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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.0698596988 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_596300673917_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.427 -13288.427 -13439.96 -13439.96 293.15 293.15 66430.07 66430.07 2436.4703 2436.4703 1000 -13113.192 -13113.192 -13270.604 -13270.604 304.523 304.523 68075.979 68075.979 -529.2349 -529.2349 Loop time of 34.9397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.705 hours/ns, 28.621 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.789 | 34.789 | 34.789 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.06 Output | 0.00015887 | 0.00015887 | 0.00015887 | 0.0 | 0.00 Modify | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.34 Other | | 0.01069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13113.192 -13113.192 -13270.604 -13270.604 304.523 304.523 68075.979 68075.979 -529.2349 -529.2349 2000 -13131.586 -13131.586 -13279.793 -13279.793 286.71794 286.71794 67880.319 67880.319 440.10369 440.10369 Loop time of 38.2075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.613 hours/ns, 26.173 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 | 38.058 | 38.058 | 38.058 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.06 Output | 5.304e-05 | 5.304e-05 | 5.304e-05 | 0.0 | 0.00 Modify | 0.11745 | 0.11745 | 0.11745 | 0.0 | 0.31 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320364 ave 320364 max 320364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320364 Ave neighs/atom = 80.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13131.586 -13131.586 -13279.793 -13279.793 286.71794 286.71794 67880.319 67880.319 440.10369 440.10369 3000 -13122.275 -13122.275 -13273.867 -13273.867 293.26559 293.26559 67965.614 67965.614 183.13484 183.13484 Loop time of 38.2741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.632 hours/ns, 26.127 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 | 38.125 | 38.125 | 38.125 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.06 Output | 5.331e-05 | 5.331e-05 | 5.331e-05 | 0.0 | 0.00 Modify | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.31 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320704 ave 320704 max 320704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320704 Ave neighs/atom = 80.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13167.378 -13167.378 -13301.685 -13301.685 259.82763 259.82763 67697.855 67697.855 217.84415 217.84415 4000 -13172.363 -13172.363 -13300.143 -13300.143 247.19933 247.19933 67667.492 67667.492 481.17754 481.17754 Loop time of 38.4559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.682 hours/ns, 26.004 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 | 38.303 | 38.303 | 38.303 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.06 Output | 6.3389e-05 | 6.3389e-05 | 6.3389e-05 | 0.0 | 0.00 Modify | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.31 Other | | 0.01073 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320934 ave 320934 max 320934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320934 Ave neighs/atom = 80.2335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13172.363 -13172.363 -13300.143 -13300.143 247.19933 247.19933 67667.492 67667.492 481.17754 481.17754 5000 -13168.021 -13168.021 -13297.744 -13297.744 250.95843 250.95843 67697.437 67697.437 463.7142 463.7142 Loop time of 38.4303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.675 hours/ns, 26.021 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 | 38.279 | 38.279 | 38.279 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.06 Output | 5.1176e-05 | 5.1176e-05 | 5.1176e-05 | 0.0 | 0.00 Modify | 0.11866 | 0.11866 | 0.11866 | 0.0 | 0.31 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321028 ave 321028 max 321028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321028 Ave neighs/atom = 80.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.406719266026, Press = -115.400644651194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13168.021 -13168.021 -13297.744 -13297.744 250.95843 250.95843 67697.437 67697.437 463.7142 463.7142 6000 -13170.861 -13170.861 -13299.916 -13299.916 249.66447 249.66447 67680.738 67680.738 357.40297 357.40297 Loop time of 38.363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.656 hours/ns, 26.067 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 | 38.208 | 38.208 | 38.208 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021992 | 0.021992 | 0.021992 | 0.0 | 0.06 Output | 6.2237e-05 | 6.2237e-05 | 6.2237e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.32 Other | | 0.01061 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320980 ave 320980 max 320980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320980 Ave neighs/atom = 80.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977046095046, Press = -3.01413800400482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13170.861 -13170.861 -13299.916 -13299.916 249.66447 249.66447 67680.738 67680.738 357.40297 357.40297 7000 -13168.798 -13168.798 -13300.641 -13300.641 255.05994 255.05994 67689.619 67689.619 374.85682 374.85682 Loop time of 38.3324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.648 hours/ns, 26.088 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 | 38.179 | 38.179 | 38.179 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.06 Output | 0.00015014 | 0.00015014 | 0.00015014 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321044 ave 321044 max 321044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321044 Ave neighs/atom = 80.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.302319560015, Press = -5.03691416060815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13168.798 -13168.798 -13300.641 -13300.641 255.05994 255.05994 67689.619 67689.619 374.85682 374.85682 8000 -13168.708 -13168.708 -13300.511 -13300.511 254.98067 254.98067 67655.411 67655.411 692.29741 692.29741 Loop time of 38.4011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.667 hours/ns, 26.041 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 | 38.247 | 38.247 | 38.247 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.06 Output | 5.6747e-05 | 5.6747e-05 | 5.6747e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321074 ave 321074 max 321074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321074 Ave neighs/atom = 80.2685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150662460399, Press = 0.578032409271155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13168.708 -13168.708 -13300.511 -13300.511 254.98067 254.98067 67655.411 67655.411 692.29741 692.29741 9000 -13174.829 -13174.829 -13304.279 -13304.279 250.43013 250.43013 67565.201 67565.201 1263.0826 1263.0826 Loop time of 38.4655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.685 hours/ns, 25.997 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 | 38.311 | 38.311 | 38.311 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.06 Output | 7.2677e-05 | 7.2677e-05 | 7.2677e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.32 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321142 ave 321142 max 321142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321142 Ave neighs/atom = 80.2855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982958147898, Press = 0.926225559753365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13174.829 -13174.829 -13304.279 -13304.279 250.43013 250.43013 67565.201 67565.201 1263.0826 1263.0826 10000 -13169.792 -13169.792 -13301.842 -13301.842 255.45901 255.45901 67617.683 67617.683 934.64533 934.64533 Loop time of 38.4311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.675 hours/ns, 26.021 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 | 38.278 | 38.278 | 38.278 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.06 Output | 4.5956e-05 | 4.5956e-05 | 4.5956e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321522 ave 321522 max 321522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321522 Ave neighs/atom = 80.3805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808287098458, Press = -1.50655137779875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13169.792 -13169.792 -13301.842 -13301.842 255.45901 255.45901 67617.683 67617.683 934.64533 934.64533 11000 -13163.577 -13163.577 -13297.106 -13297.106 258.32125 258.32125 67692.968 67692.968 624.7519 624.7519 Loop time of 38.4146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.671 hours/ns, 26.032 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 | 38.261 | 38.261 | 38.261 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.06 Output | 0.00011248 | 0.00011248 | 0.00011248 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.32 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321202 ave 321202 max 321202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321202 Ave neighs/atom = 80.3005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040872189165, Press = -2.37667662286453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13163.577 -13163.577 -13297.106 -13297.106 258.32125 258.32125 67692.968 67692.968 624.7519 624.7519 12000 -13171.951 -13171.951 -13304.625 -13304.625 256.66648 256.66648 67672.989 67672.989 117.9888 117.9888 Loop time of 38.3921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.664 hours/ns, 26.047 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 | 38.238 | 38.238 | 38.238 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.06 Output | 5.6816e-05 | 5.6816e-05 | 5.6816e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320872 ave 320872 max 320872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320872 Ave neighs/atom = 80.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.233816599347, Press = -3.31371701074681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13171.951 -13171.951 -13304.625 -13304.625 256.66648 256.66648 67672.989 67672.989 117.9888 117.9888 13000 -13168.705 -13168.705 -13300.562 -13300.562 255.08629 255.08629 67723.661 67723.661 -5.3892124 -5.3892124 Loop time of 38.4776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.688 hours/ns, 25.989 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 | 38.322 | 38.322 | 38.322 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.06 Output | 7.3538e-05 | 7.3538e-05 | 7.3538e-05 | 0.0 | 0.00 Modify | 0.12286 | 0.12286 | 0.12286 | 0.0 | 0.32 Other | | 0.0107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320822 ave 320822 max 320822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320822 Ave neighs/atom = 80.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.122839839074, Press = -2.81096870937608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13168.705 -13168.705 -13300.562 -13300.562 255.08629 255.08629 67723.661 67723.661 -5.3892124 -5.3892124 14000 -13171.654 -13171.654 -13300.966 -13300.966 250.16298 250.16298 67750.664 67750.664 -359.30531 -359.30531 Loop time of 38.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.679 hours/ns, 26.011 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 | 38.292 | 38.292 | 38.292 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.06 Output | 8.2234e-05 | 8.2234e-05 | 8.2234e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.32 Other | | 0.01058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320720 ave 320720 max 320720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320720 Ave neighs/atom = 80.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172729488214, Press = -2.03483227788087 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13171.654 -13171.654 -13300.966 -13300.966 250.16298 250.16298 67750.664 67750.664 -359.30531 -359.30531 15000 -13168.615 -13168.615 -13300.659 -13300.659 255.44827 255.44827 67773.986 67773.986 -565.6796 -565.6796 Loop time of 38.