1176.8259 22000 -17542.812 -17542.812 -17669.814 -17669.814 245.69325 245.69325 44086.899 44086.899 -1084.2098 -1084.2098 Loop time of 444.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.584 hours/ns, 2.248 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 | 443.8 | 443.8 | 443.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17031 | 0.17031 | 0.17031 | 0.0 | 0.04 Output | 0.00017831 | 0.00017831 | 0.00017831 | 0.0 | 0.00 Modify | 0.82868 | 0.82868 | 0.82868 | 0.0 | 0.19 Other | | 0.1087 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6218.00 ave 6218 max 6218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541206.0 ave 541206 max 541206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541206 Ave neighs/atom = 135.30150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.64598428395, Press = -2.31356095567196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17542.812 -17542.812 -17669.814 -17669.814 245.69325 245.69325 44086.899 44086.899 -1084.2098 -1084.2098 23000 -17535.085 -17535.085 -17667.677 -17667.677 256.50819 256.50819 44021.526 44021.526 1962.095 1962.095 Loop time of 445.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.837 hours/ns, 2.243 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 | 444.7 | 444.7 | 444.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16939 | 0.16939 | 0.16939 | 0.0 | 0.04 Output | 0.00021819 | 0.00021819 | 0.00021819 | 0.0 | 0.00 Modify | 0.83866 | 0.83866 | 0.83866 | 0.0 | 0.19 Other | | 0.1089 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541018.0 ave 541018 max 541018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541018 Ave neighs/atom = 135.25450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.612535081987, Press = -1.16799430658098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17535.085 -17535.085 -17667.677 -17667.677 256.50819 256.50819 44021.526 44021.526 1962.095 1962.095 24000 -17537.9 -17537.9 -17666.287 -17666.287 248.37229 248.37229 44120.358 44120.358 -2101.0297 -2101.0297 Loop time of 451.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.488 hours/ns, 2.214 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 | 450.63 | 450.63 | 450.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17527 | 0.17527 | 0.17527 | 0.0 | 0.04 Output | 0.0001818 | 0.0001818 | 0.0001818 | 0.0 | 0.00 Modify | 0.84476 | 0.84476 | 0.84476 | 0.0 | 0.19 Other | | 0.1079 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6205.00 ave 6205 max 6205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541346.0 ave 541346 max 541346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541346 Ave neighs/atom = 135.33650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652377430581, Press = -4.60291286959174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17537.9 -17537.9 -17666.287 -17666.287 248.37229 248.37229 44120.358 44120.358 -2101.0297 -2101.0297 25000 -17537.029 -17537.029 -17666.581 -17666.581 250.62761 250.62761 44040.237 44040.237 1162.5304 1162.5304 Loop time of 406.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.911 hours/ns, 2.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.49 | 405.49 | 405.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.04 Output | 0.00017919 | 0.00017919 | 0.00017919 | 0.0 | 0.00 Modify | 0.73051 | 0.73051 | 0.73051 | 0.0 | 0.18 Other | | 0.09988 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145.00 ave 6145 max 6145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540970.0 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.24250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.658827002124, Press = 0.50351266210838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17537.029 -17537.029 -17666.581 -17666.581 250.62761 250.62761 44040.237 44040.237 1162.5304 1162.5304 26000 -17534.007 -17534.007 -17664.688 -17664.688 252.81189 252.81189 44063.994 44063.994 403.92248 403.92248 Loop time of 447.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.405 hours/ns, 2.233 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 | 446.75 | 446.75 | 446.75 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17047 | 0.17047 | 0.17047 | 0.0 | 0.04 Output | 0.00018781 | 0.00018781 | 0.00018781 | 0.0 | 0.00 Modify | 0.83068 | 0.83068 | 0.83068 | 0.0 | 0.19 Other | | 0.1079 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6189.00 ave 6189 max 6189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541314.0 ave 541314 max 541314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541314 Ave neighs/atom = 135.32850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.693088757397, Press = -3.29692869478092 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17534.007 -17534.007 -17664.688 -17664.688 252.81189 252.81189 44063.994 44063.994 403.92248 403.92248 27000 -17538.715 -17538.715 -17668.29 -17668.29 250.67198 250.67198 44084.571 44084.571 -772.71502 -772.71502 Loop time of 450.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.024 hours/ns, 2.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.95 | 448.95 | 448.