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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_131642768288_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6685 3706.6685 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 Loop time of 97.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.025 hours/ns, 10.278 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 | 97.14 | 97.14 | 97.14 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.02 Output | 0.00016951 | 0.00016951 | 0.00016951 | 0.0 | 0.00 Modify | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.12 Other | | 0.01069 | | | 0.01 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13346 637.13346 Loop time of 102.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.362 hours/ns, 9.794 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 | 101.95 | 101.95 | 101.95 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.02 Output | 6.6004e-05 | 6.6004e-05 | 6.6004e-05 | 0.0 | 0.00 Modify | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.12 Other | | 0.01071 | | | 0.01 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: 534320 ave 534320 max 534320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534320 Ave neighs/atom = 133.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13346 637.13346 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.827 44134.827 -19.666849 -19.666849 Loop time of 101.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.316 hours/ns, 9.810 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 | 101.79 | 101.79 | 101.79 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.02 Output | 6.3479e-05 | 6.3479e-05 | 6.3479e-05 | 0.0 | 0.00 Modify | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.12 Other | | 0.01072 | | | 0.01 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: 534090 ave 534090 max 534090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534090 Ave neighs/atom = 133.5225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78551 359.78551 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.665452 -41.665452 Loop time of 101.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.260 hours/ns, 9.829 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 | 101.57 | 101.57 | 101.57 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02352 | 0.02352 | 0.02352 | 0.0 | 0.02 Output | 9.1672e-05 | 9.1672e-05 | 9.1672e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.12 Other | | 0.01221 | | | 0.01 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: 534636 ave 534636 max 534636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534636 Ave neighs/atom = 133.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.665452 -41.665452 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97815 -295.97815 Loop time of 101.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.283 hours/ns, 9.821 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 | 101.66 | 101.66 | 101.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023568 | 0.023568 | 0.023568 | 0.0 | 0.02 Output | 5.841e-05 | 5.841e-05 | 5.841e-05 | 0.0 | 0.00 Modify | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.12 Other | | 0.01217 | | | 0.01 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: 534428 ave 534428 max 534428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534428 Ave neighs/atom = 133.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.611135260915, Press = -333.668973647737 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97815 -295.97815 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.479 2027.479 Loop time of 101.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.327 hours/ns, 9.806 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 | 101.81 | 101.81 | 101.81 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023884 | 0.023884 | 0.023884 | 0.0 | 0.02 Output | 6.2046e-05 | 6.2046e-05 | 6.2046e-05 | 0.0 | 0.00 Modify | 0.13153 | 0.13153 | 0.13153 | 0.0 | 0.13 Other | | 0.01222 | | | 0.01 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: 534788 ave 534788 max 534788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534788 Ave neighs/atom = 133.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788199598815, Press = 6.19617509690727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.479 2027.479 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.974 -2174.974 Loop time of 101.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.281 hours/ns, 9.822 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 | 101.64 | 101.64 | 101.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 0.02 Output | 0.00012938 | 0.00012938 | 0.00012938 | 0.0 | 0.00 Modify | 0.13211 | 0.13211 | 0.13211 | 0.0 | 0.13 Other | | 0.01237 | | | 0.01 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: 534538 ave 534538 max 534538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534538 Ave neighs/atom = 133.6345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017667420392, Press = 7.42247042961326 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.974 -2174.974 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30483 -104.30483 Loop time of 101.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.254 hours/ns, 9.832 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 | 101.55 | 101.55 | 101.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 0.02 Output | 0.00012351 | 0.00012351 | 0.00012351 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 0.13 Other | | 0.01207 | | | 0.01 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: 534638 ave 534638 max 534638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534638 Ave neighs/atom = 133.6595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964957625318, Press = -22.1650949564244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.198 -17515.198 -17660.324 -17660.324 280.75567 280.75567 44097.634 44097.634 -104.30483 -104.30483 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80966 271.80966 44081.577 44081.577 584.35285 584.35285 Loop time of 101.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.314 hours/ns, 9.810 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 | 101.76 | 101.76 | 101.76 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.02 Output | 0.00012847 | 0.00012847 | 0.00012847 | 0.0 | 0.00 Modify | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.13 Other | | 0.01223 | | | 0.01 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: 534774 ave 534774 max 534774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534774 Ave neighs/atom = 133.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.60252542864, Press = 1.69507059044917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80966 271.80966 44081.577 44081.577 584.35285 584.35285 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18346 278.18346 44139.015 44139.015 -1088.13 -1088.13 Loop time of 102.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.341 hours/ns, 9.801 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 | 101.86 | 101.86 | 101.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023534 | 0.023534 | 0.023534 | 0.0 | 0.02 Output | 6.2908e-05 | 6.2908e-05 | 6.2908e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.13 Other | | 0.01203 | | | 0.01 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: 534814 ave 534814 max 534814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534814 Ave neighs/atom = 133.7035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920793166193, Press = -2.82757233869583 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18346 278.18346 44139.015 44139.015 -1088.13 -1088.13 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17785 265.17785 44083.794 44083.794 857.99246 857.99246 Loop time of 101.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.274 hours/ns, 9.824 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 | 101.62 | 101.62 | 101.62 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023809 | 0.023809 | 0.023809 | 0.0 | 0.02 Output | 6.0483e-05 | 6.0483e-05 | 6.0483e-05 | 0.0 | 0.00 Modify | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.13 Other | | 0.01221 | | | 0.01 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: 534252 ave 534252 max 534252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534252 Ave neighs/atom = 133.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111360631612, Press = -5.06889302265937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17785 265.17785 44083.794 44083.794 857.99246 857.99246 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93849 272.93849 44077.693 44077.693 626.52142 626.52142 Loop time of 101.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.240 hours/ns, 9.836 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 | 101.5 | 101.5 | 101.5 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 0.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.13 Other | | 0.012 | | | 0.01 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: 534508 ave 534508 max 534508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534508 Ave neighs/atom = 133.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170098470884, Press = 6.06937267821909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93849 272.93849 44077.693 44077.693 626.52142 626.52142 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.987 44168.987 -2879.6229 -2879.6229 Loop time of 101.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.285 hours/ns, 9.821 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 | 101.66 | 101.66 | 101.66 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022981 | 0.022981 | 0.022981 | 0.0 | 0.02 Output | 6.5333e-05 | 6.5333e-05 | 6.5333e-05 | 0.0 | 0.00 Modify | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.13 Other | | 0.01201 | | | 0.01 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: 534876 ave 534876 max 534876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534876 Ave neighs/atom = 133.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041612305717, Press = -4.17412516682533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.987 44168.987 2587.4797 -2587.4797 14000 -17494.861 -17494.861 -17645.885 -17645.885 292.16604 292.16604 44161.448 44161.448 -1062.3791 -1062.3791 Loop time of 101.