LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5200001 3.5200001 3.5200001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200001 35.200001 35.200001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200001 35.200001 35.200001) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2103374329 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_776437554506_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.21 43614.21 4217.4234 4217.4234 1000 -17438.707 -17438.707 -17623.867 -17623.867 358.20466 358.20466 44242.334 44242.334 -2869.5179 -2869.5179 Loop time of 5.35554 on 1 procs for 1000 steps with 4000 atoms Performance: 16.133 ns/day, 1.488 hours/ns, 186.723 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 | 5.2053 | 5.2053 | 5.2053 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.41 Output | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 0.00 Modify | 0.11793 | 0.11793 | 0.11793 | 0.0 | 2.20 Other | | 0.01045 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17438.707 -17438.707 -17623.867 -17623.867 358.20466 358.20466 44242.334 44242.334 -2869.5179 -2869.5179 2000 -17454.608 -17454.608 -17623.773 -17623.773 327.2607 327.2607 44144.985 44144.985 533.04103 533.04103 Loop time of 8.49336 on 1 procs for 1000 steps with 4000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.739 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3437 | 8.3437 | 8.3437 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.26 Output | 5.7648e-05 | 5.7648e-05 | 5.7648e-05 | 0.0 | 0.00 Modify | 0.11761 | 0.11761 | 0.11761 | 0.0 | 1.38 Other | | 0.01027 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534738.0 ave 534738 max 534738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534738 Ave neighs/atom = 133.68450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.608 -17454.608 -17623.773 -17623.773 327.2607 327.2607 44144.985 44144.985 533.04103 533.04103 3000 -17447.239 -17447.239 -17620.857 -17620.857 335.87534 335.87534 44190.84 44190.84 -784.82424 -784.82424 Loop time of 8.47477 on 1 procs for 1000 steps with 4000 atoms Performance: 10.195 ns/day, 2.354 hours/ns, 117.997 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 | 8.3255 | 8.3255 | 8.3255 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.25 Output | 5.7267e-05 | 5.7267e-05 | 5.7267e-05 | 0.0 | 0.00 Modify | 0.11736 | 0.11736 | 0.11736 | 0.0 | 1.38 Other | | 0.01032 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535074.0 ave 535074 max 535074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535074 Ave neighs/atom = 133.76850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17447.239 -17447.239 -17620.857 -17620.857 335.87534 335.87534 44190.84 44190.84 -784.82424 -784.82424 4000 -17449.256 -17449.256 -17624.221 -17624.221 338.48079 338.48079 44161.616 44161.616 3.7028778 3.7028778 Loop time of 8.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 10.182 ns/day, 2.357 hours/ns, 117.851 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 | 8.3359 | 8.3359 | 8.3359 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.25 Output | 4.2229e-05 | 4.2229e-05 | 4.2229e-05 | 0.0 | 0.00 Modify | 0.11745 | 0.11745 | 0.11745 | 0.0 | 1.38 Other | | 0.01028 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534786.0 ave 534786 max 534786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534786 Ave neighs/atom = 133.69650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17449.256 -17449.256 -17624.221 -17624.221 338.48079 338.48079 44161.616 44161.616 3.7028778 3.7028778 5000 -17451.389 -17451.389 -17622.258 -17622.258 330.55763 330.55763 44143.658 44143.658 795.3398 795.3398 Loop time of 8.48495 on 1 procs for 1000 steps with 4000 atoms Performance: 10.183 ns/day, 2.357 hours/ns, 117.856 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 | 8.3353 | 8.3353 | 8.3353 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.25 Output | 4.0546e-05 | 4.0546e-05 | 4.0546e-05 | 0.0 | 0.00 Modify | 0.11778 | 0.11778 | 0.11778 | 0.0 | 1.39 Other | | 0.0103 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534936.0 ave 534936 max 534936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534936 Ave neighs/atom = 133.