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17338 | 0.17338 | 0.17338 | 0.0 | 0.04 Output | 0.00017693 | 0.00017693 | 0.00017693 | 0.0 | 0.00 Modify | 0.8519 | 0.8519 | 0.8519 | 0.0 | 0.19 Other | | 0.1102 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187.00 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541236.0 ave 541236 max 541236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541236 Ave neighs/atom = 135.30900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.725436969444, Press = -0.448012912754369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17538.715 -17538.715 -17668.29 -17668.29 250.67198 250.67198 44084.571 44084.571 -772.71502 -772.71502 28000 -17536.226 -17536.226 -17667 -17667 252.99156 252.99156 44040.515 44040.515 1259.112 1259.112 Loop time of 437.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 121.554 hours/ns, 2.285 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 | 436.5 | 436.5 | 436.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.04 Output | 0.00017678 | 0.00017678 | 0.00017678 | 0.0 | 0.00 Modify | 0.81785 | 0.81785 | 0.81785 | 0.0 | 0.19 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191.00 ave 6191 max 6191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541024.0 ave 541024 max 541024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541024 Ave neighs/atom = 135.25600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807921658952, Press = -1.65699752300173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17536.226 -17536.226 -17667 -17667 252.99156 252.99156 44040.515 44040.515 1259.112 1259.112 29000 -17536.941 -17536.941 -17666.922 -17666.922 251.45812 251.45812 44112.776 44112.776 -1807.4108 -1807.4108 Loop time of 387.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.512 hours/ns, 2.584 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 | 386.14 | 386.14 | 386.14 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 0.04 Output | 0.00017494 | 0.00017494 | 0.00017494 | 0.0 | 0.00 Modify | 0.66328 | 0.66328 | 0.66328 | 0.0 | 0.17 Other | | 0.09771 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139.00 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541312.0 ave 541312 max 541312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541312 Ave neighs/atom = 135.32800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855269302175, Press = -1.75964431710803 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17536.941 -17536.941 -17666.922 -17666.922 251.45812 251.45812 44112.776 44112.776 -1807.4108 -1807.4108 30000 -17541.146 -17541.146 -17669.648 -17669.648 248.596 248.596 43968.579 43968.579 3842.2825 3842.2825 Loop time of 387.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.538 hours/ns, 2.583 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 | 386.23 | 386.23 | 386.23 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.04 Output | 0.00017499 | 0.00017499 | 0.00017499 | 0.0 | 0.00 Modify | 0.66395 | 0.66395 | 0.66395 | 0.0 | 0.17 Other | | 0.09879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167.00 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540946.0 ave 540946 max 540946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540946 Ave neighs/atom = 135.23650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869616886593, Press = 1.04785904813192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17541.146 -17541.146 -17669.648 -17669.648 248.596 248.596 43968.579 43968.579 3842.2825 3842.2825 31000 -17535.734 -17535.734 -17663.804 -17663.804 247.76013 247.76013 44105.669 44105.669 -1204.9948 -1204.9948 Loop time of 388.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.025 hours/ns, 2.571 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 | 387.97 | 387.97 | 387.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.04 Output | 0.00017759 | 0.00017759 | 0.00017759 | 0.0 | 0.00 Modify | 0.66977 | 0.66977 | 0.66977 | 0.0 | 0.17 Other | | 0.09893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541638.0 ave 541638 max 541638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541638 Ave neighs/atom = 135.40950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828446423812, Press = -2.7320906086548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17535.734 -17535.734 -17663.804 -17663.804 247.76013 247.76013 44105.669 44105.669 -1204.9948 -1204.9948 32000 -17542.717 -17542.717 -17671.705 -17671.705 249.53465 249.53465 44050.756 44050.756 226.0567 226.0567 Loop time of 389.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.186 hours/ns, 2.568 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 | 388.55 | 388.55 | 388.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.04 Output | 0.00017594 | 0.00017594 | 0.00017594 | 0.0 | 0.00 Modify | 0.66988 | 0.66988 | 0.66988 | 0.0 | 0.17 Other | | 0.09997 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167.00 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540992.0 ave 540992 max 540992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540992 Ave neighs/atom = 135.24800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.811293813979, Press = 0.381309531210959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17542.717 -17542.717 -17671.705 -17671.705 249.53465 249.53465 44050.756 44050.756 226.0567 226.0567 33000 -17537.288 -17537.288 -17668.999 -17668.999 254.80259 254.80259 44056.348 44056.348 380.44942 380.44942 Loop time of 405.