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.292 hours/ns, 9.818 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 | 101.7 | 101.7 | 101.7 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.02 Output | 5.0134e-05 | 5.0134e-05 | 5.0134e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.12 Other | | 0.01069 | | | 0.01 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: 534040 ave 534040 max 534040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534040 Ave neighs/atom = 133.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822595986846, Press = -2.23262771283515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.861 -17494.861 -17645.885 -17645.885 292.16604 292.16604 44161.448 44161.448 -1062.3791 -1062.3791 15000 -17491.079 -17491.079 -17644.358 -17644.358 296.52888 296.52888 44141.07 44141.07 -27.015597 -27.015597 Loop time of 101.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.283 hours/ns, 9.822 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 | 101.66 | 101.66 | 101.66 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.02 Output | 4.8341e-05 | 4.8341e-05 | 4.8341e-05 | 0.0 | 0.00 Modify | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.12 Other | | 0.01071 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534046 ave 534046 max 534046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534046 Ave neighs/atom = 133.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950948525172, Press = -0.814899859125008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17491.079 -17491.079 -17644.358 -17644.358 296.52888 296.52888 44141.07 44141.07 -27.015597 -27.015597 16000 -17498.063 -17498.063 -17650.199 -17650.199 294.31849 294.31849 44116.906 44116.906 390.52494 390.52494 Loop time of 101.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.311 hours/ns, 9.812 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 | 101.76 | 101.76 | 101.76 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 0.02 Output | 4.7219e-05 | 4.7219e-05 | 4.7219e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.12 Other | | 0.01071 | | | 0.01 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: 533998 ave 533998 max 533998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533998 Ave neighs/atom = 133.4995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098281292388, Press = -0.358657789655485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17498.063 -17498.063 -17650.199 -17650.199 294.31849 294.31849 44116.906 44116.906 390.52494 390.52494 17000 -17492.765 -17492.765 -17644.552 -17644.552 293.64193 293.64193 44084.182 44084.182 2233.997 2233.997 Loop time of 101.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.272 hours/ns, 9.825 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 | 101.62 | 101.62 | 101.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.02 Output | 4.8782e-05 | 4.8782e-05 | 4.8782e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.12 Other | | 0.01067 | | | 0.01 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 Histogr1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534616 ave 534616 max 534616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534616 Ave neighs/atom = 133.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.733356815772, Press = -2.641999392731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17520.536 -17520.536 -17660.337 -17660.337 270.45427 270.45427 44076.737 44076.737 637.58626 637.58626 18000 -17514.952 -17514.952 -17657.569 -17657.569 275.90115 275.90115 44069.962 44069.962 1207.0984 1207.0984 Loop time of 101.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.288 hours/ns, 9.820 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 | 101.67 | 101.67 | 101.67 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 0.02 Output | 6.2337e-05 | 6.2337e-05 | 6.2337e-05 | 0.0 | 0.00 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 0.13 Other | | 0.01212 | | | 0.01 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: 534732 ave 534732 max 534732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534732 Ave neighs/atom = 133.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.663084024398, Press = 3.64108823121798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17514.952 -17514.952 -17657.569 -17657.569 275.90115 275.90115 44069.962 44069.962 1207.0984 1207.0984 19000 -17518.09 -17518.09 -17658.7 -17658.7 272.0194 272.0194 44151.408 44151.408 -2259.908 -2259.908 Loop time of 101.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.272 hours/ns, 9.825 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 | 101.61 | 101.61 | 101.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 0.02 Output | 6.2818e-05 | 6.2818e-05 | 6.2818e-05 | 0.0 | 0.00 Modify | 0.13023 | 0.13023 | 0.13023 | 0.0 | 0.13 Other | | 0.01209 | | | 0.01 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: 534576 ave 534576 max 534576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534576 Ave neighs/atom = 133.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.633751826738, Press = -2.1278101349298 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17518.09 -17518.09 -17658.7 -17658.7 272.0194 272.0194 44151.408 44151.408 -2259.908 -2259.908 20000 -17515.47 -17515.47 -17655.916 -17655.916 271.70202 271.70202 44072.301 44072.301 1323.8716 1323.8716 Loop time of 101.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.240 hours/ns, 9.836 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 | 101.5 | 101.5 | 101.5 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 0.02 Output | 0.00013376 | 0.00013376 | 0.00013376 | 0.0 | 0.00 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 0.13 Other | | 0.01197 | | | 0.01 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: 534540 ave 534540 max 534540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534540 Ave neighs/atom = 133.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.651144004028, Press = -1.98459375653301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17515.47 -17515.47 -17655.916 -17655.916 271.70202 271.70202 44072.301 44072.301 1323.8716 1323.8716 21000 -17515.083 -17515.083 -17659.493 -17659.493 279.37137 279.37137 44105.989 44105.989 -370.1379 -370.1379 Loop time of 101.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.251 hours/ns, 9.833 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 | 101.54 | 101.54 | 101.54 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 0.02 Output | 6.1134e-05 | 6.1134e-05 | 6.1134e-05 | 0.0 | 0.00 Modify | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.13 Other | | 0.01217 | | | 0.01 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: 534742 ave 534742 max 534742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534742 Ave neighs/atom = 133.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.580662265973, Press = 1.20253339687334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17515.083 -17515.083 -17659.493 -17659.493 279.37137 279.37137 44105.989 44105.989 -370.1379 -370.1379 22000 -17518.503 -17518.503 -17659.118 -17659.118 272.02871 272.02871 44118.407 44118.407 -935.79432 -935.79432 Loop time of 101.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.242 hours/ns, 9.836 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 | 101.51 | 101.51 | 101.51 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022728 | 0.022728 | 0.022728 | 0.0 | 0.02 Output | 6.7015e-05 | 6.7015e-05 | 6.7015e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.13 Other | | 0.01187 | | | 0.01 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: 534582 ave 534582 max 534582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534582 Ave neighs/atom = 133.6455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.563091898626, Press = -1.55929499791109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17518.503 -17518.503 -17659.118 -17659.118 272.02871 272.02871 44118.407 44118.407 -935.79432 -935.79432 23000 -17513.498 -17513.498 -17656.476 -17656.476 276.6019 276.6019 44090.866 44090.866 522.33306 522.33306 Loop time of 101.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.252 hours/ns, 9.832 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 | 101.55 | 101.55 | 101.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.02 Output | 7.7666e-05 | 7.7666e-05 | 7.7666e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 0.12 Other | | 0.01165 | | | 0.01 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: 534624 ave 534624 max 534624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534624 Ave neighs/atom = 133.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.619394735401, Press = -0.464144088393076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17513.498 -17513.498 -17656.476 -17656.476 276.6019 276.6019 44090.866 44090.866 522.33306 522.33306 24000 -17520.231 -17520.231 -17659.977 -17659.977 270.34759 270.34759 44100.949 44100.949 -356.82377 -356.82377 Loop time of 101.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.206 hours/ns, 9.848 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 | 101.38 | 101.38 | 101.38 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.02 Output | 6.387e-05 | 6.387e-05 | 6.387e-05 | 0.0 | 0.00 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.12 Other | | 0.01142 | | | 0.01 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: 534572 ave 534572 max 534572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534572 Ave neighs/atom = 133.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.631672721321, Press = -0.263142923225079 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17520.231 -17520.231 -17659.977 -17659.977 270.34759 270.34759 44100.949 44100.949 -356.82377 -356.82377 25000 -17514.089 -17514.089 -17655.302 -17655.302 273.18637 273.18637 44116.379 44116.379 -470.39155 -470.39155 Loop time of 101.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.179 hours/ns, 9.858 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 | 101.29 | 101.29 | 101.29 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.02 Output | 6.5914e-05 | 6.5914e-05 | 6.5914e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.12 Other | | 0.01114 | | | 0.01 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: 534612 ave 534612 max 534612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534612 Ave neighs/atom = 133.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.609888446605, Press = -0.909302210487836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17514.089 -17514.089 -17655.302 -17655.302 273.18637 273.18637 44116.379 44116.379 -470.39155 -470.39155 26000 -17510.454 -17510.454 -17651.969 -17651.969 273.77008 273.77008 44088.237 44088.237 1085.2116 1085.2116 Loop time of 101.