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.065656464634, Press = -645.629035285795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17451.389 -17451.389 -17622.258 -17622.258 330.55763 330.55763 44143.658 44143.658 795.3398 795.3398 6000 -17447.84 -17447.84 -17622.54 -17622.54 337.97026 337.97026 44205.668 44205.668 -1593.8141 -1593.8141 Loop time of 8.47376 on 1 procs for 1000 steps with 4000 atoms Performance: 10.196 ns/day, 2.354 hours/ns, 118.011 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 | 8.321 | 8.321 | 8.321 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.25 Output | 3.162e-05 | 3.162e-05 | 3.162e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 1.43 Other | | 0.0103 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534978.0 ave 534978 max 534978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534978 Ave neighs/atom = 133.74450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684591050421, Press = 0.344053273092093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17447.84 -17447.84 -17622.54 -17622.54 337.97026 337.97026 44205.668 44205.668 -1593.8141 -1593.8141 7000 -17451.461 -17451.461 -17624.043 -17624.043 333.87265 333.87265 44088.904 44088.904 2820.961 2820.961 Loop time of 8.49923 on 1 procs for 1000 steps with 4000 atoms Performance: 10.166 ns/day, 2.361 hours/ns, 117.658 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 | 8.3464 | 8.3464 | 8.3464 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.26 Output | 3.2712e-05 | 3.2712e-05 | 3.2712e-05 | 0.0 | 0.00 Modify | 0.12076 | 0.12076 | 0.12076 | 0.0 | 1.42 Other | | 0.01031 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534880.0 ave 534880 max 534880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534880 Ave neighs/atom = 133.72000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.02534755573, Press = -23.7381298992103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17451.461 -17451.461 -17624.043 -17624.043 333.87265 333.87265 44088.904 44088.904 2820.961 2820.961 8000 -17446.958 -17446.958 -17622.527 -17622.527 339.65056 339.65056 44227.701 44227.701 -2407.9494 -2407.9494 Loop time of 8.48713 on 1 procs for 1000 steps with 4000 atoms Performance: 10.180 ns/day, 2.358 hours/ns, 117.825 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 | 8.3343 | 8.3343 | 8.3343 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.26 Output | 3.3633e-05 | 3.3633e-05 | 3.3633e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 1.42 Other | | 0.01035 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535090.0 ave 535090 max 535090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535090 Ave neighs/atom = 133.77250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9763211328, Press = -13.8766895713374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17446.958 -17446.958 -17622.527 -17622.527 339.65056 339.65056 44227.701 44227.701 -2407.9494 -2407.9494 9000 -17451.802 -17451.802 -17622.529 -17622.529 330.28352 330.28352 44136.263 44136.263 1046.9391 1046.9391 Loop time of 8.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 10.272 ns/day, 2.336 hours/ns, 118.888 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 | 8.2584 | 8.2584 | 8.2584 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.26 Output | 3.1499e-05 | 3.1499e-05 | 3.1499e-05 | 0.0 | 0.00 Modify | 0.12084 | 0.12084 | 0.12084 | 0.0 | 1.44 Other | | 0.01034 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534792.0 ave 534792 max 534792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534792 Ave neighs/atom = 133.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014089506739, Press = 0.349107336680648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17451.802 -17451.802 -17622.529 -17622.529 330.28352 330.28352 44136.263 44136.263 1046.9391 1046.9391 10000 -17447.927 -17447.927 -17619.822 -17619.822 332.54238 332.54238 44180.514 44180.514 -368.83498 -368.83498 Loop time of 8.44549 on 1 procs for 1000 steps with 4000 atoms Performance: 10.230 ns/day, 2.346 hours/ns, 118.406 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 | 8.2925 | 8.2925 | 8.2925 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.26 Output | 3.2801e-05 | 3.2801e-05 | 3.2801e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 1.43 Other | | 0.01036 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534868.0 ave 534868 max 534868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534868 Ave neighs/atom = 133.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.190044435082, Press = -11.9506049230757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17447.927 -17447.927 -17619.822 -17619.822 332.54238 332.54238 44180.514 44180.514 -368.83498 -368.83498 11000 -17452.102 -17452.102 -17624.106 -17624.106 332.75391 332.75391 44155.814 44155.814 137.29569 137.29569 Loop time of 8.46188 on 1 procs for 1000 steps with 4000 atoms Performance: 10.210 ns/day, 2.351 hours/ns, 118.177 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 | 8.3089 | 8.3089 | 8.3089 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.6 Output | 3.3152e-05 | 3.3152e-05 | 3.3152e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 1.43 Other | | 0.0105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535176.0 ave 535176 max 535176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535176 Ave neighs/atom = 133.