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.685 hours/ns, 25.997 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 | 38.312 | 38.312 | 38.312 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.06 Output | 0.00011708 | 0.00011708 | 0.00011708 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.32 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320714 ave 320714 max 320714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320714 Ave neighs/atom = 80.1785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.34896806288, Press = -1.88642300841088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13168.615 -13168.615 -13300.659 -13300.659 255.44827 255.44827 67773.986 67773.986 -565.6796 -565.6796 16000 -13168.015 -13168.015 -13300.143 -13300.143 255.6113 255.6113 67770.389 67770.389 -400.8059 -400.8059 Loop time of 38.4273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.674 hours/ns, 26.023 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 | 38.272 | 38.272 | 38.272 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.06 Output | 6.1816e-05 | 6.1816e-05 | 6.1816e-05 | 0.0 | 0.00 Modify | 0.12258 | 0.12258 | 0.12258 | 0.0 | 0.32 Other | | 0.01072 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320756 ave 320756 max 320756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320756 Ave neighs/atom = 80.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373542047604, Press = -0.628775410418173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13168.015 -13168.015 -13300.143 -13300.143 255.6113 255.6113 67770.389 67770.389 -400.8059 -400.8059 17000 -13170.672 -13170.672 -13300.546 -13300.546 251.25026 251.25026 67728.559 67728.559 -34.226157 -34.226157 Loop time of 38.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.980 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 | 38.337 | 38.337 | 38.337 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.06 Output | 7.4189e-05 | 7.4189e-05 | 7.4189e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.31 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320742 ave 320742 max 320742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320742 Ave neighs/atom = 80.1855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.510522819221, Press = 0.493960319000586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13170.672 -13170.672 -13300.546 -13300.546 251.25026 251.25026 67728.559 67728.559 -34.226157 -34.226157 18000 -13166.912 -13166.912 -13300.354 -13300.354 258.15323 258.15323 67718.139 67718.139 128.51445 128.51445 Loop time of 38.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.689 hours/ns, 25.987 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 | 38.327 | 38.327 | 38.327 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.06 Output | 0.00014574 | 0.00014574 | 0.00014574 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320942 ave 320942 max 320942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320942 Ave neighs/atom = 80.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.505182141064, Press = 2.27184203353661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13166.912 -13166.912 -13300.354 -13300.354 258.15323 258.15323 67718.139 67718.139 128.51445 128.51445 19000 -13168.307 -13168.307 -13298.901 -13298.901 252.6422 252.6422 67681.354 67681.354 524.48751 524.48751 Loop time of 38.5093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.697 hours/ns, 25.968 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 | 38.355 | 38.355 | 38.355 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.06 Output | 7.3118e-05 | 7.3118e-05 | 7.3118e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320834 ave 320834 max 320834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320834 Ave neighs/atom = 80.2085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410551731145, Press = 2.28240436511046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13168.307 -13168.307 -13298.901 -13298.901 252.6422 252.6422 67681.354 67681.354 524.48751 524.48751 20000 -13175.158 -13175.158 -13302.024 -13302.024 245.43151 245.43151 67622.08 67622.08 829.20559 829.20559 Loop time of 38.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.719 hours/ns, 25.914 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 | 38.435 | 38.435 | 38.435 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.06 Output | 0.00016036 | 0.00016036 | 0.00016036 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.32 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321116 ave 321116 max 321116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321116 Ave neighs/atom = 80.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312475059977, Press = 1.0283115961062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13175.158 -13175.158 -13302.024 -13302.024 245.43151 245.43151 67622.08 67622.08 829.20559 829.20559 21000 -13170.482 -13170.482 -13302.077 -13302.077 254.57882 254.57882 67656.776 67656.776 505.02463 505.02463 Loop time of 38.531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.953 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 | 38.376 | 38.376 | 38.376 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.06 Output | 6.0293e-05 | 6.0293e-05 | 6.0293e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.32 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321044 ave 321044 max 321044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321044 Ave neighs/atom = 80.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.302233725189, Press = 0.272272831123763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13170.482 -13170.482 -13302.077 -13302.077 254.57882 254.57882 67656.776 67656.776 505.02463 505.02463 22000 -13166.509 -13166.509 -13299.189 -13299.189 256.67931 256.67931 67683.406 67683.406 500.38839 500.38839 Loop time of 38.4821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.689 hours/ns, 25.986 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 | 38.327 | 38.327 | 38.327 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.06 Output | 0.00013029 | 0.00013029 | 0.00013029 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.32 Other | | 0.01068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321028 ave 321028 max 321028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321028 Ave neighs/atom = 80.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333633125392, Press = 0.343159567224427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13166.509 -13166.509 -13299.189 -13299.189 256.67931 256.67931 67683.406 67683.406 500.38839 500.38839 23000 -13172.319 -13172.319 -13300.612 -13300.612 248.19153 248.19153 67629.011 67629.011 878.28831 878.28831 Loop time of 38.5337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.704 hours/ns, 25.951 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 | 38.377 | 38.377 | 38.377 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 0.06 Output | 0.00012296 | 0.00012296 | 0.00012296 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.32 Other | | 0.01083 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321146 ave 321146 max 321146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321146 Ave neighs/atom = 80.2865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385950355305, Press = 0.220887174205791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13172.319 -13172.319 -13300.612 -13300.612 248.19153 248.19153 67629.011 67629.011 878.28831 878.28831 24000 -13167.161 -13167.161 -13302.095 -13302.095 261.04005 261.04005 67599.742 67599.742 1155.7535 1155.7535 Loop time of 38.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.945 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 | 38.387 | 38.387 | 38.387 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02249 | 0.02249 | 0.02249 | 0.0 | 0.06 Output | 5.9011e-05 | 5.9011e-05 | 5.9011e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.32 Other | | 0.01064 | | | 0.03 Nlocal: 4000 ave 4000 max0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320882 ave 320882 max 320882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320882 Ave neighs/atom = 80.2205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711980671179, Press = -1.17620552519232 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13127.792 -13127.792 -13276.443 -13276.443 287.57618 287.57618 68119.756 68119.756 -1610.3534 -1610.3534 25000 -13131.435 -13131.435 -13282.67 -13282.67 292.5737 292.5737 67847.845 67847.845 639.43748 639.43748 Loop time of 38.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.645 hours/ns, 26.095 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 | 38.169 | 38.169 | 38.169 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.06 Output | 4.1508e-05 | 4.1508e-05 | 4.1508e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.32 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320216 ave 320216 max 320216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320216 Ave neighs/atom = 80.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761243472627, Press = 1.7014448401908 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13131.435 -13131.435 -13282.67 -13282.67 292.5737 292.5737 67847.845 67847.845 639.43748 639.43748 26000 -13125.633 -13125.633 -13275.913 -13275.913 290.72837 290.72837 68000.683 68000.683 -331.47514 -331.47514 Loop time of 38.3853 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.663 hours/ns, 26.052 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 | 38.232 | 38.232 | 38.232 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.06 Output | 4.1548e-05 | 4.1548e-05 | 4.1548e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.31 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320792 ave 320792 max 320792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320792 Ave neighs/atom = 80.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.694648822268, Press = -0.801945184136508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13125.633 -13125.633 -13275.913 -13275.913 290.72837 290.72837 68000.683 68000.683 -331.47514 -331.47514 27000 -13133.045 -13133.045 -13281.034 -13281.034 286.29385 286.29385 67880.47 67880.47 356.05196 356.05196 Loop time of 38.3499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.653 hours/ns, 26.076 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 | 38.197 | 38.197 | 38.197 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.06 Output | 3.3283e-05 | 3.3283e-05 | 3.3283e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 0.31 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320572 ave 320572 max 320572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320572 Ave neighs/atom = 80.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687500781911, Press = 0.806252918001634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 (on (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13148.122 -13148.122 -13291.195 -13291.195 276.78487 276.78487 67808.91 67808.91 125.33853 125.33853 28000 -13145.319 -13145.319 -13288.269 -13288.269 276.5454 276.5454 67952.198 67952.198 -1020.2713 -1020.2713 Loop time of 38.3677 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.658 hours/ns, 26.064 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 | 38.214 | 38.214 | 38.214 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.06 Output | 4.274e-05 | 4.274e-05 | 4.274e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320998 ave 320998 max 320998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320998 Ave neighs/atom = 80.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.719418466312, Press = -0.691941548061275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13145.319 -13145.319 -13288.269 -13288.269 276.5454 276.5454 67952.198 67952.198 -1020.2713 -1020.2713 29000 -13151.215 -13151.215 -13290.697 -13290.697 269.83581 269.83581 67916.159 67916.159 -948.95901 -948.95901 Loop time of 38.423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.673 hours/ns, 26.026 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 | 38.27 | 38.27 | 38.27 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.06 Output | 2.9035e-05 | 2.9035e-05 | 2.9035e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.32 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320396 ave 320396 max 320396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320396 Ave neighs/atom = 80.