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.154 hours/ns, 9.866 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 | 101.2 | 101.2 | 101.2 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021635 | 0.021635 | 0.021635 | 0.0 | 0.02 Output | 6.9771e-05 | 6.9771e-05 | 6.9771e-05 | 0.0 | 0.00 Modify | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 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: 534484 ave 534484 max 534484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534484 Ave neighs/atom = 133.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.635453603508, Press = -0.978458848752591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17510.454 -17510.454 -17651.969 -17651.969 273.77008 273.77008 44088.237 44088.237 1085.2116 1085.2116 27000 -17517.067 -17517.067 -17658.904 -17658.904 274.39363 274.39363 44121.248 44121.248 -1067.1819 -1067.1819 Loop time of 101.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.149 hours/ns, 9.868 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 | 101.18 | 101.18 | 101.18 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.02 Output | 6.6054e-05 | 6.6054e-05 | 6.6054e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 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: 534360 ave 534360 max 534360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534360 Ave neighs/atom = 133.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749080774239, Press = 0.679174155911649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.067 -17517.067 -17658.904 -17658.904 274.39363 274.39363 44121.248 44121.248 -1067.1819 -1067.1819 28000 -17509.946 -17509.946 -17653.636 -17653.636 277.97661 277.97661 44125.552 44125.552 -627.70388 -627.70388 Loop time of 101.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.190 hours/ns, 9.854 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 | 101.33 | 101.33 | 101.33 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.02 Output | 6.7106e-05 | 6.7106e-05 | 6.7106e-05 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.12 Other | | 0.01111 | | | 0.01 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: 534536 ave 534536 max 534536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534536 Ave neighs/atom = 133.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802819494861, Press = -2.95449475162653 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17509.946 -17509.946 -17653.636 -17653.636 277.97661 277.97661 44125.552 44125.552 -627.70388 -627.70388 29000 -17515.486 -17515.486 -17655.552 -17655.552 270.96747 270.96747 44051.282 44051.282 2222.2239 2222.2239 Loop time of 101.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.217 hours/ns, 9.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.02 Output | 7.7074e-05 | 7.7074e-05 | 7.7074e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 0.12 Other | | 0.01102 | | | 0.01 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: 534370 ave 534370 max 534370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534370 Ave neighs/atom = 133.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840648442859, Press = 0.346870311889733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17515.486 -17515.486 -17655.552 -17655.552 270.96747 270.96747 44051.282 44051.282 2222.2239 2222.2239 30000 -17521.056 -17521.056 -17659.32 -17659.32 267.48168 267.48168 44110.862 44110.862 -756.80896 -756.80896 Loop time of 101.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.168 hours/ns, 9.862 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 | 101.25 | 101.25 | 101.25 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.02 Output | 6.8679e-05 | 6.8679e-05 | 6.8679e-05 | 0.0 | 0.00 Modify | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.12 Other | | 0.01105 | | | 0.01 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: 534584 ave 534584 max 534584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534584 Ave neighs/atom = 133.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822710201506, Press = -0.0481320584484085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17521.056 -17521.056 -17659.32 -17659.32 267.48168 267.48168 44110.862 44110.862 -756.80896 -756.80896 31000 -17514.681 -17514.681 -17656.097 -17656.097 273.57976 273.57976 44099.35 44099.35 155.16049 155.16049 Loop time of 101.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.181 hours/ns, 9.857 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 | 101.29 | 101.29 | 101.29 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.02 Output | 6.952e-05 | 6.952e-05 | 6.952e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.12 Other | | 0.01109 | | | 0.01 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: 534610 ave 534610 max 534610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534610 Ave neighs/atom = 133.6525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.7875665587, Press = -0.928201612062442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.681 -17514.681 -17656.097 -17656.097 273.57976 273.57976 44099.35 44099.35 155.16049 155.16049 32000 -17519.302 -17519.302 -17659.168 -17659.168 270.58147 270.58147 44090.739 44090.739 91.978444 91.978444 Loop time of 101.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.234 hours/ns, 9.839 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 | 101.49 | 101.49 | 101.49 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.02 Output | 5.9201e-05 | 5.9201e-05 | 5.9201e-05 | 0.0 | 0.00 Modify | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.12 Other | | 0.01111 | | | 0.01 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: 534582 ave 534582 max 534582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534582 Ave neighs/atom = 133.6455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745138910591, Press = -0.392150083560206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17519.302 -17519.302 -17659.168 -17659.168 270.58147 270.58147 44090.739 44090.739 91.978444 91.978444 33000 -17517.657 -17517.657 -17657.946 -17657.946 271.39981 271.39981 44110.662 44110.662 -564.42106 -564.42106 Loop time of 101.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.212 hours/ns, 9.846 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 | 101.41 | 101.41 | 101.41 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.02 Output | 7.1915e-05 | 7.1915e-05 | 7.1915e-05 | 0.0 | 0.00 Modify | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 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: 534658 ave 534658 max 534658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534658 Ave neighs/atom = 133.6645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77103504855, Press = -0.685994167469627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17517.657 -17517.657 -17657.946 -17657.946 271.39981 271.39981 44110.662 44110.662 -564.42106 -564.42106 34000 -17517.401 -17517.401 -17657.134 -17657.134 270.32232 270.32232 44088.452 44088.452 508.39286 508.39286 Loop time of 101.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.154 hours/ns, 9.866 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 | 101.2 | 101.2 | 101.2 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.02 Output | 6.3739e-05 | 6.3739e-05 | 6.3739e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.12 Other | | 0.01098 | | | 0.01 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: 534522 ave 534522 max 534522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534522 Ave neighs/atom = 133.6305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759504220844, Press = -0.899206095464655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17517.401 -17517.401 -17657.134 -17657.134 270.32232 270.32232 44088.452 44088.452 508.39286 508.39286 35000 -17515.44 -17515.44 -17655.958 -17655.958 271.84006 271.84006 44096.197 44096.197 274.83256 274.83256 Loop time of 101.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.204 hours/ns, 9.849 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 | 101.38 | 101.38 | 101.38 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.02 Output | 6.4591e-05 | 6.4591e-05 | 6.4591e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.12 Other | | 0.01105 | | | 0.01 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: 534578 ave 534578 max 534578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534578 Ave neighs/atom = 133.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803182250318, Press = 0.203245824346843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17515.44 -17515.44 -17655.958 -17655.958 271.84006 271.84006 44096.197 44096.197 274.83256 274.83256 36000 -17515.291 -17515.291 -17656.923 -17656.923 273.99684 273.99684 44138.639 44138.639 -1500.5952 -1500.5952 Loop time of 101.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.124 hours/ns, 9.877 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 | 101.09 | 101.09 | 101.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.02 Output | 7.1434e-05 | 7.1434e-05 | 7.1434e-05 | 0.0 | 0.00 Modify | 0.12361 | 0.12361 | 0.12361 | 0.0 | 0.12 Other | | 0.01104 | | | 0.01 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: 534540 ave 534540 max 534540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534540 Ave neighs/atom = 133.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80291818505, Press = -1.18398179222611 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17515.291 -17515.291 -17656.923 -17656.923 273.99684 273.99684 44138.639 44138.639 -1500.5952 -1500.5952 37000 -17520.486 -17520.486 -17659.673 -17659.673 269.26687 269.26687 44046.855 44046.855 1987.7002 1987.7002 Loop time of 101.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.193 hours/ns, 9.853 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 | 101.34 | 101.34 | 101.34 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.02 Output | 7.0082e-05 | 7.0082e-05 | 7.0082e-05 | 0.0 | 0.00 Modify | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.12 Other | | 0.01098 | | | 0.01 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: 534528 ave 534528 max 534528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534528 Ave neighs/atom = 133.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764360692712, Press = -1.48369705405144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17520.486 -17520.486 -17659.673 -17659.673 269.26687 269.26687 44046.855 44046.855 1987.7002 1987.7002 38000 -17517.674 -17517.674 -17658.364 -17658.364 272.17526 272.17526 44097.618 44097.618 -28.600859 -28.600859 Loop time of 101.