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.617553268316, Press = 1.86839441069035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17472.404 -17472.404 -17635.31 -17635.31 315.15312 315.15312 44161.871 44161.871 -1361.389 -1361.389 12000 -17471.242 -17471.242 -17632.773 -17632.773 312.49162 312.49162 44071.982 44071.982 2273.7257 2273.7257 Loop time of 8.46834 on 1 procs for 1000 steps with 4000 atoms Performance: 10.203 ns/day, 2.352 hours/ns, 118.087 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 | 8.3151 | 8.3151 | 8.3151 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.26 Output | 4.5235e-05 | 4.5235e-05 | 4.5235e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 1.43 Other | | 0.01052 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535294.0 ave 535294 max 535294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535294 Ave neighs/atom = 133.82350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743419652076, Press = 13.2096836581709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17471.242 -17471.242 -17632.773 -17632.773 312.49162 312.49162 44071.982 44071.982 2273.7257 2273.7257 13000 -17471.287 -17471.287 -17634.217 -17634.217 315.20024 315.20024 44081.18 44081.18 1864.0832 1864.0832 Loop time of 8.44972 on 1 procs for 1000 steps with 4000 atoms Performance: 10.225 ns/day, 2.347 hours/ns, 118.347 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 | 8.2964 | 8.2964 | 8.2964 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.26 Output | 3.3062e-05 | 3.3062e-05 | 3.3062e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 1.43 Other | | 0.01053 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535242.0 ave 535242 max 535242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535242 Ave neighs/atom = 133.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.661332074717, Press = -4.27045683239436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17471.287 -17471.287 -17634.217 -17634.217 315.20024 315.20024 44081.18 44081.18 1864.0832 1864.0832 14000 -17468.098 -17468.098 -17631.855 -17631.855 316.79882 316.79882 44167.279 44167.279 -1284.21 -1284.21 Loop time of 8.4074 on 1 procs for 1000 steps with 4000 atoms Performance: 10.277 ns/day, 2.335 hours/ns, 118.943 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 | 8.2541 | 8.2541 | 8.2541 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.26 Output | 3.3724e-05 | 3.3724e-05 | 3.3724e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 1.44 Other | | 0.01051 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535230.0 ave 535230 max 535230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535230 Ave neighs/atom = 133.80750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.705483085443, Press = -6.03101701774149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17468.098 -17468.098 -17631.855 -17631.855 316.79882 316.79882 44167.279 44167.279 -1284.21 -1284.21 15000 -17473.157 -17473.157 -17632.292 -17632.292 307.8581 307.8581 44169.98 44169.98 -1547.1461 -1547.1461 Loop time of 8.46171 on 1 procs for 1000 steps with 4000 atoms Performance: 10.211 ns/day, 2.350 hours/ns, 118.179 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 | 8.3084 | 8.3084 | 8.3084 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.26 Output | 6.8739e-05 | 6.8739e-05 | 6.8739e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 1.43 Other | | 0.01051 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849.00 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535042.0 ave 535042 max 535042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535042 Ave neighs/atom = 133.76050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.72188558268, Press = 2.39927868933233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17473.157 -17473.157 -17632.292 -17632.292 307.8581 307.8581 44169.98 44169.98 -1547.1461 -1547.1461 16000 -17473.561 -17473.561 -17634.286 -17634.286 310.93436 310.93436 44114.626 44114.626 483.44383 483.44383 Loop time of 8.45998 on 1 procs for 1000 steps with 4000 atoms Performance: 10.213 ns/day, 2.350 hours/ns, 118.204 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 | 8.3067 | 8.3067 | 8.3067 