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.517 hours/ns, 2.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.1 | 404.1 | 404.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.04 Output | 0.00024837 | 0.00024837 | 0.00024837 | 0.0 | 0.00 Modify | 0.70841 | 0.70841 | 0.70841 | 0.0 | 0.17 Other | | 0.1015 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541142.0 ave 541142 max 541142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541142 Ave neighs/atom = 135.28550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.806212795984, Press = -2.22946642574961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17537.288 -17537.288 -17668.999 -17668.999 254.80259 254.80259 44056.348 44056.348 380.44942 380.44942 34000 -17532.272 -17532.272 -17666.956 -17666.956 260.55417 260.55417 44095.789 44095.789 -931.46476 -931.46476 Loop time of 444.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.604 hours/ns, 2.247 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 | 443.86 | 443.86 | 443.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17065 | 0.17065 | 0.17065 | 0.0 | 0.04 Output | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.00 Modify | 0.83308 | 0.83308 | 0.83308 | 0.0 | 0.19 Other | | 0.1103 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541184.0 ave 541184 max 541184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541184 Ave neighs/atom = 135.29600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.839396029015, Press = -0.642793984722739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17532.272 -17532.272 -17666.956 -17666.956 260.55417 260.55417 44095.789 44095.789 -931.46476 -931.46476 35000 -17538.292 -17538.292 -17667.49 -17667.49 249.94231 249.94231 44040.488 44040.488 1148.4734 1148.4734 Loop time of 387.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.684 hours/ns, 2.580 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 | 386.75 | 386.75 | 386.75 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.04 Output | 0.00017866 | 0.00017866 | 0.00017866 | 0.0 | 0.00 Modify | 0.66843 | 0.66843 | 0.66843 | 0.0 | 0.17 Other | | 0.09849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136.00 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540998.0 ave 540998 max 540998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540998 Ave neighs/atom = 135.24950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868000977813, Press = -0.905954419507225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17538.292 -17538.292 -17667.49 -17667.49 249.94231 249.94231 44040.488 44040.488 1148.4734 1148.4734 36000 -17533.436 -17533.436 -17665.437 -17665.437 255.3652 255.3652 44082.345 44082.345 -342.56426 -342.56426 Loop time of 388.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.967 hours/ns, 2.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.77 | 387.77 | 387.77 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1464 | 0.1464 | 0.1464 | 0.0 | 0.04 Output | 0.00017536 | 0.00017536 | 0.00017536 | 0.0 | 0.00 Modify | 0.66985 | 0.66985 | 0.66985 | 0.0 | 0.17 Other | | 0.09804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167.00 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541226.0 ave 541226 max 541226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541226 Ave neighs/atom = 135.30650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916146101679, Press = -1.25465854570937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17533.436 -17533.436 -17665.437 -17665.437 255.3652 255.3652 44082.345 44082.345 -342.56426 -342.56426 37000 -17538.76 -17538.76 -17667.242 -17667.242 248.55562 248.55562 44064.996 44064.996 111.40658 111.40658 Loop time of 387.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.656 hours/ns, 2.580 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 | 386.65 | 386.65 | 386.65 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.04 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.66563 | 0.66563 | 0.66563 | 0.0 | 0.17 Other | | 0.09847 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139.00 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540992.0 ave 540992 max 540992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540992 Ave neighs/atom = 135.24800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962098724816, Press = -0.467155783914151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17538.76 -17538.76 -17667.242 -17667.242 248.55562 248.55562 44064.996 44064.996 111.40658 111.40658 38000 -17536.17 -17536.17 -17667.096 -17667.096 253.28565 253.28565 44049.948 44049.948 812.57571 812.57571 Loop time of 390.