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.282 hours/ns, 9.822 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 | 101.66 | 101.66 | 101.66 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.02 Output | 6.3038e-05 | 6.3038e-05 | 6.3038e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 0.12 Other | | 0.01103 | | | 0.01 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: 534764 ave 534764 max 534764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534764 Ave neighs/atom = 133.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77448644439, Press = 1.36568437952819 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.674 -17517.674 -17658.364 -17658.364 272.17526 272.17526 44097.618 44097.618 -28.600859 -28.600859 39000 -17516.033 -17516.033 -17656.755 -17656.755 272.23488 272.23488 44116.923 44116.923 -588.35913 -588.35913 Loop time of 101.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.202 hours/ns, 9.849 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 | 101.37 | 101.37 | 101.37 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.02 Output | 7.0893e-05 | 7.0893e-05 | 7.0893e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.12 Other | | 0.01104 | | | 0.01 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: 534744 ave 534744 max 534744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534744 Ave neighs/atom = 133.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730831102079, Press = -0.955186877919587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.033 -17516.033 -17656.755 -17656.755 272.23488 272.23488 44116.923 44116.923 -588.35913 -588.35913 40000 -17518.628 -17518.628 -17658.465 -17658.465 270.52449 270.52449 44082.897 44082.897 549.71657 549.71657 Loop time of 101.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.218 hours/ns, 9.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.02 Output | 6.939e-05 | 6.939e-05 | 6.939e-05 | 0.0 | 0.00 Modify | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.12 Other | | 0.01105 | | | 0.01 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: 534614 ave 534614 max 534614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534614 Ave neighs/atom = 133.6535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734500113623, Press = -0.744921711158659 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17518.628 -17518.628 -17658.465 -17658.465 270.52449 270.52449 44082.897 44082.897 549.71657 549.71657 41000 -17515.665 -17515.665 -17655.662 -17655.662 270.83332 270.83332 44095.797 44095.797 353.96514 353.96514 Loop time of 101.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.249 hours/ns, 9.833 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 | 101.54 | 101.54 | 101.54 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.02 Output | 6.8538e-05 | 6.8538e-05 | 6.8538e-05 | 0.0 | 0.00 Modify | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 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: 534676 ave 534676 max 534676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534676 Ave neighs/atom = 133.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723630210374, Press = 0.312344979778904 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17515.665 -17515.665 -17655.662 -17655.662 270.83332 270.83332 44095.797 44095.797 353.96514 353.96514 42000 -17521.413 -17521.413 -17658.052 -17658.052 264.33665 264.33665 44130.346 44130.346 -1509.4886 -1509.4886 Loop time of 101.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.152 hours/ns, 9.867 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 | 101.19 | 101.19 | 101.19 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.02 Output | 7.1985e-05 | 7.1985e-05 | 7.1985e-05 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 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: 534602 ave 534602 max 534602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534602 Ave neighs/atom = 133.6505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.698782437859, Press = -1.13054727766727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17521.413 -17521.413 -17658.052 -17658.052 264.33665 264.33665 44130.346 44130.346 -1509.4886 -1509.4886 43000 -17514.512 -17514.512 -17654.391 -17654.391 270.60588 270.60588 44054.714 44054.714 2126.2406 2126.2406 Loop time of 101.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.223 hours/ns, 9.842 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 | 101.45 | 101.45 | 101.45 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.02 Output | 7.2506e-05 | 7.2506e-05 | 7.2506e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.12 Other | | 0.01105 | | | 0.01 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: 534542 ave 534542 max 534542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534542 Ave neighs/atom = 133.6355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.689818982681, Press = -1.39341942692919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17514.512 -17514.512 -17654.391 -17654.391 270.60588 270.60588 44054.714 44054.714 2126.2406 2126.2406 44000 -17516.513 -17516.513 -17656.858 -17656.858 271.50653 271.50653 44100.448 44100.448 -0.76232828 -0.76232828 Loop time of 101.531 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.203 hours/ns, 9.849 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 | 101.38 | 101.38 | 101.38 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.02 Output | 7.0262e-05 | 7.0262e-05 | 7.0262e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.12 Other | | 0.01102 | | | 0.01 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: 534588 ave 534588 max 534588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534588 Ave neighs/atom = 133.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.672644902905, Press = 0.980681791730891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17516.513 -17516.513 -17656.858 -17656.858 271.50653 271.50653 44100.448 44100.448 -0.76232828 -0.76232828 45000 -17520.123 -17520.123 -17658.412 -17658.412 267.52963 267.52963 44113.072 44113.072 -663.13798 -663.13798 Loop time of 101.724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.257 hours/ns, 9.831 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 | 101.57 | 101.57 | 101.57 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.02 Output | 0.00012988 | 0.00012988 | 0.00012988 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.12 Other | | 0.0111 | | | 0.01 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: 534544 ave 534544 max 534544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534544 Ave neighs/atom = 133.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.68022802286, Press = -1.25200011649408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17520.123 -17520.123 -17658.412 -17658.412 267.52963 267.52963 44113.072 44113.072 -663.13798 -663.13798 46000 -17513.812 -17513.812 -17653.868 -17653.868 270.94824 270.94824 44073.737 44073.737 1422.7542 1422.7542 Loop time of 101.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.202 hours/ns, 9.849 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 | 101.37 | 101.37 | 101.37 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.02 Output | 6.8889e-05 | 6.8889e-05 | 6.8889e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.12 Other | | 0.01114 | | | 0.01 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: 534690 ave 534690 max 534690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534690 Ave neighs/atom = 133.6725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.664281868904, Press = -0.294022013164543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17513.812 -17513.812 -17653.868 -17653.868 270.94824 270.94824 44073.737 44073.737 1422.7542 1422.7542 47000 -17510.78 -17510.78 -17653.152 -17653.152 275.4278 275.4278 44134.94 44134.94 -1015.4522 -1015.4522 Loop time of 101.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.225 hours/ns, 9.842 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 | 101.45 | 101.45 | 101.45 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.02 Output | 7.0532e-05 | 7.0532e-05 | 7.0532e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 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: 534576 ave 534576 max 534576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534576 Ave neighs/atom = 133.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.682694901277, Press = 0.439883089419683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17510.78 -17510.78 -17653.152 -17653.152 275.4278 275.4278 44134.94 44134.94 -1015.4522 -1015.4522 48000 -17517.945 -17517.945 -17659.374 -17659.374 273.60516 273.60516 44123.753 44123.753 -1274.9235 -1274.9235 Loop time of 101.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.170 hours/ns, 9.861 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 | 101.25 | 101.25 | 101.25 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.02 Output | 6.5092e-05 | 6.5092e-05 | 6.5092e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 0.12 Other | | 0.01119 | | | 0.01 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: 533008 ave 533008 max 533008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533008 Ave neighs/atom = 133.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.601463135057, Press = -1.48502331544751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17449.026 -17449.026 -17625.43 -17625.43 341.26607 341.26607 44174.536 44174.536 1003.8242 1003.8242 49000 -17456.404 -17456.404 -17627.633 -17627.633 331.25381 331.25381 44209.508 44209.508 -805.3797 -805.3797 Loop time of 101.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.239 hours/ns, 9.837 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 | 101.5 | 101.5 | 101.5 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.02 Output | 5.872e-05 | 5.872e-05 | 5.872e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.12 Other | | 0.01123 | | | 0.01 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: 533024 ave 533024 max 533024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533024 Ave neighs/atom = 133.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596013886118, Press = -1.11869422013149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17456.404 -17456.404 -17627.633 -17627.633 331.25381 331.25381 44209.508 44209.508 -805.3797 -805.3797 50000 -17454.714 -17454.714 -17628.388 -17628.388 335.98334 335.98334 44208.537 44208.537 -726.78643 -726.78643 Loop time of 101.