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.732105047062, Press = 1.48632201405225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13151.215 -13151.215 -13290.697 -13290.697 269.83581 269.83581 67916.159 67916.159 -948.95901 -948.95901 30000 -13146.101 -13146.101 -13289.317 -13289.317 277.0616 277.0616 67787.459 67787.459 512.17573 512.17573 Loop time of 38.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.647 hours/ns, 26.090 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 | 38.176 | 38.176 | 38.176 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.06 Output | 3.9454e-05 | 3.9454e-05 | 3.9454e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320504 ave 320504 max 320504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320504 Ave neighs/atom = 80.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.700907771135, Press = 0.846679624218678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13146.101 -13146.101 -13289.317 -13289.317 277.0616 277.0616 67787.459 67787.459 512.17573 512.17573 31000 -13151.897 -13151.897 -13292.17 -13292.17 271.36619 271.36619 67777.068 67777.068 303.86175 303.86175 Loop time of 38.4015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.667 hours/ns, 26.041 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 | 38.248 | 38.248 | 38.248 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.06 Output | 4.2801e-05 | 4.2801e-05 | 4.2801e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.32 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321028 ave 321028 max 321028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321028 Ave neighs/atom = 80.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.657379373133, Press = -0.00389612356858277 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13151.897 -13151.897 -13292.17 -13292.17 271.36619 271.36619 67777.068 67777.068 303.86175 303.86175 32000 -13146.665 -13146.665 -13288.861 -13288.861 275.08706 275.08706 67860.313 67860.313 -239.82455 -239.82455 Loop time of 38.5216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.959 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 | 38.368 | 38.368 | 38.368 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.06 Output | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.616599937823, Press = -0.0402424562753441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13146.665 -13146.665 -13288.861 -13288.861 275.08706 275.08706 67860.313 67860.313 -239.82455 -239.82455 33000 -13154.301 -13154.301 -13289.94 -13289.94 262.40351 262.40351 67833.586 67833.586 -114.92532 -114.92532 Loop time of 38.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.679 hours/ns, 26.011 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 | 38.293 | 38.293 | 38.293 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.06 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320740 ave 320740 max 320740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320740 Ave neighs/atom = 80.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.601303324788, Press = 0.599318483187963 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13154.301 -13154.301 -13289.94 -13289.94 262.40351 262.40351 67833.586 67833.586 -114.92532 -114.92532 34000 -13145.836 -13145.836 -13288.305 -13288.305 275.61455 275.61455 67747.137 67747.137 943.15782 943.15782 Loop time of 38.4843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.690 hours/ns, 25.985 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 | 38.331 | 38.331 | 38.331 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.06 Output | 5.6596e-05 | 5.6596e-05 | 5.6596e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.32 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320844 ave 320844 max 320844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320844 Ave neighs/atom = 80.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.586186937031, Press = 1.16494189117672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13145.836 -13145.836 -13288.305 -13288.305 275.61455 275.61455 67747.137 67747.137 943.15782 943.15782 35000 -13149.902 -13149.902 -13289.898 -13289.898 270.83239 270.83239 67750.823 67750.823 734.43532 734.43532 Loop time of 38.5438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.707 hours/ns, 25.944 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 | 38.39 | 38.39 | 38.39 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 0.06 Output | 3.1059e-05 | 3.1059e-05 | 3.1059e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321198 ave 321198 max 321198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321198 Ave neighs/atom = 80.2995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.559043674277, Press = -0.885935012992925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13149.902 -13149.902 -13289.898 -13289.898 270.83239 270.83239 67750.823 67750.823 734.43532 734.43532 36000 -13150.135 -13150.135 -13292.085 -13292.085 274.61222 274.61222 67861.794 67861.794 -501.94203 -501.94203 Loop time of 38.4898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.981 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 | 38.336 | 38.336 | 38.336 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.06 Output | 5.6596e-05 | 5.6596e-05 | 5.6596e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.32 Other | | 0.01058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321186 ave 321186 max 321186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321186 Ave neighs/atom = 80.2965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.5429254811, Press = -0.158411837388266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13150.135 -13150.135 -13292.085 -13292.085 274.61222 274.61222 67861.794 67861.794 -501.94203 -501.94203 37000 -13144.192 -13144.192 -13286.606 -13286.606 275.51023 275.51023 67874.437 67874.437 -186.78217 -186.78217 Loop time of 38.4257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.674 hours/ns, 26.024 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 | 38.272 | 38.272 | 38.272 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.06 Output | 5.5314e-05 | 5.5314e-05 | 5.5314e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.32 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320650 ave 320650 max 320650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320650 Ave neighs/atom = 80.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.606586787299, Press = 0.307520571012483 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13144.192 -13144.192 -13286.606 -13286.606 275.51023 275.51023 67874.437 67874.437 -186.78217 -186.78217 38000 -13148.566 -13148.566 -13287.621 -13287.621 269.012 269.012 67793.048 67793.048 550.35613 550.35613 Loop time of 38.435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.676 hours/ns, 26.018 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 | 38.375 | 38.375 | 38.375 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 0.06 Output | 3.3022e-05 | 3.3022e-05 | 3.3022e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.1595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912192893536, Press = 0.558265251306133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13123.294 -13123.294 -13276.672 -13276.672 296.72083 296.72083 67991.436 67991.436 -267.83863 -267.83863 39000 -13123.653 -13123.653 -13280.554 -13280.554 303.53545 303.53545 67929.329 67929.329 80.483456 80.483456 Loop time of 38.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.708 hours/ns, 25.940 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 | 38.397 | 38.397 | 38.397 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.06 Output | 5.6787e-05 | 5.6787e-05 | 5.6787e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.32 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320478 ave 320478 max 320478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320478 Ave neighs/atom = 80.1195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879880093653, Press = 0.142639740019669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13123.653 -13123.653 -13280.554 -13280.554 303.53545 303.53545 67929.329 67929.329 80.483456 80.483456 40000 -13125.607 -13125.607 -13279.686 -13279.686 298.07581 298.07581 67959.946 67959.946 -252.42478 -252.42478 Loop time of 38.7119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.232 ns/day, 10.753 hours/ns, 25.832 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 | 38.558 | 38.558 | 38.558 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.06 Output | 5.1867e-05 | 5.1867e-05 | 5.1867e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.31 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320702 ave 320702 max 320702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320702 Ave neighs/atom = 80.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855391739947, Press = 0.486588319526668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13125.607 -13125.607 -13279.686 -13279.686 298.07581 298.07581 67959.946 67959.946 -252.42478 -252.42478 41000 -13129.451 -13129.451 -13275.988 -13275.988 283.48541 283.48541 67943.067 67943.067 98.380775 98.380775 Loop time of 38.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.713 hours/ns, 25.929 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 | 38.413 | 38.413 | 38.413 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.06 Output | 3.3222e-05 | 3.3222e-05 | 3.3222e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.31 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320678 ave 320678 max 320678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320678 Ave neighs/atom = 80.1695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863256550097, Press = 0.115894202307279 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13129.451 -13129.451 -13275.988 -13275.988 283.48541 283.48541 67943.067 67943.067 98.380775 98.380775 42000 -13126.451 -13126.451 -13276.977 -13276.977 291.20291 291.20291 67929.321 67929.321 183.32949 183.32949 Loop time of 38.625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.729 hours/ns, 25.890 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 | 38.471 | 38.471 | 38.471 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.06 Output | 6.0875e-05 | 6.0875e-05 | 6.0875e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320636 ave 320636 max 320636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320636 Ave neighs/atom = 80.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811143936158, Press = 0.352274204953749 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13126.451 -13126.451 -13276.977 -13276.977 291.20291 291.20291 67929.321 67929.321 183.32949 183.32949 43000 -13128.526 -13128.526 -13278.891 -13278.891 290.89265 290.89265 67950.353 67950.353 -149.33027 -149.33027 Loop time of 38.5925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.720 hours/ns, 25.912 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 | 38.439 | 38.439 | 38.439 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 0.06 Output | 4.3401e-05 | 4.3401e-05 | 4.3401e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320684 ave 320684 max 320684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320684 Ave neighs/atom = 80.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817850056318, Press = -0.0527907260442074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13128.526 -13128.526 -13278.891 -13278.891 290.89265 290.89265 67950.353 67950.353 -149.33027 -149.33027 44000 -13122.182 -13122.182 -13276.2 -13276.2 297.9573 297.9573 67991.352 67991.352 -222.41411 -222.41411 Loop time of 38.505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.971 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 | 38.352 | 38.352 | 38.352 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.06 Output | 3.3233e-05 | 3.3233e-05 | 3.3233e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.32 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320552 ave 320552 max 320552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320552 Ave neighs/atom = 80.