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.26 Output | 4.4905e-05 | 4.4905e-05 | 4.4905e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 1.43 Other | | 0.01051 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535126.0 ave 535126 max 535126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535126 Ave neighs/atom = 133.78150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731043192853, Press = 1.79528472702897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17473.561 -17473.561 -17634.286 -17634.286 310.93436 310.93436 44114.626 44114.626 483.44383 483.44383 17000 -17469.313 -17469.313 -17631.624 -17631.624 314.00114 314.00114 44119.105 44119.105 594.75062 594.75062 Loop time of 8.47237 on 1 procs for 1000 steps with 4000 atoms Performance: 10.198 ns/day, 2.353 hours/ns, 118.031 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 | 8.319 | 8.319 | 8.319 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.26 Output | 3.2841e-05 | 3.2841e-05 | 3.2841e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 1.43 Other | | 0.0105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535180.0 ave 535180 max 535180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535180 Ave neighs/atom = 133.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.608172888848, Press = -1.27437019766343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17469.313 -17469.313 -17631.624 -17631.624 314.00114 314.00114 44119.105 44119.105 594.75062 594.75062 18000 -17474.532 -17474.532 -17635.991 -17635.991 312.35243 312.35243 44134.562 44134.562 -381.16337 -381.16337 Loop time of 8.48268 on 1 procs for 1000 steps with 4000 atoms Performance: 10.185 ns/day, 2.356 hours/ns, 117.887 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 | 8.3294 | 8.3294 | 8.3294 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.26 Output | 3.8231e-05 | 3.8231e-05 | 3.8231e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 1.42 Other | | 0.01053 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535154.0 ave 535154 max 535154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535154 Ave neighs/atom = 133.78850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.585745487762, Press = -1.01588174277222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17474.532 -17474.532 -17635.991 -17635.991 312.35243 312.35243 44134.562 44134.562 -381.16337 -381.16337 19000 -17468.571 -17468.571 -17631.173 -17631.173 314.5638 314.5638 44129.573 44129.573 275.53942 275.53942 Loop time of 8.47237 on 1 procs for 1000 steps with 4000 atoms Performance: 10.198 ns/day, 2.353 hours/ns, 118.031 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 | 8.3188 | 8.3188 | 8.3188 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.26 Output | 3.3683e-05 | 3.3683e-05 | 3.3683e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 1.43 Other | | 0.0105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535312.0 ave 535312 max 535312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535312 Ave neighs/atom = 133.82800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.512623026148, Press = -0.102375743736479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17468.571 -17468.571 -17631.173 -17631.173 314.5638 314.5638 44129.573 44129.573 275.53942 275.53942 20000 -17472.703 -17472.703 -17635.612 -17635.612 315.15715 315.15715 44105.8 44105.8 745.61566 745.61566 Loop time of 8.46601 on 1 procs for 1000 steps with 4000 atoms Performance: 10.206 ns/day, 2.352 hours/ns, 118.119 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 | 8.3127 | 8.3127 | 8.3127 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.26 Output | 3.2702e-05 | 3.2702e-05 | 3.2702e-05 | 0.0 | 0.00 Modify | 0.12084 | 0.12084 | 0.12084 | 0.0 | 1.43 Other | | 0.01051 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535208.0 ave 535208 max 535208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535208 Ave neighs/atom = 133.80200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.549489161258, Press = -0.69264072701306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17472.703 -17472.703 -17635.612 -17635.612 315.15715 315.15715 44105.8 44105.8 745.61566 745.61566 21000 -17471.195 -17471.195 -17634.216 -17634.216 315.37475 315.37475 44140.992 44140.992 -504.43165 -504.43165 Loop time of 8.45965 on 1 procs for 1000 steps with 4000 atoms Performance: 10.213 ns/day, 2.350 hours/ns, 118.208 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3067 | 8.3067 | 8.3067 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.26 Output | 4.7879e-05 | 4.7879e-05 | 4.7879e-05 | 0.0 | 0.00 Modify | 0.12071 | 0.12071 | 0.12071 | 0.0 | 1.43 Other | | 0.01041 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535242.0 ave 535242 max 535242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535242 Ave neighs/atom = 133.