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.283 hours/ns, 9.821 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 | 101.66 | 101.66 | 101.66 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.02 Output | 5.7197e-05 | 5.7197e-05 | 5.7197e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.12 Other | | 0.0113 | | | 0.01 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: 532990 ave 532990 max 532990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532990 Ave neighs/atom = 133.2475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605705167085, Press = -0.706874983166448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17454.714 -17454.714 -17628.388 -17628.388 335.98334 335.98334 44208.537 44208.537 -726.78643 -726.78643 51000 -17452.845 -17452.845 -17626.442 -17626.442 335.83424 335.83424 44191.006 44191.006 257.34202 257.34202 Loop time of 101.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.264 hours/ns, 9.828 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 | 101.6 | 101.6 | 101.6 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.02 Output | 6.3039e-05 | 6.3039e-05 | 6.3039e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 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: 533220 ave 533220 max 533220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533220 Ave neighs/atom = 133.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.567346804425, Press = -0.28818274213978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17452.845 -17452.845 -17626.442 -17626.442 335.83424 335.83424 44191.006 44191.006 257.34202 257.34202 52000 -17458.038 -17458.038 -17626.485 -17626.485 325.87221 325.87221 44156.488 44156.488 1474.8815 1474.8815 Loop time of 101.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.214 hours/ns, 9.846 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 | 101.41 | 101.41 | 101.41 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.02 Output | 6.7737e-05 | 6.7737e-05 | 6.7737e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 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: 533062 ave 533062 max 533062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533062 Ave neighs/atom = 133.2655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.560884870409, Press = -1.23278766273828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17458.038 -17458.038 -17626.485 -17626.485 325.87221 325.87221 44156.488 44156.488 1474.8815 1474.8815 53000 -17450.194 -17450.194 -17622.311 -17622.311 332.97113 332.97113 44241.391 44241.391 -1521.1579 -1521.1579 Loop time of 101.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.243 hours/ns, 9.835 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 | 101.52 | 101.52 | 101.52 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.02 Output | 6.6595e-05 | 6.6595e-05 | 6.6595e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 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: 533262 ave 533262 max 533262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533262 Ave neighs/atom = 133.3155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.539656442472, Press = -2.40505477750205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17450.194 -17450.194 -17622.311 -17622.311 332.97113 332.97113 44241.391 44241.391 -1521.1579 -1521.1579 54000 -17452.614 -17452.614 -17619.141 -17619.141 322.15759 322.15759 44246.85 44246.85 -1627.6747 -1627.6747 Loop time of 101.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.207 hours/ns, 9.848 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 | 101.39 | 101.39 | 101.39 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.02 Output | 6.0774e-05 | 6.0774e-05 | 6.0774e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 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: 532592 ave 532592 max 532592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532592 Ave neighs/atom = 133.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.543646836872, Press = 0.0210092230911981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17452.614 -17452.614 -17619.141 -17619.141 322.15759 322.15759 44246.85 44246.85 -1627.6747 -1627.6747 55000 -17456.278 -17456.278 -17628.359 -17628.359 332.90081 332.90081 44166.293 44166.293 919.90064 919.90064 Loop time of 101.335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.149 hours/ns, 9.868 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 | 101.18 | 101.18 | 101.18 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.02 Output | 6.5844e-05 | 6.5844e-05 | 6.5844e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.12 Other | | 0.01122 | | | 0.01 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: 532126 ave 532126 max 532126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532126 Ave neighs/atom = 133.0315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.535951769379, Press = 0.128137780694364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17456.278 -17456.278 -17628.359 -17628.359 332.90081 332.90081 44166.293 44166.293 919.90064 919.90064 56000 -17454.692 -17454.692 -17626.339 -17626.339 332.06272 332.06272 44175.36 44175.36 814.07546 814.07546 Loop time of 101.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.240 hours/ns, 9.836 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 | 101.51 | 101.51 | 101.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.02 Output | 6.4481e-05 | 6.4481e-05 | 6.4481e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.12 Other | | 0.01123 | | | 0.01 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: 533116 ave 533116 max 533116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533116 Ave neighs/atom = 133.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.564375109561, Press = -0.93332596727976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17454.692 -17454.692 -17626.339 -17626.339 332.06272 332.06272 44175.36 44175.36 814.07546 814.07546 57000 -17451.174 -17451.174 -17624.935 -17624.935 336.15265 336.15265 44221.526 44221.526 -866.58315 -866.58315 Loop time of 101.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.251 hours/ns, 9.833 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 | 101.55 | 101.55 | 101.55 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.02 Output | 6.5192e-05 | 6.5192e-05 | 6.5192e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.12 Other | | 0.01116 | | | 0.01 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: 533164 ave 533164 max 533164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533164 Ave neighs/atom = 133.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.600906066537, Press = -1.02980176582891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17451.174 -17451.174 -17624.935 -17624.935 336.15265 336.15265 44221.526 44221.526 -866.58315 -866.58315 58000 -17454.248 -17454.248 -17624.409 -17624.409 329.18753 329.18753 44219.83 44219.83 -897.9653 -897.9653 Loop time of 101.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.257 hours/ns, 9.830 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 | 101.57 | 101.57 | 101.57 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.02 Output | 4.8441e-05 | 4.8441e-05 | 4.8441e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.12 Other | | 0.01049 | | | 0.01 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: 532900 ave 532900 max 532900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532900 Ave neighs/atom = 133.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.659351227236, Press = -0.04212172828718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17454.248 -17454.248 -17624.409 -17624.409 329.18753 329.18753 44219.83 44219.83 -897.9653 -897.9653 59000 -17450.989 -17450.989 -17624.084 -17624.084 334.86307 334.86307 44163.085 44163.085 1525.3948 1525.3948 Loop time of 101.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.265 hours/ns, 9.828 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 | 101.6 | 101.6 | 101.6 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.02 Output | 6.402e-05 | 6.402e-05 | 6.402e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.12 Other | | 0.01045 | | | 0.01 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: 532726 ave 532726 max 532726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532726 Ave neighs/atom = 133.1815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674283763873, Press = 0.171445963417352 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17450.989 -17450.989 -17624.084 -17624.084 334.86307 334.86307 44163.085 44163.085 1525.3948 1525.3948 60000 -17457.124 -17457.124 -17626.112 -17626.112 326.9191 326.9191 44162.295 44162.295 1304.7143 1304.7143 Loop time of 101.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.282 hours/ns, 9.822 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 | 101.66 | 101.66 | 101.66 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.02 Output | 5.861e-05 | 5.861e-05 | 5.861e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.12 Other | | 0.01045 | | | 0.01 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: 532978 ave 532978 max 532978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532978 Ave neighs/atom = 133.2445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.641387793747, Press = -1.23185293238656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17457.124 -17457.124 -17626.112 -17626.112 326.9191 326.9191 44162.295 44162.295 1304.7143 1304.7143 61000 -17453.789 -17453.789 -17623.38 -17623.38 328.08597 328.08597 44226.737 44226.737 -1065.1781 -1065.1781 Loop time of 101.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.253 hours/ns, 9.832 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 | 101.56 | 101.56 | 101.56 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.02 Output | 5.6556e-05 | 5.6556e-05 | 5.6556e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.12 Other | | 0.01044 | | | 0.01 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: 533264 ave 533264 max 533264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533264 Ave neighs/atom = 133.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.642051860008, Press = -1.23988432231564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17453.789 -17453.789 -17623.38 -17623.38 328.08597 328.08597 44226.737 44226.737 -1065.1781 -1065.1781 62000 -17456.695 -17456.695 -17625.645 -17625.645 326.84399 326.84399 44222.067 44222.067 -1156.0704 -1156.0704 Loop time of 101.