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791540639622, Press = -0.0046960218354309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13122.182 -13122.182 -13276.2 -13276.2 297.9573 297.9573 67991.352 67991.352 -222.41411 -222.41411 45000 -13127.464 -13127.464 -13275.727 -13275.727 286.8259 286.8259 67929.243 67929.243 324.41509 324.41509 Loop time of 38.5226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 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 | 38.369 | 38.369 | 38.369 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.06 Output | 5.6876e-05 | 5.6876e-05 | 5.6876e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.32 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320346 ave 320346 max 320346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320346 Ave neighs/atom = 80.0865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818864201852, Press = 0.284458739006031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13127.464 -13127.464 -13275.727 -13275.727 286.8259 286.8259 67929.243 67929.243 324.41509 324.41509 46000 -13127.743 -13127.743 -13277.752 -13277.752 290.20165 290.20165 67911.591 67911.591 274.13501 274.13501 Loop time of 38.5542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.710 hours/ns, 25.938 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 | 38.401 | 38.401 | 38.401 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.06 Output | 3.3903e-05 | 3.3903e-05 | 3.3903e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.31 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320786 ave 320786 max 320786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320786 Ave neighs/atom = 80.1965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830801011479, Press = 0.170938933058218 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13127.743 -13127.743 -13277.752 -13277.752 290.20165 290.20165 67911.591 67911.591 274.13501 274.13501 47000 -13125.796 -13125.796 -13277.461 -13277.461 293.40505 293.40505 68019.147 68019.147 -652.20854 -652.20854 Loop time of 38.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.694 hours/ns, 25.976 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 | 38.344 | 38.344 | 38.344 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.06 Output | 5.7438e-05 | 5.7438e-05 | 5.7438e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320696 ave 320696 max 320696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320696 Ave neighs/atom = 80.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840705444481, Press = -0.131568122474242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13125.796 -13125.796 -13277.461 -13277.461 293.40505 293.40505 68019.147 68019.147 -652.20854 -652.20854 48000 -13123.271 -13123.271 -13277.406 -13277.406 298.18562 298.18562 67865.286 67865.286 909.50003 909.50003 Loop time of 38.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.691 hours/ns, 25.983 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 | 38.333 | 38.333 | 38.333 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.06 Output | 5.7147e-05 | 5.7147e-05 | 5.7147e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.32 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320412 ave 320412 max 320412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320412 Ave neighs/atom = 80.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845434850999, Press = 0.903858198638346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13123.271 -13123.271 -13277.406 -13277.406 298.18562 298.18562 67865.286 67865.286 909.50003 909.50003 49000 -13126.069 -13126.069 -13277.448 -13277.448 292.85336 292.85336 68004.942 68004.942 -556.47604 -556.47604 Loop time of 38.5298 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.954 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 | 38.376 | 38.376 | 38.376 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.06 Output | 3.217e-05 | 3.217e-05 | 3.217e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.32 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320854 ave 320854 max 320854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320854 Ave neighs/atom = 80.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879037539558, Press = -0.791904307879582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13126.069 -13126.069 -13277.448 -13277.448 292.85336 292.85336 68004.942 68004.942 -556.47604 -556.47604 50000 -13126.707 -13126.707 -13279.392 -13279.392 295.3802 295.3802 67942.443 67942.443 -29.065673 -29.065673 Loop time of 38.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.713 hours/ns, 25.930 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 | 38.412 | 38.412 | 38.412 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.06 Output | 5.6135e-05 | 5.6135e-05 | 5.6135e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320434 ave 320434 max 320434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320434 Ave neighs/atom = 80.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869910919422, Press = 0.555737187264704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13126.707 -13126.707 -13279.392 -13279.392 295.3802 295.3802 67942.443 67942.443 -29.065673 -29.065673 51000 -13130.998 -13130.998 -13278.307 -13278.307 284.9804 284.9804 67922.03 67922.03 161.41305 161.41305 Loop time of 38.5268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.702 hours/ns, 25.956 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 | 38.373 | 38.373 | 38.373 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.06 Output | 5.6085e-05 | 5.6085e-05 | 5.6085e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320724 ave 320724 max 320724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320724 Ave neighs/atom = 80.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866800529797, Press = -0.201070060998336 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13130.998 -13130.998 -13278.307 -13278.307 284.9804 284.9804 67922.03 67922.03 161.41305 161.41305 52000 -13128.358 -13128.358 -13283.728 -13283.728 300.57347 300.57347 67949.774 67949.774 -523.54929 -523.54929 Loop time of 38.536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.704 hours/ns, 25.950 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 | 38.382 | 38.382 | 38.382 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.06 Output | 6.6145e-05 | 6.6145e-05 | 6.6145e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320654 ave 320654 max 320654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320654 Ave neighs/atom = 80.1635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841847829244, Press = -0.10961681487754 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13128.358 -13128.358 -13283.728 -13283.728 300.57347 300.57347 67949.774 67949.774 -523.54929 -523.54929 53000 -13127.666 -13127.666 -13277.936 -13277.936 290.70747 290.70747 67949.808 67949.808 -91.709012 -91.709012 Loop time of 38.523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 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 | 38.369 | 38.369 | 38.369 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.06 Output | 5.6866e-05 | 5.6866e-05 | 5.6866e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320424 ave 320424 max 320424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320424 Ave neighs/atom = 80.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862338513236, Press = 0.147185418032276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13127.666 -13127.666 -13277.936 -13277.936 290.70747 290.70747 67949.808 67949.808 -91.709012 -91.709012 54000 -13127.911 -13127.911 -13277.98 -13277.98 290.31792 290.31792 67897.648 67897.648 464.72093 464.72093 Loop time of 38.5438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.707 hours/ns, 25.945 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 | 38.39 | 38.39 | 38.39 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.06 Output | 5.0164e-05 | 5.0164e-05 | 5.0164e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320708 ave 320708 max 320708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320708 Ave neighs/atom = 80.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846548364644, Press = 0.175300683603596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13127.911 -13127.911 -13277.98 -13277.98 290.31792 290.31792 67897.648 67897.648 464.72093 464.72093 55000 -13125.001 -13125.001 -13274.768 -13274.768 289.73407 289.73407 68010.658 68010.658 -413.01139 -413.01139 Loop time of 38.5718 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.714 hours/ns, 25.926 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 | 38.418 | 38.418 | 38.418 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.06 Output | 3.4024e-05 | 3.4024e-05 | 3.4024e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.31 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320868 ave 320868 max 320868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320868 Ave neighs/atom = 80.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846790419328, Press = -0.0913393922209686 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13125.001 -13125.001 -13274.768 -13274.768 289.73407 289.73407 68010.658 68010.658 -413.01139 -413.01139 56000 -13130.475 -13130.475 -13279.817 -13279.817 288.91225 288.91225 67830.753 67830.753 970.26374 970.26374 Loop time of 38.5175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.699 hours/ns, 25.962 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 | 38.364 | 38.364 | 38.364 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.06 Output | 5.7147e-05 | 5.7147e-05 | 5.7147e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.32 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320504 ave 320504 max 320504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320504 Ave neighs/atom = 80.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833118425486, Press = 0.5367198359822 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13130.475 -13130.475 -13279.817 -13279.817 288.91225 288.91225 67830.753 67830.753 970.26374 970.26374 57000 -13125.245 -13125.245 -13277.226 -13277.226 294.01755 294.01755 68015.707 68015.707 -610.93525 -610.93525 Loop time of 38.5185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.962 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 | 38.365 | 38.365 | 38.365 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.06 Output | 3.3262e-05 | 3.3262e-05 | 3.3262e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320916 ave 320916 max 320916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320916 Ave neighs/atom = 80.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822310105575, Press = -0.704729111713884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13125.245 -13125.245 -13277.226 -13277.226 294.01755 294.01755 68015.707 68015.707 -610.93525 -610.93525 58000 -13123.924 -13123.924 -13276.138 -13276.138 294.46955 294.46955 67954.195 67954.195 96.830461 96.830461 Loop time of 38.58 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.717 hours/ns, 25.920 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 | 38.426 | 38.426 | 38.426 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.06 Output | 6.4521e-05 | 6.4521e-05 | 6.4521e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.31 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320554 ave 320554 max 320554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320554 Ave neighs/atom = 80.