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.704678847136, Press = -2.47943514003915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17471.195 -17471.195 -17634.216 -17634.216 315.37475 315.37475 44140.992 44140.992 -504.43165 -504.43165 22000 -17470.052 -17470.052 -17630.866 -17630.866 311.10435 311.10435 44170.938 44170.938 -1376.926 -1376.926 Loop time of 8.43224 on 1 procs for 1000 steps with 4000 atoms Performance: 10.246 ns/day, 2.342 hours/ns, 118.592 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 | 8.2794 | 8.2794 | 8.2794 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.26 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12053 | 0.12053 | 0.12053 | 0.0 | 1.43 Other | | 0.01039 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535088.0 ave 535088 max 535088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535088 Ave neighs/atom = 133.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755895865935, Press = 0.702474288507765 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17470.052 -17470.052 -17630.866 -17630.866 311.10435 311.10435 44170.938 44170.938 -1376.926 -1376.926 23000 -17470.866 -17470.866 -17630.689 -17630.689 309.18868 309.18868 44118.318 44118.318 698.70445 698.70445 Loop time of 8.47854 on 1 procs for 1000 steps with 4000 atoms Performance: 10.190 ns/day, 2.355 hours/ns, 117.945 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 | 8.3249 | 8.3249 | 8.3249 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.26 Output | 5.0214e-05 | 5.0214e-05 | 5.0214e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 1.43 Other | | 0.0105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534988.0 ave 534988 max 534988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534988 Ave neighs/atom = 133.74700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915453354443, Press = 1.6111358146451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.866 -17470.866 -17630.689 -17630.689 309.18868 309.18868 44118.318 44118.318 698.70445 698.70445 24000 -17470.678 -17470.678 -17633.328 -17633.328 314.65916 314.65916 44098.976 44098.976 1247.8939 1247.8939 Loop time of 8.41155 on 1 procs for 1000 steps with 4000 atoms Performance: 10.272 ns/day, 2.337 hours/ns, 118.884 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 | 8.2582 | 8.2582 | 8.2582 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.26 Output | 4.3271e-05 | 4.3271e-05 | 4.3271e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 1.44 Other | | 0.0105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535146.0 ave 535146 max 535146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535146 Ave neighs/atom = 133.78650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95330401732, Press = -1.22865025151657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17470.678 -17470.678 -17633.328 -17633.328 314.65916 314.65916 44098.976 44098.976 1247.8939 1247.8939 25000 -17472.306 -17472.306 -17634.761 -17634.761 314.28137 314.28137 44158.532 44158.532 -1281.4774 -1281.4774 Loop time of 8.4237 on 1 procs for 1000 steps with 4000 atoms Performance: 10.257 ns/day, 2.340 hours/ns, 118.713 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 | 8.2703 | 8.2703 | 8.2703 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.26 Output | 4.5495e-05 | 4.5495e-05 | 4.5495e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 1.43 Other | | 0.01052 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535170.0 ave 535170 max 535170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535170 Ave neighs/atom = 133.79250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.039443932031, Press = -3.38650681112559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17472.306 -17472.306 -17634.761 -17634.761 314.28137 314.28137 44158.532 44158.532 -1281.4774 -1281.4774 26000 -17468.99 -17468.99 -17633.838 -17633.838 318.90867 318.90867 44202.487 44202.487 -2822.6887 -2822.6887 Loop time of 8.48288 on 1 procs for 1000 steps with 4000 atoms Performance: 10.185 ns/day, 2.356 hours/ns, 117.884 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 | 8.3297 | 8.3297 | 8.3297 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.26 Output | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 1.42 Other | | 0.0105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535134.0 ave 535134 max 