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.256 hours/ns, 9.831 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 | 101.57 | 101.57 | 101.57 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.02 Output | 6.0283e-05 | 6.0283e-05 | 6.0283e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.12 Other | | 0.01046 | | | 0.01 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: 532778 ave 532778 max 532778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532778 Ave neighs/atom = 133.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605093362144, Press = -0.0809257157920865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17456.695 -17456.695 -17625.645 -17625.645 326.84399 326.84399 44222.067 44222.067 -1156.0704 -1156.0704 63000 -17450.508 -17450.508 -17623.443 -17623.443 334.55405 334.55405 44162.422 44162.422 1660.2473 1660.2473 Loop time of 101.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.235 hours/ns, 9.838 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 | 101.49 | 101.49 | 101.49 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.02 Output | 6.6404e-05 | 6.6404e-05 | 6.6404e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.12 Other | | 0.01047 | | | 0.01 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: 532724 ave 532724 max 532724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532724 Ave neighs/atom = 133.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.614483283591, Press = 0.569835705661744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17450.508 -17450.508 -17623.443 -17623.443 334.55405 334.55405 44162.422 44162.422 1660.2473 1660.2473 64000 -17451.128 -17451.128 -17623.242 -17623.242 332.9653 332.9653 44140.081 44140.081 2612.7653 2612.7653 Loop time of 101.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.225 hours/ns, 9.842 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 | 101.45 | 101.45 | 101.45 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.02 Output | 5.9462e-05 | 5.9462e-05 | 5.9462e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.12 Other | | 0.0105 | | | 0.01 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: 533016 ave 533016 max 533016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533016 Ave neighs/atom = 133.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.597670570823, Press = -1.26524778215296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17451.128 -17451.128 -17623.242 -17623.242 332.9653 332.9653 44140.081 44140.081 2612.7653 2612.7653 65000 -17458.652 -17458.652 -17629.579 -17629.579 330.67029 330.67029 44216.165 44216.165 -1252.1126 -1252.1126 Loop time of 101.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.253 hours/ns, 9.832 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 | 101.56 | 101.56 | 101.56 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.02 Output | 6.2678e-05 | 6.2678e-05 | 6.2678e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.12 Other | | 0.0105 | | | 0.01 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: 533170 ave 533170 max 533170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533170 Ave neighs/atom = 133.2925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585632888624, Press = -0.911972027358669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17458.652 -17458.652 -17629.579 -17629.579 330.67029 330.67029 44216.165 44216.165 -1252.1126 -1252.1126 66000 -17452.284 -17452.284 -17624.354 -17624.354 332.8808 332.8808 44213.235 44213.235 -569.1868 -569.1868 Loop time of 101.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.199 hours/ns, 9.851 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 | 101.36 | 101.36 | 101.36 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.02 Output | 6.3759e-05 | 6.3759e-05 | 6.3759e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.12 Other | | 0.01049 | | | 0.01 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: 532918 ave 532918 max 532918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532918 Ave neighs/atom = 133.2295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.564273219303, Press = -0.111141742397627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17452.284 -17452.284 -17624.354 -17624.354 332.8808 332.8808 44213.235 44213.235 -569.1868 -569.1868 67000 -17456.86 -17456.86 -17627.404 -17627.404 329.92846 329.92846 44172.921 44172.921 727.7604 727.7604 Loop time of 101.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.191 hours/ns, 9.853 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 | 101.33 | 101.33 | 101.33 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.02 Output | 5.6426e-05 | 5.6426e-05 | 5.6426e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.12 Other | | 0.01047 | | | 0.01 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: 532658 ave 532658 max 532658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532658 Ave neighs/atom = 133.1645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569002621062, Press = -0.293646656179019 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17456.86 -17456.86 -17627.404 -17627.404 329.92846 329.92846 44172.921 44172.921 727.7604 727.7604 68000 -17451.648 -17451.648 -17625.279 -17625.279 335.90216 335.90216 44156.509 44156.509 1783.235 1783.235 Loop time of 101.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.231 hours/ns, 9.839 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 | 101.48 | 101.48 | 101.48 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.02 Output | 6.2167e-05 | 6.2167e-05 | 6.2167e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.12 Other | | 0.01047 | | | 0.01 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: 533040 ave 533040 max 533040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533040 Ave neighs/atom = 133.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570010115477, Press = -1.50675670040473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17451.648 -17451.648 -17625.279 -17625.279 335.90216 335.90216 44156.509 44156.509 1783.235 1783.235 69000 -17454.885 -17454.885 -17623.456 -17623.456 326.1112 326.1112 44268.018 44268.018 -2786.4772 -2786.4772 Loop time of 101.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.206 hours/ns, 9.848 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 | 101.39 | 101.39 | 101.39 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.02 Output | 6.4291e-05 | 6.4291e-05 | 6.4291e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.12 Other | | 0.01047 | | | 0.01 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: 533114 ave 533114 max 533114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533114 Ave neighs/atom = 133.2785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.543523256187, Press = -1.29267879819815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17454.885 -17454.885 -17623.456 -17623.456 326.1112 326.1112 44268.018 44268.018 -2786.4772 -2786.4772 70000 -17450.691 -17450.691 -17624.509 -17624.509 336.26099 336.26099 44220.066 44220.066 -784.16237 -784.16237 Loop time of 101.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.209 hours/ns, 9.847 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 | 101.4 | 101.4 | 101.4 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.02 Output | 5.833e-05 | 5.833e-05 | 5.833e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.12 Other | | 0.0105 | | | 0.01 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: 532478 ave 532478 max 532478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532478 Ave neighs/atom = 133.1195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.555659238331, Press = 0.335782162006804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17450.691 -17450.691 -17624.509 -17624.509 336.26099 336.26099 44220.066 44220.066 -784.16237 -784.16237 71000 -17453.916 -17453.916 -17624.852 -17624.852 330.68798 330.68798 44160.19 44160.19 1529.996 1529.996 Loop time of 101.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.249 hours/ns, 9.833 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 | 101.54 | 101.54 | 101.54 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.02 Output | 5.7719e-05 | 5.7719e-05 | 5.7719e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.12 Other | | 0.01049 | | | 0.01 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: 532780 ave 532780 max 532780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532780 Ave neighs/atom = 133.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.580717311688, Press = -0.25134035665082 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17453.916 -17453.916 -17624.852 -17624.852 330.68798 330.68798 44160.19 44160.19 1529.996 1529.996 72000 -17450.353 -17450.353 -17624.683 -17624.683 337.25139 337.25139 44203.279 44203.279 -100.00056 -100.00056 Loop time of 101.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.220 hours/ns, 9.843 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 | 101.44 | 101.44 | 101.44 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.02 Output | 6.924e-05 | 6.924e-05 | 6.924e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.12 Other | | 0.01049 | | | 0.01 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: 533058 ave 533058 max 533058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533058 Ave neighs/atom = 133.2645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620892208616, Press = -0.956638262925407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17450.353 -17450.353 -17624.683 -17624.683 337.25139 337.25139 44203.279 44203.279 -100.00056 -100.00056 73000 -17453.703 -17453.703 -17623.037 -17623.037 327.58891 327.58891 44237.387 44237.387 -1414.6473 -1414.6473 Loop time of 101.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.270 hours/ns, 9.826 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 | 101.62 | 101.62 | 101.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 0.02 Output | 6.8899e-05 | 6.8899e-05 | 6.8899e-05 | 0.0 | 0.00 Modify | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.12 Other | | 0.01053 | | | 0.01 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: 532842 ave 532842 max 532842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532842 Ave neighs/atom = 133.2105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634897005931, Press = -0.494196597209597 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17453.703 -17453.703 -17623.037 -17623.037 327.58891 327.58891 44237.387 44237.387 -1414.6473 -1414.6473 74000 -17452.912 -17452.912 -17626.346 -17626.346 335.51845 335.51845 44190.281 44190.281 322.51201 322.51201 Loop time of 101.