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80563999939, Press = 0.948721717504524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13123.924 -13123.924 -13276.138 -13276.138 294.46955 294.46955 67954.195 67954.195 96.830461 96.830461 59000 -13123.866 -13123.866 -13277.479 -13277.479 297.17558 297.17558 67905.762 67905.762 495.54099 495.54099 Loop time of 38.5882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.719 hours/ns, 25.915 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 | 38.434 | 38.434 | 38.434 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.06 Output | 5.5164e-05 | 5.5164e-05 | 5.5164e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.31 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320688 ave 320688 max 320688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320688 Ave neighs/atom = 80.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844277007152, Press = -0.458780311270404 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13123.866 -13123.866 -13277.479 -13277.479 297.17558 297.17558 67905.762 67905.762 495.54099 495.54099 60000 -13127.018 -13127.018 -13275.254 -13275.254 286.77204 286.77204 67997.553 67997.553 -370.41477 -370.41477 Loop time of 38.5998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.907 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 | 38.446 | 38.446 | 38.446 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.06 Output | 3.2571e-05 | 3.2571e-05 | 3.2571e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320790 ave 320790 max 320790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320790 Ave neighs/atom = 80.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850456344072, Press = 0.162982284741914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13127.018 -13127.018 -13275.254 -13275.254 286.77204 286.77204 67997.553 67997.553 -370.41477 -370.41477 61000 -13126.13 -13126.13 -13277.407 -13277.407 292.655 292.655 67911.199 67911.199 399.43786 399.43786 Loop time of 38.5456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.707 hours/ns, 25.943 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 | 38.392 | 38.392 | 38.392 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.06 Output | 5.9632e-05 | 5.9632e-05 | 5.9632e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.32 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320530 ave 320530 max 320530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320530 Ave neighs/atom = 80.1325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866430753353, Press = -0.127289664166983 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13126.13 -13126.13 -13277.407 -13277.407 292.655 292.655 67911.199 67911.199 399.43786 399.43786 62000 -13122.365 -13122.365 -13274.377 -13274.377 294.07898 294.07898 68003.11 68003.11 -312.08854 -312.08854 Loop time of 38.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.725 hours/ns, 25.901 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 | 38.455 | 38.455 | 38.455 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.06 Output | 5.7248e-05 | 5.7248e-05 | 5.7248e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.31 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320870 ave 320870 max 320870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320870 Ave neighs/atom = 80.2175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884887900672, Press = 0.0309555465318954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13122.365 -13122.365 -13274.377 -13274.377 294.07898 294.07898 68003.11 68003.11 -312.08854 -312.08854 63000 -13129.109 -13129.109 -13280.707 -13280.707 293.27756 293.27756 67806.236 67806.236 1156.9228 1156.9228 Loop time of 38.5984 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.908 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 | 38.445 | 38.445 | 38.445 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.06 Output | 3.2521e-05 | 3.2521e-05 | 3.2521e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.31 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320484 ave 320484 max 320484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320484 Ave neighs/atom = 80.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915309095363, Press = 0.547739018616108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13129.109 -13129.109 -13280.707 -13280.707 293.27756 293.27756 67806.236 67806.236 1156.9228 1156.9228 64000 -13126.247 -13126.247 -13276.923 -13276.923 291.49275 291.49275 68039.461 68039.461 -847.63557 -847.63557 Loop time of 38.6066 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.724 hours/ns, 25.902 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 | 38.453 | 38.453 | 38.453 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.06 Output | 5.8209e-05 | 5.8209e-05 | 5.8209e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.31 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321084 ave 321084 max 321084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321084 Ave neighs/atom = 80.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897833503952, Press = -0.642369759163221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13126.247 -13126.247 -13276.923 -13276.923 291.49275 291.49275 68039.461 68039.461 -847.63557 -847.63557 65000 -13129.395 -13129.395 -13279.507 -13279.507 290.40192 290.40192 67916.275 67916.275 175.15114 175.15114 Loop time of 38.5975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.908 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 | 38.444 | 38.444 | 38.444 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.06 Output | 5.1908e-05 | 5.1908e-05 | 5.1908e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320274 ave 320274 max 320274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320274 Ave neighs/atom = 80.0685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890704351078, Press = 0.513469839079359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13129.395 -13129.395 -13279.507 -13279.507 290.40192 290.40192 67916.275 67916.275 175.15114 175.15114 66000 -13124.932 -13124.932 -13276.285 -13276.285 292.80138 292.80138 67913.874 67913.874 432.07957 432.07957 Loop time of 38.5654 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.713 hours/ns, 25.930 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 | 38.412 | 38.412 | 38.412 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.06 Output | 3.3092e-05 | 3.3092e-05 | 3.3092e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.31 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320630 ave 320630 max 320630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320630 Ave neighs/atom = 80.1575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893382756977, Press = -0.351194978657479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13124.932 -13124.932 -13276.285 -13276.285 292.80138 292.80138 67913.874 67913.874 432.07957 432.07957 67000 -13130.587 -13130.587 -13279.947 -13279.947 288.9473 288.9473 67982.429 67982.429 -539.61926 -539.61926 Loop time of 38.6179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.727 hours/ns, 25.895 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 | 38.464 | 38.464 | 38.464 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.06 Output | 5.4382e-05 | 5.4382e-05 | 5.4382e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.31 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320760 ave 320760 max 320760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320760 Ave neighs/atom = 80.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892613654029, Press = 0.249212837897187 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13130.587 -13130.587 -13279.947 -13279.947 288.9473 288.9473 67982.429 67982.429 -539.61926 -539.61926 68000 -13125.92 -13125.92 -13275.585 -13275.585 289.53778 289.53778 67870.254 67870.254 946.44189 946.44189 Loop time of 38.6054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.724 hours/ns, 25.903 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 | 38.452 | 38.452 | 38.452 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.06 Output | 4.8521e-05 | 4.8521e-05 | 4.8521e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320548 ave 320548 max 320548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320548 Ave neighs/atom = 80.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894704407549, Press = 0.00765828556333587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13125.92 -13125.92 -13275.585 -13275.585 289.53778 289.53778 67870.254 67870.254 946.44189 946.44189 69000 -13123.167 -13123.167 -13275.38 -13275.38 294.46733 294.46733 68066.796 68066.796 -961.90998 -961.90998 Loop time of 38.5782 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.716 hours/ns, 25.921 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 | 38.425 | 38.425 | 38.425 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.06 Output | 3.3132e-05 | 3.3132e-05 | 3.3132e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.32 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320916 ave 320916 max 320916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320916 Ave neighs/atom = 80.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895493338362, Press = -0.0711448342920749 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13123.167 -13123.167 -13275.38 -13275.38 294.46733 294.46733 68066.796 68066.796 -961.90998 -961.90998 70000 -13129.254 -13129.254 -13280.954 -13280.954 293.47358 293.47358 67853.081 67853.081 671.94315 671.94315 Loop time of 38.584 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.917 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 | 38.43 | 38.43 | 38.43 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.06 Output | 5.7928e-05 | 5.7928e-05 | 5.7928e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320422 ave 320422 max 320422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320422 Ave neighs/atom = 80.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900578582158, Press = 0.407824237594999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13129.254 -13129.254 -13280.954 -13280.954 293.47358 293.47358 67853.081 67853.081 671.94315 671.94315 71000 -13125.555 -13125.555 -13278.438 -13278.438 295.76269 295.76269 67986.943 67986.943 -363.49746 -363.49746 Loop time of 38.6169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.727 hours/ns, 25.895 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 | 38.463 | 38.463 | 38.463 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.06 Output | 3.9193e-05 | 3.9193e-05 | 3.9193e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.31 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320696 ave 320696 max 320696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320696 Ave neighs/atom = 80.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913862364609, Press = -0.32180140018005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13125.555 -13125.555 -13278.438 -13278.438 295.76269 295.76269 67986.943 67986.943 -363.49746 -363.49746 72000 -13123.123 -13123.123 -13273.404 -13273.404 290.72768 290.72768 67968.071 67968.071 148.53952 148.53952 Loop time of 38.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.712 hours/ns, 25.932 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 | 38.408 | 38.408 | 38.408 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.06 Output | 5.4612e-05 | 5.4612e-05 | 5.4612e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320532 ave 320532 max 320532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320532 Ave neighs/atom = 80.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921815142277, Press = 0.14458418807574 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, nn off, cut 7 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13146.079 -13146.079 -13285.914 -13285.914 270.51931 270.51931 67856.657 67856.657 68.182645 68.182645 73000 -13150.793 -13150.793 -13292.223 -13292.223 273.60508 273.60508 67819.133 67819.133 -127.73934 -127.73934 Loop time of 38.