535134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535134 Ave neighs/atom = 133.78350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986075249729, Press = 1.3570937376822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17468.99 -17468.99 -17633.838 -17633.838 318.90867 318.90867 44202.487 44202.487 -2822.6887 -2822.6887 27000 -17476.109 -17476.109 -17638.31 -17638.31 313.78726 313.78726 44091.052 44091.052 1024.3245 1024.3245 Loop time of 8.44197 on 1 procs for 1000 steps with 4000 atoms Performance: 10.235 ns/day, 2.345 hours/ns, 118.456 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 | 8.2889 | 8.2889 | 8.2889 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.26 Output | 4.4514e-05 | 4.4514e-05 | 4.4514e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 1.43 Other | | 0.01052 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535144.0 ave 535144 max 535144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535144 Ave neighs/atom = 133.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931228538199, Press = 1.08661924429382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17476.109 -17476.109 -17638.31 -17638.31 313.78726 313.78726 44091.052 44091.052 1024.3245 1024.3245 28000 -17469.868 -17469.868 -17633.654 -17633.654 316.85494 316.85494 44119.005 44119.005 420.08083 420.08083 Loop time of 8.43291 on 1 procs for 1000 steps with 4000 atoms Performance: 10.246 ns/day, 2.342 hours/ns, 118.583 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 | 8.2796 | 8.2796 | 8.2796 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.26 Output | 3.4435e-05 | 3.4435e-05 | 3.4435e-05 | 0.0 | 0.00 Modify | 0.12081 | 0.12081 | 0.12081 | 0.0 | 1.43 Other | | 0.01048 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535364.0 ave 535364 max 535364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535364 Ave neighs/atom = 133.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918810883299, Press = -1.01112273448609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17469.868 -17469.868 -17633.654 -17633.654 316.85494 316.85494 44119.005 44119.005 420.08083 420.08083 29000 -17474.364 -17474.364 -17634.312 -17634.312 309.4305 309.4305 44145.265 44145.265 -747.43703 -747.43703 Loop time of 8.44957 on 1 procs for 1000 steps with 4000 atoms Performance: 10.225 ns/day, 2.347 hours/ns, 118.349 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 | 8.2964 | 8.2964 | 8.2964 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.26 Output | 4.258e-05 | 4.258e-05 | 4.258e-05 | 0.0 | 0.00 Modify | 0.12066 | 0.12066 | 0.12066 | 0.0 | 1.43 Other | | 0.01052 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535258.0 ave 535258 max 535258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535258 Ave neighs/atom = 133.81450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927146779675, Press = -1.48810673405077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17474.364 -17474.364 -17634.312 -17634.312 309.4305 309.4305 44145.265 44145.265 -747.43703 -747.43703 30000 -17470.25 -17470.25 -17633.813 -17633.813 316.42339 316.42339 44159.552 44159.552 -1195.3158 -1195.3158 Loop time of 8.46258 on 1 procs for 1000 steps with 4000 atoms Performance: 10.210 ns/day, 2.351 hours/ns, 118.167 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 | 8.3097 | 8.3097 | 8.3097 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.26 Output | 3.5427e-05 | 3.5427e-05 | 3.5427e-05 | 0.0 | 0.00 Modify | 0.12058 | 0.12058 | 0.12058 | 0.0 | 1.42 Other | | 0.01045 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535246.0 ave 535246 max 535246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535246 Ave neighs/atom = 133.81150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94254780795, Press = 0.382672224817906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17470.25 -17470.25 -17633.813 -17633.813 316.42339 316.42339 44159.552 44159.552 -1195.3158 -1195.3158 31000 -17471.936 -17471.936 -17634.935 -17634.935 315.33241 315.33241 44092.985 44092.985 1288.6877 1288.6877 Loop time of 8.43486 on 1 procs for 1000 steps with 4000 atoms Performance: 10.243 ns/day, 2.343 hours/ns, 118.556 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 | 8.2814 | 8.2814 | 8.2814 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.26 Output | 4.4273e-05 | 4.4273e-05 | 4.4273e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 1.43 Other | | 0.01056 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535048.0 ave 535048 max 535048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535048 Ave neighs/atom = 