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.214 hours/ns, 9.845 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 | 101.42 | 101.42 | 101.42 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.02 Output | 6.0113e-05 | 6.0113e-05 | 6.0113e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.12 Other | | 0.01054 | | | 0.01 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: 532782 ave 532782 max 532782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532782 Ave neighs/atom = 133.1955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675306728079, Press = 0.91068570595207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17452.912 -17452.912 -17626.346 -17626.346 335.51845 335.51845 44190.281 44190.281 322.51201 322.51201 75000 -17448.405 -17448.405 -17623.891 -17623.891 339.48854 339.48854 44143.578 44143.578 2500.5197 2500.5197 Loop time of 101.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.257 hours/ns, 9.830 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 | 101.57 | 101.57 | 101.57 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.02 Output | 7.1864e-05 | 7.1864e-05 | 7.1864e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.12 Other | | 0.01052 | | | 0.01 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: 533144 ave 533144 max 533144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533144 Ave neighs/atom = 133.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693470573651, Press = -0.405554132515955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17448.405 -17448.405 -17623.891 -17623.891 339.48854 339.48854 44143.578 44143.578 2500.5197 2500.5197 76000 -1745-17477.352 -17477.352 -17638.328 -17638.328 311.41936 311.41936 44188.472 44188.472 -1114.6178 -1114.6178 Loop time of 101.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.241 hours/ns, 9.836 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 | 101.52 | 101.52 | 101.52 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.02 Output | 0.00010816 | 0.00010816 | 0.00010816 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.12 Other | | 0.01073 | | | 0.01 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: 533394 ave 533394 max 533394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533394 Ave neighs/atom = 133.3485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.54141726664, Press = -0.466762132700374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17477.352 -17477.352 -17638.328 -17638.328 311.41936 311.41936 44188.472 44188.472 -1114.6178 -1114.6178 77000 -17475.55 -17475.55 -17636.888 -17636.888 312.12038 312.12038 44177.974 44177.974 -544.96089 -544.96089 Loop time of 101.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.278 hours/ns, 9.823 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 | 101.65 | 101.65 | 101.65 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.02 Output | 5.6857e-05 | 5.6857e-05 | 5.6857e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.12 Other | | 0.01081 | | | 0.01 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: 533588 ave 533588 max 533588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533588 Ave neighs/atom = 133.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.526943600956, Press = -0.358273564618864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17475.55 -17475.55 -17636.888 -17636.888 312.12038 312.12038 44177.974 44177.974 -544.96089 -544.96089 78000 -17474.893 -17474.893 -17636.767 -17636.767 313.15726 313.15726 44178.551 44178.551 -567.42228 -567.42228 Loop time of 101.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.219 hours/ns, 9.844 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 | 101.43 | 101.43 | 101.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.02 Output | 5.9932e-05 | 5.9932e-05 | 5.9932e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.12 Other | | 0.01081 | | | 0.01 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: 533608 ave 533608 max 533608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533608 Ave neighs/atom = 133.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493081906716, Press = -0.238565631732717 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17474.893 -17474.893 -17636.767 -17636.767 313.15726 313.15726 44178.551 44178.551 -567.42228 -567.42228 79000 -17475.438 -17475.438 -17637.042 -17637.042 312.63439 312.63439 44170.073 44170.073 -224.14527 -224.14527 Loop time of 101.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.272 hours/ns, 9.825 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 | 101.62 | 101.62 | 101.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.02 Output | 4.264e-05 | 4.264e-05 | 4.264e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.12 Other | | 0.01061 | | | 0.01 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: 533556 ave 533556 max 533556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533556 Ave neighs/atom = 133.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491039566738, Press = -0.164021190021936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17475.438 -17475.438 -17637.042 -17637.042 312.63439 312.63439 44170.073 44170.073 -224.14527 -224.14527 80000 -17471.392 -17471.392 -17636.1 -17636.1 318.64046 318.64046 44174.251 44174.251 -240.18358 -240.18358 Loop time of 101.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.264 hours/ns, 9.828 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 | 101.6 | 101.6 | 101.6 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.02 Output | 5.5624e-05 | 5.5624e-05 | 5.5624e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.12 Other | | 0.01061 | | | 0.01 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: 533732 ave 533732 max 533732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533732 Ave neighs/atom = 133.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.477878936983, Press = -0.136125435040772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17471.392 -17471.392 -17636.1 -17636.1 318.64046 318.64046 44174.251 44174.251 -240.18358 -240.18358 81000 -17478.851 -17478.851 -17639.564 -17639.564 310.91023 310.91023 44161.062 44161.062 -166.2486 -166.2486 Loop time of 101.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.257 hours/ns, 9.830 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 | 101.57 | 101.57 | 101.57 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.02 Output | 5.2889e-05 | 5.2889e-05 | 5.2889e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.12 Other | | 0.01073 | | | 0.01 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: 533496 ave 533496 max 533496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533496 Ave neighs/atom = 133.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453719802723, Press = 0.10327338296407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17478.851 -17478.851 -17639.564 -17639.564 310.91023 310.91023 44161.062 44161.062 -166.2486 -166.2486 82000 -17470.568 -17470.568 -17635.249 -17635.249 318.58599 318.58599 44146.857 44146.857 931.50541 931.50541 Loop time of 101.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.248 hours/ns, 9.834 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 | 101.54 | 101.54 | 101.54 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.02 Output | 5.2509e-05 | 5.2509e-05 | 5.2509e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.12 Other | | 0.01065 | | | 0.01 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: 533652 ave 533652 max 533652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533652 Ave neighs/atom = 133.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437037698668, Press = 0.294708329916408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal p v_T_metal Volume v_V_metal Press v_P_metal 82000 -17450.534 -17450.534 -17621.232 -17621.232 330.22719 330.22719 44182.763 44182.763 1023.1173 1023.1173 83000 -17452.733 -17452.733 -17628.697 -17628.697 340.41487 340.41487 44172.284 44172.284 868.22326 868.22326 Loop time of 101.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.259 hours/ns, 9.830 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 | 101.58 | 101.58 | 101.58 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.02 Output | 6.8278e-05 | 6.8278e-05 | 6.8278e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.12 Other | | 0.01062 | | | 0.01 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: 532876 ave 532876 max 532876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532876 Ave neighs/atom = 133.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758772983464, Press = -0.551286016650929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17452.733 -17452.733 -17628.697 -17628.697 340.41487 340.41487 44172.284 44172.284 868.22326 868.22326 84000 -17454.093 -17454.093 -17624.084 -17624.084 328.85982 328.85982 44242.27 44242.27 -1664.3663 -1664.3663 Loop time of 101.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.270 hours/ns, 9.826 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 | 101.62 | 101.62 | 101.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.02 Output | 5.1978e-05 | 5.1978e-05 | 5.1978e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.12 Other | | 0.01062 | | | 0.01 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: 533188 ave 533188 max 533188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533188 Ave neighs/atom = 133.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748364602031, Press = -1.13345649971872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17454.093 -17454.093 -17624.084 -17624.084 328.85982 328.85982 44242.27 44242.27 -1664.3663 -1664.3663 85000 -17454.142 -17454.142 -17628.338 -17628.338 336.99475 336.99475 44255.041 44255.041 -2582.0528 -2582.0528 Loop time of 101.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.308 hours/ns, 9.813 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 | 101.76 | 101.76 | 101.76 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.02 Output | 5.7328e-05 | 5.7328e-05 | 5.7328e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.12 Other | | 0.01062 | | | 0.01 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: 532868 ave 532868 max 532868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532868 Ave neighs/atom = 133.