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.669 hours/ns, 26.037 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 | 38.253 | 38.253 | 38.253 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.06 Output | 5.6355e-05 | 5.6355e-05 | 5.6355e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320722 ave 320722 max 320722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320722 Ave neighs/atom = 80.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.736882001149, Press = 0.166350427460554 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13150.793 -13150.793 -13292.223 -13292.223 273.60508 273.60508 67819.133 67819.133 -127.73934 -127.73934 74000 -13149.202 -13149.202 -13288.153 -13288.153 268.80989 268.80989 67814.93 67814.93 231.00207 231.00207 Loop time of 38.4965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.693 hours/ns, 25.976 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 | 38.343 | 38.343 | 38.343 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.06 Output | 3.1059e-05 | 3.1059e-05 | 3.1059e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.31 Other | | 0.01058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320756 ave 320756 max 320756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320756 Ave neighs/atom = 80.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.755852816912, Press = 0.0209942964470655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13149.202 -13149.202 -13288.153 -13288.153 268.80989 268.80989 67814.93 67814.93 231.00207 231.00207 75000 -13143.368 -13143.368 -13286.763 -13286.763 277.40834 277.40834 67842.357 67842.357 150.38722 150.38722 Loop time of 38.4415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.678 hours/ns, 26.014 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 | 38.288 | 38.288 | 38.288 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.06 Output | 5.9822e-05 | 5.9822e-05 | 5.9822e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320660 ave 320660 max 320660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320660 Ave neighs/atom = 80.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.776814782038, Press = -0.0115631652497585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13143.368 -13143.368 -13286.763 -13286.763 277.40834 277.40834 67842.357 67842.357 150.38722 150.38722 76000 -13150.623 -13150.623 -13289.373 -13289.373 268.42161 268.42161 67933.702 67933.702 -1065.7471 -1065.7471 Loop time of 38.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.974 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 | 38.347 | 38.347 | 38.347 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.06 Output | 4.5195e-05 | 4.5195e-05 | 4.5195e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.31 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320738 ave 320738 max 320738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320738 Ave neighs/atom = 80.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793934150469, Press = -0.295084931649412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13150.623 -13150.623 -13289.373 -13289.373 268.42161 268.42161 67933.702 67933.702 -1065.7471 -1065.7471 77000 -13144.934 -13144.934 -13287.863 -13287.863 276.50654 276.50654 67921.455 67921.455 -720.39745 -720.39745 Loop time of 38.4725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.687 hours/ns, 25.993 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 | 38.319 | 38.319 | 38.319 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.06 Output | 3.1309e-05 | 3.1309e-05 | 3.1309e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.32 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320258 ave 320258 max 320258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320258 Ave neighs/atom = 80.0645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80475914544, Press = 0.530845168681635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13144.934 -13144.934 -13287.863 -13287.863 276.50654 276.50654 67921.455 67921.455 -720.39745 -720.39745 78000 -13148.704 -13148.704 -13291.239 -13291.239 275.74473 275.74473 67768.699 67768.699 479.28061 479.28061 Loop time of 38.4331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.676 hours/ns, 26.019 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 | 38.28 | 38.28 | 38.28 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.06 Output | 5.8039e-05 | 5.8039e-05 | 5.8039e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.32 Other | | 0.01058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320674 ave 320674 max 320674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320674 Ave neighs/atom = 80.1685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80029006391, Press = 0.264234281096923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13148.704 -13148.704 -13291.239 -13291.239 275.74473 275.74473 67768.699 67768.699 479.28061 479.28061 79000 -13146.487 -13146.487 -13287.385 -13287.385 272.57563 272.57563 67821.214 67821.214 332.95665 332.95665 Loop time of 38.5062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 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 | 38.353 | 38.353 | 38.353 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.06 Output | 3.1269e-05 | 3.1269e-05 | 3.1269e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320938 ave 320938 max 320938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320938 Ave neighs/atom = 80.2345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795623971865, Press = -0.0870232820351969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13146.487 -13146.487 -13287.385 -13287.385 272.57563 272.57563 67821.214 67821.214 332.95665 332.95665 80000 -13157.342 -13157.342 -13293.599 -13293.599 263.59805 263.59805 67763.716 67763.716 240.05086 240.05086 Loop time of 38.5227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 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 | 38.369 | 38.369 | 38.369 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.06 Output | 5.6266e-05 | 5.6266e-05 | 5.6266e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.31 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320870 ave 320870 max 320870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320870 Ave neighs/atom = 80.2175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77950306614, Press = -0.109327539335751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13157.342 -13157.342 -13293.599 -13293.599 263.59805 263.59805 67763.716 67763.716 240.05086 240.05086 81000 -13147.453 -13147.453 -13289.3 -13289.3 274.41347 274.41347 67865.48 67865.48 -311.19978 -311.19978 Loop time of 38.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.713 hours/ns, 25.930 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 | 38.412 | 38.412 | 38.412 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021576 | 0.021576 | 0.021576 | 0.0 | 0.06 Output | 5.6596e-05 | 5.6596e-05 | 5.6596e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321008 ave 321008 max 321008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321008 Ave neighs/atom = 80.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769606603034, Press = 0.00207120615411628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13147.453 -13147.453 -13289.3 -13289.3 274.41347 274.41347 67865.48 67865.48 -311.19978 -311.19978 82000 -13154.156 -13154.156 -13292.445 -13292.445 267.53025 267.53025 67795.247 67795.247 77.716287 77.716287 Loop time of 38.517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.699 hours/ns, 25.963 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 | 38.364 | 38.364 | 38.364 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 0.06 Output | 3.0177e-05 | 3.0177e-05 | 3.0177e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754459782778, Press = 0.278919247808543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13154.156 -13154.156 -13292.445 -13292.445 267.53025 267.53025 67795.247 67795.247 77.716287 77.716287 83000 -13144.99 -13144.99 -13287.822 -13287.822 276.31714 276.31714 67790.94 67790.94 576.64981 576.64981 Loop time of 38.5401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.947 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 | 38.387 | 38.387 | 38.387 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.06 Output | 5.7308e-05 | 5.7308e-05 | 5.7308e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.31 Other | | 0.01058 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320750 ave 320750 max 320750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320750 Ave neighs/atom = 80.1875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.751392434814, Press = -0.0151092707366634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13144.99 -13144.99 -13287.822 -13287.822 276.31714 276.31714 67790.94 67790.94 576.64981 576.64981 84000 -13151.256 -13151.256 -13289.632 -13289.632 267.69665 267.69665 67847.22 67847.22 -169.92749 -169.92749 Loop time of 38.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.961 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 | 38.366 | 38.366 | 38.366 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.06 Output | 5.7337e-05 | 5.7337e-05 | 5.7337e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320954 ave 320954 max 320954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320954 Ave neighs/atom = 80.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749892981406, Press = -0.506380741163145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13151.256 -13151.256 -13289.632 -13289.632 267.69665 267.69665 67847.22 67847.22 -169.92749 -169.92749 85000 -13144.285 -13144.285 -13284.384 -13284.384 271.03094 271.03094 68002.183 68002.183 -1260.0794 -1260.0794 Loop time of 38.4499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.681 hours/ns, 26.008 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 | 38.296 | 38.296 | 38.296 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.06 Output | 3.0617e-05 | 3.0617e-05 | 3.0617e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320666 ave 320666 max 320666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320666 Ave neighs/atom = 80.1665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.756447828355, Press = 0.136481322401491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13144.285 -13144.285 -13284.384 -13284.384 271.03094 271.03094 68002.183 68002.183 -1260.0794 -1260.0794 86000 -13147.855 -13147.855 -13290.404 -13290.404 275.76949 275.76949 67821.66 67821.66 83.849297 83.849297 Loop time of 38.4322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.676 hours/ns, 26.020 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 | 38.279 | 38.279 | 38.279 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.06 Output | 5.6957e-05 | 5.6957e-05 | 5.6957e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.32 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320316 ave 320316 max 320316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320316 Ave neighs/atom = 80.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783491487748, Press = 0.325878093221572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13147.855 -13147.855 -13290.404 -13290.404 275.76949 275.76949 67821.66 67821.66 83.849297 83.849297 87000 -13147.36 -13147.36 -13289.117 -13289.117 274.23793 274.23793 67827.249 67827.249 153.47157 153.47157 Loop time of 38.4428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.679 hours/ns, 26.013 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 | 38.289 | 38.289 | 38.289 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.06 Output | 5.5915e-05 | 5.5915e-05 | 5.5915e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320710 ave 320710 max 320710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320710 Ave neighs/atom = 80.1775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786018690989, Press = -0.0196654639787335 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13147.36 -13147.36 -13289.117 -13289.117 274.23793 274.23793 67827.249 67827.249 153.47157 153.47157 88000 -13147.017 -13147.017 -13288.328 -13288.328 273.3768 273.3768 67858.262 67858.262 -117.91628 -117.91628 Loop time of 38.436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.677 hours/ns, 26.017 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 | 38.283 | 38.283 | 38.283 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.06 Output | 3.0647e-05 | 3.0647e-05 | 3.0647e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.32 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320904 ave 320904 max 320904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320904 Ave neighs/atom = 80.