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.573 hours/ns, 2.558 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 | 389.94 | 389.94 | 389.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.04 Output | 0.00017932 | 0.00017932 | 0.00017932 | 0.0 | 0.00 Modify | 0.67292 | 0.67292 | 0.67292 | 0.0 | 0.17 Other | | 0.09924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172.00 ave 6172 max 6172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541152.0 ave 541152 max 541152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541152 Ave neighs/atom = 135.28800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998237954987, Press = -1.12830095519241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17536.17 -17536.17 -17667.096 -17667.096 253.28565 253.28565 44049.948 44049.948 812.57571 812.57571 39000 -17538.861 -17538.861 -17670.444 -17670.444 254.5568 254.5568 44116.517 44116.517 -2296.7594 -2296.7594 Loop time of 388.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.930 hours/ns, 2.574 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 | 387.63 | 387.63 | 387.63 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.04 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.66858 | 0.66858 | 0.66858 | 0.0 | 0.17 Other | | 0.09978 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132.00 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541250.0 ave 541250 max 541250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541250 Ave neighs/atom = 135.31250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984762105124, Press = -1.56640425659755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17538.861 -17538.861 -17670.444 -17670.444 254.5568 254.5568 44116.517 44116.517 -2296.7594 -2296.7594 40000 -17539.391 -17539.391 -17669.385 -17669.385 251.4816 251.4816 44021.366 44021.366 1788.25 1788.25 Loop time of 387.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.623 hours/ns, 2.581 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 | 386.53 | 386.53 | 386.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.04 Output | 0.00017752 | 0.00017752 | 0.00017752 | 0.0 | 0.00 Modify | 0.66693 | 0.66693 | 0.66693 | 0.0 | 0.17 Other | | 0.0983 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130.00 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540768.0 ave 540768 max 540768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540768 Ave neighs/atom = 135.19200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.991378883351, Press = 0.342724031005793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17539.391 -17539.391 -17669.385 -17669.385 251.4816 251.4816 44021.366 44021.366 1788.25 1788.25 41000 -17536.385 -17536.385 -17668.226 -17668.226 255.05594 255.05594 44078.354 44078.354 -449.8553 -449.8553 Loop time of 389.638 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.233 hours/ns, 2.566 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 | 388.72 | 388.72 | 388.72 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14712 | 0.14712 | 0.14712 | 0.0 | 0.04 Output | 0.00017938 | 0.00017938 | 0.00017938 | 0.0 | 0.00 Modify | 0.67198 | 0.67198 | 0.67198 | 0.0 | 0.17 Other | | 0.0989 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6174.00 ave 6174 max 6174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541240.0 ave 541240 max 541240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541240 Ave neighs/atom = 135.31000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949456544708, Press = -2.25002901407786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17536.385 -17536.385 -17668.226 -17668.226 255.05594 255.05594 44078.354 44078.354 -449.8553 -449.8553 42000 -17540.442 -17540.442 -17670.515 -17670.515 251.63361 251.63361 44070.762 44070.762 -458.95038 -458.95038 Loop time of 391.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.756 hours/ns, 2.554 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 | 390.6 | 390.6 | 390.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.04 Output | 0.00017659 | 0.00017659 | 0.00017659 | 0.0 | 0.00 Modify | 0.67499 | 0.67499 | 0.67499 | 0.0 | 0.17 Other | | 0.09886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182.00 ave 6182 max 6182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541084.0 ave 541084 max 541084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541084 Ave neighs/atom = 135.27100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935149315241, Press = -0.167364095612617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17540.442 -17540.442 -17670.515 -17670.515 251.63361 251.63361 44070.762 44070.762 -458.95038 -458.95038 43000 -17537.237 -17537.237 -17667.694 -17667.694 252.37932 252.37932 44055.573 44055.573 507.90761 507.90761 Loop time of 388.