133.76200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951274075821, Press = 1.64737608709409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17471.936 -17471.936 -17634.935 -17634.935 315.33241 315.33241 44092.985 44092.985 1288.6877 1288.6877 32000 -17470.689 -17470.689 -17630.741 -17630.741 309.63231 309.63231 44050.624 44050.624 3345.293 3345.293 Loop time of 8.46106 on 1 procs for 1000 steps with 4000 atoms Performance: 10.211 ns/day, 2.350 hours/ns, 118.188 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 | 8.3075 | 8.3075 | 8.3075 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 0.26 Output | 4.5926e-05 | 4.5926e-05 | 4.5926e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 1.43 Other | | 0.01049 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535242.0 ave 535242 max 535242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535242 Ave neighs/atom = 133.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.039341157255, Press = -2.15316407631753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17470.689 -17470.689 -17630.741 -17630.741 309.63231 309.63231 44050.624 44050.624 3345.293 3345.293 33000 -17469.39 -17469.39 -17631.632 -17631.632 313.86898 313.86898 44163.969 44163.969 -1140.0037 -1140.0037 Loop time of 8.45433 on 1 procs for 1000 steps with 4000 atoms Performance: 10.220 ns/day, 2.348 hours/ns, 118.283 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 | 8.301 | 8.301 | 8.301 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.26 Output | 0.00010997 | 0.00010997 | 0.00010997 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 1.43 Other | | 0.01049 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849.00 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535348.0 ave 535348 535048 max 535048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535048 Ave neighs/atom = 133.76200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.155960720919, Press = -2.47418676045915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17449.704 -17449.704 -17621.581 -17621.581 332.50893 332.50893 44213.803 44213.803 -1835.0785 -1835.0785 34000 -17450.97 -17450.97 -17622.073 -17622.073 331.00882 331.00882 44142.457 44142.457 905.48479 905.48479 Loop time of 8.47598 on 1 procs for 1000 steps with 4000 atoms Performance: 10.194 ns/day, 2.354 hours/ns, 117.980 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 | 8.3233 | 8.3233 | 8.3233 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.25 Output | 3.204e-05 | 3.204e-05 | 3.204e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 1.42 Other | | 0.01031 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534502.0 ave 534502 max 534502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534502 Ave neighs/atom = 133.62550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.176533057104, Press = -0.249244216457466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17450.97 -17450.97 -17622.073 -17622.073 331.00882 331.00882 44142.457 44142.457 905.48479 905.48479 35000 -17445.938 -17445.938 -17619.154 -17619.154 335.09739 335.09739 44170.293 44170.293 176.53415 176.53415 Loop time of 8.3814 on 1 procs for 1000 steps with 4000 atoms Performance: 10.309 ns/day, 2.328 hours/ns, 119.312 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 | 8.2286 | 8.2286 | 8.2286 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.26 Output | 3.2591e-05 | 3.2591e-05 | 3.2591e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 1.44 Other | | 0.01031 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534894.0 ave 534894 max 534894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534894 Ave neighs/atom = 133.72350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223886765056, Press = -1.71558465711179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17445.938 -17445.938 -17619.154 -17619.154 335.09739 335.09739 44170.293 44170.293 176.53415 176.53415 36000 -17451.379 -17451.379 -17621.85 -17621.85 329.78716 329.78716 44173.64 44173.64 -357.43466 -357.43466 Loop time of 8.44131 on 1 procs for 1000 steps with 4000 atoms Performance: 10.235 ns/day, 2.345 hours/ns, 118.465 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 | 8.2885 | 8.2885 | 8.2885 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.26 Output | 3.4134e-05 | 3.4134e-05 | 3.4134e-05 | 0.0 | 0.00 Modify | 0.1206 | 0.1206 | 0.1206 | 0.0 | 1.43 Other | | 0.01031 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534602.0 ave 534602 max 534602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534602 Ave neighs/atom = 133.65050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.287270429834, Press = -1.22097372104997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17451.379 -17451.379 -17621.85 -17621.85 329.78716 329.78716 44173.64 44173.64 -357.43466 -357.43466 37000 -17446.908 -17446.908 -17620.58 -17620.58 335.98094 335.98094 44159.645 44159.645 332.15126 332.15126 Loop time of 8.43364 on 1 procs for 1000 steps with 4000 atoms Performance: 10.245 ns/day, 2.343 hours/ns, 118.573 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 | 8.2811 | 8.2811 | 8.2811 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.26 Output | 3.3793e-05 | 3.3793e-05 | 3.3793e-05 | 0.0 | 0.00 Modify | 0.12058 | 0.12058 | 0.12058 | 0.0 | 1.43 Other | | 0.01029 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534920.0 ave 534920 max 534920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534920 Ave neighs/atom = 133.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294711307583, Press = -0.773141285548967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17446.908 -17446.908 -17620.58 -17620.58 335.98094 335.98094 44159.645 44159.645 332.15126 332.15126 38000 -17455.282 -17455.282 -17625.02 -17625.02 328.36952 328.36952 44165.003 44165.003 -432.7071 -432.7071 Loop time of 8.45848 on 1 procs for 1000 steps with 4000 atoms Performance: 10.215 ns/day, 2.350 hours/ns, 118.224 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 | 8.3057 | 8.3057 | 8.3057 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.26 Output | 3.2852e-05 | 3.2852e-05 | 3.2852e-05 | 0.0 | 0.00 Modify | 0.12073 | 0.12073 | 0.12073 | 0.0 | 1.43 Other | | 0.01032 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851.00 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534786.0 ave 534786 max 534786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534786 Ave neighs/atom = 133.69650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226306083248, Press = -2.15687561054822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17455.282 -17455.282 -17625.02 -17625.02 328.36952 328.36952 44165.003 44165.003 -432.7071 -432.7071 39000 -17449.196 -17449.196 -17621.43 -17621.43 333.19817 333.19817 44183.657 44183.657 -679.35798 -679.35798 Loop time of 8.44703 on 1 procs for 1000 steps with 4000 atoms Performance: 10.228 ns/day, 2.346 hours/ns, 118.385 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 | 8.2944 | 8.2944 | 8.2944 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.26 Output | 3.223e-05 | 3.223e-05 | 3.223e-05 | 0.0 | 0.00 Modify | 0.12062 | 0.12062 | 0.12062 | 0.0 | 1.43 Other | | 0.01032 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534884.0 ave 534884 max 534884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534884 Ave neighs/atom = 133.72100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207905048167, Press = 0.312253255129643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17449.196 -17449.196 -17621.43 -17621.43 333.19817 333.19817 44183.657 44183.657 -679.35798 -679.35798 40000 -17453.411 -17453.411 -17626.51 -17626.51 334.87136 334.87136 44123.876 44123.876 1206.2295 1206.2295 Loop time of 8.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 10.234 ns/day, 2.345 hours/ns, 118.445 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 | 8.2899 | 8.2899 | 8.2899 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.26 Output | 3.8852e-05 | 3.8852e-05 | 3.8852e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 1.43 Other | | 0.01033 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534850.0 ave 534850 max 534850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534850 Ave neighs/atom = 133.71250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141202824454, Press = -2.65988353958882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.411 -17453.411 -17626.51 -17626.51 334.87136 334.87136 44123.876 44123.876 1206.2295 1206.2295 41000 -17446.309 -17446.309 -17620.079 -17620.079 336.1692 336.1692 44228.639 44228.639 -2268.0014 -2268.0014 Loop time of 8.45345 on 1 procs for 1000 steps with 4000 atoms Performance: 10.221 ns/day, 2.348 hours/ns, 118.295 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 | 8.3011 | 8.3011 | 8.3011 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.26 Output | 3.5466e-05 | 3.5466e-05 | 3.5466e-05 | 0.0 | 0.00 Modify | 0.12061 | 0.12061 | 0.12061 | 0.0 | 1.43 Other | | 0.01015 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535034.0 ave 535034 max 535034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535034 Ave neighs/atom = 133.75850 Neighbor list builds = 0 Dangerous builds = 0 44164.7599737696 LAMMPS calculation completed