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.792875296766, Press = -0.00012358010331611 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13147.017 -13147.017 -13288.328 -13288.328 273.3768 273.3768 67858.262 67858.262 -117.91628 -117.91628 89000 -13147.36 -13147.36 -13289.521 -13289.521 275.02083 275.02083 67829.791 67829.791 16.370926 16.370926 Loop time of 38.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.654 hours/ns, 26.072 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 | 38.202 | 38.202 | 38.202 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.06 Output | 5.5895e-05 | 5.5895e-05 | 5.5895e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320828 ave 320828 max 320828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320828 Ave neighs/atom = 80.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.796428665545, Press = 0.165076442095843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13147.36 -13147.36 -13289.521 -13289.521 275.02083 275.02083 67829.791 67829.791 16.370926 16.370926 90000 -13147.257 -13147.257 -13288.853 -13288.853 273.92734 273.92734 67766.42 67766.42 778.72258 778.72258 Loop time of 38.4694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.686 hours/ns, 25.995 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 | 38.316 | 38.316 | 38.316 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.06 Output | 9.4647e-05 | 9.4647e-05 | 9.4647e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.32 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320722 ave 320722 max 320722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320722 Ave neighs/atom = 80.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808698468998, Press = -0.1324366575086 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13147.257 -13147.257 -13288.853 -13288.853 273.92734 273.92734 67766.42 67766.42 778.72258 778.72258 91000 -13147.06 -13147.06 -13288.352 -13288.352 273.33803 273.33803 67879.498 67879.498 -353.05211 -353.05211 Loop time of 38.4008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.667 hours/ns, 26.041 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 | 38.248 | 38.248 | 38.248 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.06 Output | 3.0738e-05 | 3.0738e-05 | 3.0738e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321068 ave 321068 max 321068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321068 Ave neighs/atom = 80.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809938232106, Press = -0.322731620806428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13147.06 -13147.06 -13288.352 -13288.352 273.33803 273.33803 67879.498 67879.498 -353.05211 -353.05211 92000 -13146.599 -13146.599 -13288.305 -13288.305 274.13946 274.13946 67940.695 67940.695 -946.58438 -946.58438 Loop time of 38.505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.971 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 | 38.351 | 38.351 | 38.351 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.06 Output | 5.9402e-05 | 5.9402e-05 | 5.9402e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.827264235429, Press = 0.0634814260947226 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13146.599 -13146.599 -13288.305 -13288.305 274.13946 274.13946 67940.695 67940.695 -946.58438 -946.58438 93000 -13147.19 -13147.19 -13288.136 -13288.136 272.66914 272.66914 67793.665 67793.665 537.37379 537.37379 Loop time of 38.4944 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.693 hours/ns, 25.978 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 | 38.341 | 38.341 | 38.341 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.06 Output | 3.4685e-05 | 3.4685e-05 | 3.4685e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.32 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320306 ave 320306 max 320306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320306 Ave neighs/atom = 80.0765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840214551944, Press = 0.383839778044154 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13147.19 -13147.19 -13288.136 -13288.136 272.66914 272.66914 67793.665 67793.665 537.37379 537.37379 94000 -13148.734 -13148.734 -13289.403 -13289.403 272.13426 272.13426 67804.179 67804.179 287.65867 287.65867 Loop time of 38.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.681 hours/ns, 26.008 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 | 38.297 | 38.297 | 38.297 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.06 Output | 5.7818e-05 | 5.7818e-05 | 5.7818e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.32 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320798 ave 320798 max 320798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320798 Ave neighs/atom = 80.1995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863447281231, Press = -0.0805758766323905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13148.734 -13148.734 -13289.403 -13289.403 272.13426 272.13426 67804.179 67804.179 287.65867 287.65867 95000 -13144.418 -13144.418 -13285.992 -13285.992 273.88433 273.88433 67865.026 67865.026 -20.843826 -20.843826 Loop time of 38.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.960 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 | 38.367 | 38.367 | 38.367 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.06 Output | 5.8279e-05 | 5.8279e-05 | 5.8279e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321000 ave 321000 max 321000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321000 Ave neighs/atom = 80.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876765422946, Press = -0.0508601801486538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13144.418 -13144.418 -13285.992 -13285.992 273.88433 273.88433 67865.026 67865.026 -20.843826 -20.843826 96000 -13150.254 -13150.254 -13288.933 -13288.933 268.28521 268.28521 67861.298 67861.298 -307.49036 -307.49036 Loop time of 38.4338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.676 hours/ns, 26.019 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 | 38.28 | 38.28 | 38.28 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 0.06 Output | 3.0858e-05 | 3.0858e-05 | 3.0858e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.32 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320758 ave 320758 max 320758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320758 Ave neighs/atom = 80.1895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880216690369, Press = 0.113898165193265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13150.254 -13150.254 -13288.933 -13288.933 268.28521 268.28521 67861.298 67861.298 -307.49036 -307.49036 97000 -13146.402 -13146.402 -13291.211 -13291.211 280.14225 280.14225 67784.18 67784.18 380.65254 380.65254 Loop time of 38.4834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.690 hours/ns, 25.985 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 | 38.33 | 38.33 | 38.33 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.06 Output | 5.824e-05 | 5.824e-05 | 5.824e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320784 ave 320784 max 320784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320784 Ave neighs/atom = 80.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87502682311, Press = 0.207054367786079 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13146.402 -13146.402 -13291.211 -13291.211 280.14225 280.14225 67784.18 67784.18 380.65254 380.65254 98000 -13149.576 -13149.576 -13288.937 -13288.937 269.60167 269.60167 67745.958 67745.958 926.5291 926.5291 Loop time of 38.4315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.675 hours/ns, 26.020 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 | 38.278 | 38.278 | 38.278 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.06 Output | 5.7368e-05 | 5.7368e-05 | 5.7368e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.32 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320864 ave 320864 max 320864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320864 Ave neighs/atom = 80.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881849530059, Press = -0.140857575129816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13149.576 -13149.576 -13288.937 -13288.937 269.60167 269.60167 67745.958 67745.958 926.5291 926.5291 99000 -13144.017 -13144.017 -13288.915 -13288.915 280.31613 280.31613 67891.636 67891.636 -504.03295 -504.03295 Loop time of 38.4947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.693 hours/ns, 25.978 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 | 38.341 | 38.341 | 38.341 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.06 Output | 3.0848e-05 | 3.0848e-05 | 3.0848e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321148 ave 321148 max 321148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321148 Ave neighs/atom = 80.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886339295951, Press = -0.382002333683671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13144.017 -13144.017 -13288.915 -13288.915 280.31613 280.31613 67891.636 67891.636 -504.03295 -504.03295 100000 -13152.47 -13152.47 -13290.445 -13290.445 266.92228 266.92228 67891.903 67891.903 -711.21351 -711.21351 Loop time of 38.4473 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.680 hours/ns, 26.010 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 | 38.294 | 38.294 | 38.294 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.06 Output | 5.9511e-05 | 5.9511e-05 | 5.9511e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320490 ave 320490 max 320490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320490 Ave neighs/atom = 80.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887389310365, Press = -0.00722892549595998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13152.47 -13152.47 -13290.445 -13290.445 266.92228 266.92228 67891.903 67891.903 -711.21351 -711.21351 101000 -13146.274 -13146.274 -13287.376 -13287.376 272.97088 272.97088 67811.803 67811.803 401.94078 401.94078 Loop time of 38.5201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.960 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 | 38.367 | 38.367 | 38.367 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.06 Output | 5.1216e-05 | 5.1216e-05 | 5.1216e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320462 ave 320462 max 320462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320462 Ave neighs/atom = 80.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873924844219, Press = 0.166491197371333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13146.274 -13146.274 -13287.376 -13287.376 272.97088 272.97088 67811.803 67811.803 401.94078 401.94078 102000 -13149.084 -13149.084 -13289.69 -13289.69 272.01203 272.01203 67781.96 67781.96 469.63573 469.63573 Loop time of 38.5494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.708 hours/ns, 25.941 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 | 38.396 | 38.396 | 38.396 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.06 Output | 3.1449e-05 | 3.1449e-05 | 3.1449e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320916 ave 320916 max 320916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320916 Ave neighs/atom = 80.