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.975 hours/ns, 2.573 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 | 387.79 | 387.79 | 387.79 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.04 Output | 0.00017514 | 0.00017514 | 0.00017514 | 0.0 | 0.00 Modify | 0.67176 | 0.67176 | 0.67176 | 0.0 | 0.17 Other | | 0.09892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178.00 ave 6178 max 6178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541054.0 ave 541054 max 541054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541054 Ave neighs/atom = 135.26350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96807776086, Press = -1.32091637694758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17537.237 -17537.237 -17667.694 -17667.694 252.37932 252.37932 44055.573 44055.573 507.90761 507.90761 44000 -17536.738 -17536.738 -17669.295 -17669.295 256.44018 256.44018 44075.605 44075.605 -514.70001 -514.70001 Loop time of 389.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.117 hours/ns, 2.569 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 | 388.31 | 388.31 | 388.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14747 | 0.14747 | 0.14747 | 0.0 | 0.04 Output | 0.00017748 | 0.00017748 | 0.00017748 | 0.0 | 0.00 Modify | 0.67086 | 0.67086 | 0.67086 | 0.0 | 0.17 Other | | 0.09896 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6154.00 ave 6154 max 6154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541390.0 ave 541390 max 541390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541390 Ave neighs/atom = 135.34750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96448559403, Press = -0.885965186945482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17536.738 -17536.738 -17669.295 -17669.295 256.44018 256.44018 44075.605 44075.605 -514.70001 -514.70001 45000 -17539.872 -17539.872 -17670.046 -17670.046 251.83159 251.83159 44060.181 44060.181 74.943277 74.943277 Loop time of 388.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.850 hours/ns, 2.576 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 | 387.35 | 387.35 | 387.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.04 Output | 0.00023688 | 0.00023688 | 0.00023688 | 0.0 | 0.00 Modify | 0.66928 | 0.66928 | 0.66928 | 0.0 | 0.17 Other | | 0.0989 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186.00 ave 6186 max 6186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541204.0 ave 541204 max 541204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541204 Ave neighs/atom = 135.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949750689023, Press = -0.91140025807432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17539.872 -17539.872 -17670.046 -17670.046 251.83159 251.83159 44060.181 44060.181 74.943277 74.943277 46000 -17532.802 -17532.802 -17665.733 -17665.733 257.16368 257.16368 44080.656 44080.656 -282.34556 -282.34556 Loop time of 388.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.027 hours/ns, 2.571 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 | 387.98 | 387.98 | 387.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.04 Output | 0.0001762 | 0.0001762 | 0.0001762 | 0.0 | 0.00 Modify | 0.67165 | 0.67165 | 0.67165 | 0.0 | 0.17 Other | | 0.09854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6176.00 ave 6176 max 6176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541142.0 ave 541142 max 541142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541142 Ave neighs/atom = 135.28550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975788555851, Press = -0.570552746266138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17532.802 -17532.802 -17665.733 -17665.733 257.16368 257.16368 44080.656 44080.656 -282.34556 -282.34556 47000 -17538.092 -17538.092 -17669.996 -17669.996 255.17678 255.17678 44056.159 44056.159 237.07432 237.07432 Loop time of 415.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.343 hours/ns, 2.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.23 | 414.23 | 414.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.04 Output | 0.00017569 | 0.00017569 | 0.00017569 | 0.0 | 0.00 Modify | 0.74392 | 0.74392 | 0.74392 | 0.0 | 0.18 Other | | 0.1048 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541268.0 ave 541268 max 541268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541268 Ave neighs/atom = 135.31700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993176084635, Press = -1.49674797753401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17538.092 -17538.092 -17669.996 -17669.996 255.17678 255.17678 44056.159 44056.159 237.07432 237.07432 48000 -17535.157 -17535.157 -17667.006 -17667.006 255.0717 255.0717 44107.831 44107.831 -1635.3443 -1635.3443 Loop time of 388.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.905 hours/ns, 2.574 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 | 387.54 | 387.54 | 387.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.04 Output | 0.00017934 | 0.00017934 | 0.00017934 | 0.0 | 0.00 Modify | 0.67003 | 0.67003 | 0.67003 | 0.0 | 0.17 Other | | 0.0994 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198.00 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541174.0 ave 541174 max 541174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541174 Ave neighs/atom = 135.29350 Neighbor list builds = 0 Dangerous builds = 0 44066.8938470508 LAMMPS calculation completed