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869129877638, Press = -0.138815541017676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13149.084 -13149.084 -13289.69 -13289.69 272.01203 272.01203 67781.96 67781.96 469.63573 469.63573 103000 -13145.043 -13145.043 -13287.616 -13287.616 275.81663 275.81663 67860.891 67860.891 -103.67406 -103.67406 Loop time of 38.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 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 | 38.353 | 38.353 | 38.353 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.06 Output | 5.6606e-05 | 5.6606e-05 | 5.6606e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.31 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320820 ave 320820 max 320820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320820 Ave neighs/atom = 80.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87317673596, Press = -0.111252465392469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13145.043 -13145.043 -13287.616 -13287.616 275.81663 275.81663 67860.891 67860.891 -103.67406 -103.67406 104000 -13148.752 -13148.752 -13290.543 -13290.543 274.30494 274.30494 67829.161 67829.161 -75.309922 -75.309922 Loop time of 38.493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.979 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 | 38.34 | 38.34 | 38.34 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.06 Output | 3.0958e-05 | 3.0958e-05 | 3.0958e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320790 ave 320790 max 320790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320790 Ave neighs/atom = 80.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886430163105, Press = -0.0913115315092401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13148.752 -13148.752 -13290.543 -13290.543 274.30494 274.30494 67829.161 67829.161 -75.309922 -75.309922 105000 -13143.792 -13143.792 -13287.302 -13287.302 277.63055 277.63055 67913.894 67913.894 -606.67406 -606.67406 Loop time of 38.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.682 hours/ns, 26.005 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 | 38.3 | 38.3 | 38.3 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.06 Output | 4.3251e-05 | 4.3251e-05 | 4.3251e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.31 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320858 ave 320858 max 320858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320858 Ave neighs/atom = 80.2145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903148384762, Press = -0.275050632254795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13143.792 -13143.792 -13287.302 -13287.302 277.63055 277.63055 67913.894 67913.894 -606.67406 -606.67406 106000 -13148.698 -13148.698 -13288.437 -13288.437 270.33458 270.33458 67910.036 67910.036 -746.85817 -746.85817 Loop time of 38.5385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.705 hours/ns, 25.948 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 | 38.385 | 38.385 | 38.385 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.06 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320524 ave 320524 max 320524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320524 Ave neighs/atom = 80.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90751028845, Press = 0.209304509910429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13148.698 -13148.698 -13288.437 -13288.437 270.33458 270.33458 67910.036 67910.036 -746.85817 -746.85817 107000 -13152.916 -13152.916 -13291.504 -13291.504 268.10781 268.10781 67747.829 67747.829 635.31382 635.31382 Loop time of 38.5229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 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 | 38.37 | 38.37 | 38.37 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.06 Output | 3.0157e-05 | 3.0157e-05 | 3.0157e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.31 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320508 ave 320508 max 320508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320508 Ave neighs/atom = 80.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905696312633, Press = 0.187220371077844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13152.916 -13152.916 -13291.504 -13291.504 268.10781 268.10781 67747.829 67747.829 635.31382 635.31382 108000 -13147.38 -13147.38 -13288.633 -13288.633 273.26347 273.26347 67806.654 67806.654 352.24834 352.24834 Loop time of 38.5638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.712 hours/ns, 25.931 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 | 38.41 | 38.41 | 38.41 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 0.06 Output | 4.0225e-05 | 4.0225e-05 | 4.0225e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321022 ave 321022 max 321022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321022 Ave neighs/atom = 80.2555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891362570834, Press = -0.149145495998892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13147.38 -13147.38 -13288.633 -13288.633 273.26347 273.26347 67806.654 67806.654 352.24834 352.24834 109000 -13152.799 -13152.799 -13290.784 -13290.784 266.94145 266.94145 67849.078 67849.078 -318.71115 -318.71115 Loop time of 38.5066 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 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 | 38.353 | 38.353 | 38.353 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.06 Output | 4.2359e-05 | 4.2359e-05 | 4.2359e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.31 Other | | 0.01056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320848 ave 320848 max 320848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320848 Ave neighs/atom = 80.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884578699069, Press = -0.164996984403093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13152.799 -13152.799 -13290.784 -13290.784 266.94145 266.94145 67849.078 67849.078 -318.71115 -318.71115 110000 -13146.695 -13146.695 -13290.921 -13290.921 279.01611 279.01611 67824.887 67824.887 -22.509612 -22.509612 Loop time of 38.4733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.687 hours/ns, 25.992 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 | 38.32 | 38.32 | 38.32 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.06 Output | 3.2291e-05 | 3.2291e-05 | 3.2291e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.1595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887318776955, Press = 0.172230310440709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13146.695 -13146.695 -13290.921 -13290.921 279.01611 279.01611 67824.887 67824.887 -22.509612 -22.509612 111000 -13150.188 -13150.188 -13290.241 -13290.241 270.94268 270.94268 67707.277 67707.277 1161.6789 1161.6789 Loop time of 38.5154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.699 hours/ns, 25.964 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 | 38.362 | 38.362 | 38.362 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.06 Output | 4.0215e-05 | 4.0215e-05 | 4.0215e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320800 ave 320800 max 320800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320800 Ave neighs/atom = 80.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894282935245, Press = -0.0687824103985703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13150.188 -13150.188 -13290.241 -13290.241 270.94268 270.94268 67707.277 67707.277 1161.6789 1161.6789 112000 -13144.644 -13144.644 -13287.944 -13287.944 277.22411 277.22411 67867.077 67867.077 -221.08727 -221.08727 Loop time of 38.4331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.676 hours/ns, 26.019 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 | 38.28 | 38.28 | 38.28 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.06 Output | 3.9524e-05 | 3.9524e-05 | 3.9524e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321046 ave 321046 max 321046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321046 Ave neighs/atom = 80.2615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909761472617, Press = -0.374702378647046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13144.644 -13144.644 -13287.944 -13287.944 277.22411 277.22411 67867.077 67867.077 -221.08727 -221.08727 113000 -13150.892 -13150.892 -13289.982 -13289.982 269.07894 269.07894 67924.68 67924.68 -1031.0806 -1031.0806 Loop time of 38.4627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.684 hours/ns, 25.999 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 | 38.309 | 38.309 | 38.309 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.06 Output | 3.0017e-05 | 3.0017e-05 | 3.0017e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922254245012, Press = -0.0414888784758026 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13150.892 -13150.892 -13289.982 -13289.982 269.07894 269.07894 67924.68 67924.68 -1031.0806 -1031.0806 114000 -13143.679 -13143.679 -13285.353 -13285.353 274.07743 274.07743 67864.021 67864.021 -20.163307 -20.163307 Loop time of 38.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.688 hours/ns, 25.991 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 | 38.322 | 38.322 | 38.322 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.06 Output | 4.0516e-05 | 4.0516e-05 | 4.0516e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320350 ave 320350 max 320350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320350 Ave neighs/atom = 80.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.938179472209, Press = 0.0735692625471902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13143.679 -13143.679 -13285.353 -13285.353 274.07743 274.07743 67864.021 67864.021 -20.163307 -20.163307 115000 -13149.233 -13149.233 -13291.214 -13291.214 274.67159 274.67159 67781.414 67781.414 346.83587 346.83587 Loop time of 38.5351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.704 hours/ns, 25.950 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 | 38.382 | 38.382 | 38.382 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.06 Output | 3.9725e-05 | 3.9725e-05 | 3.9725e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320672 ave 320672 max 320672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320672 Ave neighs/atom = 80.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945900579151, Press = 0.000545424572786177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13149.233 -13149.233 -13291.214 -13291.214 274.67159 274.67159 67781.414 67781.414 346.83587 346.83587 116000 -13148.262 -13148.262 -13287.587 -13287.587 269.53421 269.53421 67865.27 67865.27 -223.5184 -223.5184 Loop time of 38.4398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.678 hours/ns, 26.015 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 | 38.287 | 38.287 | 38.287 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.06 Output | 2.9816e-05 | 2.9816e-05 | 2.9816e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.32 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321006 ave 321006 max 321006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321006 Ave neighs/atom = 80.2515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962889261214, Press = -0.229065316174772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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 : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13148.262 -13148.262 -13287.587 -13287.587 269.53421 269.53421 67865.27 67865.27 -223.5184 -223.5184 117000 -13144.029 -13144.029 -13284.696 -13284.696 272.12981 272.12981 67939.338 67939.338 -681.62942 -681.62942 Loop time of 38.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.686 hours/ns, 25.995 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 | 38.315 | 38.315 | 38.315 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.06 Output | 4.0365e-05 | 4.0365e-05 | 4.0365e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.32 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320614 ave 320614 max 320614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320614 Ave neighs/atom = 80.1535 Neighbor list builds = 0 Dangerous builds = 0 67833.9632887578 LAMMPS calculation completed