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744002038325, Press = 0.32145321692045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17454.142 -17454.142 -17628.338 -17628.338 336.99475 336.99475 44255.041 44255.041 -2582.0528 -2582.0528 86000 -17450.002 -17450.002 -17622.571 -17622.571 333.8475 333.8475 44171.963 44171.963 1440.2915 1440.2915 Loop time of 101.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.269 hours/ns, 9.826 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 | 101.61 | 101.61 | 101.61 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.02 Output | 5.0234e-05 | 5.0234e-05 | 5.0234e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.12 Other | | 0.01062 | | | 0.01 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: 532764 ave 532764 max 532764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532764 Ave neighs/atom = 133.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744890136346, Press = 0.323537373964202 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17450.002 -17450.002 -17622.571 -17622.571 333.8475 333.8475 44171.963 44171.963 1440.2915 1440.2915 87000 -17453.963 -17453.963 -17629.172 -17629.172 338.95446 338.95446 44163.878 44163.878 1155.7803 1155.7803 Loop time of 101.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.280 hours/ns, 9.822 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 | 101.66 | 101.66 | 101.66 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.02 Output | 5.2008e-05 | 5.2008e-05 | 5.2008e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.12 Other | | 0.01062 | | | 0.01 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: 532952 ave 532952 max 532952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532952 Ave neighs/atom = 133.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747897726059, Press = -0.667614448934508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17453.963 -17453.963 -17629.172 -17629.172 338.95446 338.95446 44163.878 44163.878 1155.7803 1155.7803 88000 -17449.968 -17449.968 -17624.956 -17624.956 338.52682 338.52682 44235.085 44235.085 -1432.286 -1432.286 Loop time of 101.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.251 hours/ns, 9.832 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 | 101.55 | 101.55 | 101.55 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.02 Output | 6.2407e-05 | 6.2407e-05 | 6.2407e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.12 Other | | 0.01055 | | | 0.01 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: 533582 ave 533582 max 533582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533582 Ave neighs/atom = 133.3955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758951626915, Press = -0.67684457025605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17449.968 -17449.968 -17624.956 -17624.956 338.52682 338.52682 44235.085 44235.085 -1432.286 -1432.286 89000 -17453.127 -17453.127 -17623.446 -17623.446 329.49335 329.49335 44221.428 44221.428 -753.90365 -753.90365 Loop time of 101.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.196 hours/ns, 9.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.35 | 101.35 | 101.35 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.02 Output | 5.6075e-05 | 5.6075e-05 | 5.6075e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.12 Other | | 0.01054 | | | 0.01 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: 532756 ave 532756 max 532756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532756 Ave neighs/atom = 133.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769135842335, Press = 0.121856934032783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17453.127 -17453.127 -17623.446 -17623.446 329.49335 329.49335 44221.428 44221.428 -753.90365 -753.90365 90000 -17448.998 -17448.998 -17625.917 -17625.917 342.26195 342.26195 44160.92 44160.92 1563.9752 1563.9752 Loop time of 101.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.211 hours/ns, 9.847 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.41 | 101.41 | 101.41 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.02 Output | 5.6746e-05 | 5.6746e-05 | 5.6746e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.12 Other | | 0.01053 | | | 0.01 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: 532884 ave 532884 max 532884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532884 Ave neighs/atom = 133.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798974905133, Press = 0.0420735117081092 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17448.998 -17448.998 -17625.917 -17625.917 342.26195 342.26195 44160.92 44160.92 1563.9752 1563.9752 91000 -17456.246 -17456.246 -17627.022 -17627.022 330.37846 330.37846 44150.636 44150.636 1710.673 1710.673 Loop time of 101.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.218 hours/ns, 9.844 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.02 Output | 7.3147e-05 | 7.3147e-05 | 7.3147e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.12 Other | | 0.01056 | | | 0.01 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: 533196 ave 533196 max 533196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533196 Ave neighs/atom = 133.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804248311763, Press = -1.27437814921285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17456.246 -17456.246 -17627.022 -17627.022 330.37846 330.37846 44150.636 44150.636 1710.673 1710.673 92000 -17452.311 -17452.311 -17627.327 -17627.327 338.58001 338.58001 44257.621 44257.621 -2551.9821 -2551.9821 Loop time of 101.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.229 hours/ns, 9.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.47 | 101.47 | 101.47 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.02 Output | 6.4801e-05 | 6.4801e-05 | 6.4801e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.12 Other | | 0.01056 | | | 0.01 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: 533222 ave 533222 max 533222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533222 Ave neighs/atom = 133.3055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812621897786, Press = -0.5537329059842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17452.311 -17452.311 -17627.327 -17627.327 338.58001 338.58001 44257.621 44257.621 -2551.9821 -2551.9821 93000 -17454.672 -17454.672 -17625.447 -17625.447 330.37594 330.37594 44208.811 44208.811 -480.78234 -480.78234 Loop time of 101.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.162 hours/ns, 9.864 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.23 | 101.23 | 101.23 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.02 Output | 5.8771e-05 | 5.8771e-05 | 5.8771e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.12 Other | | 0.01052 | | | 0.01 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: 532812 ave 532812 max 532812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532812 Ave neighs/atom = 133.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822013556435, Press = 0.27419778236705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17454.672 -17454.672 -17625.447 -17625.447 330.37594 330.37594 44208.811 44208.811 -480.78234 -480.78234 94000 -17452.434 -17452.434 -17626.87 -17626.87 337.45733 337.45733 44173.496 44173.496 946.64557 946.64557 Loop time of 101.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.225 hours/ns, 9.841 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.46 | 101.46 | 101.46 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021452 | 0.021452 | 0.021452 | 0.0 | 0.02 Output | 7.3207e-05 | 7.3207e-05 | 7.3207e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.12 Other | | 0.0106 | | | 0.01 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: 532958 ave 532958 max 532958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532958 Ave neighs/atom = 133.2395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847118782993, Press = -0.0294278152607543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17452.434 -17452.434 -17626.87 -17626.87 337.45733 337.45733 44173.496 44173.496 946.64557 946.64557 95000 -17455.028 -17455.028 -17625.638 -17625.638 330.05621 330.05621 44179.062 44179.062 781.20662 781.20662 Loop time of 101.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.254 hours/ns, 9.832 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.56 | 101.56 | 101.56 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.02 Output | 6.9791e-05 | 6.9791e-05 | 6.9791e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.12 Other | | 0.01055 | | | 0.01 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: 533196 ave 533196 max 533196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533196 Ave neighs/atom = 133.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862266350325, Press = -0.653423747634907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17455.028 -17455.028 -17625.638 -17625.638 330.05621 330.05621 44179.062 44179.062 781.20662 781.20662 96000 -17451.374 -17451.374 -17624.471 -17624.471 334.86761 334.86761 44276.856 44276.856 -3111.3722 -3111.3722 Loop time of 101.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.241 hours/ns, 9.836 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.51 | 101.51 | 101.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.02 Output | 5.4482e-05 | 5.4482e-05 | 5.4482e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.12 Other | | 0.01059 | | | 0.01 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: 533212 ave 533212 max 533212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533212 Ave neighs/atom = 133.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883154822588, Press = -0.646505152450592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17451.374 -17451.374 -17624.471 -17624.471 334.86761 334.86761 44276.856 44276.856 -3111.3722 -3111.3722 97000 -17447.019 -17447.019 -17621.404 -17621.404 337.36063 337.36063 44221.789 44221.789 -520.98977 -520.98977 Loop time of 101.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.196 hours/ns, 9.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.35 | 101.35 | 101.35 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.02 Output | 5.295e-05 | 5.295e-05 | 5.295e-05 | 0.0 | 0.00 Modify | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.12 Other | | 0.01054 | | | 0.01 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: 532758 ave 532758 max 532758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532758 Ave neighs/atom = 133.1895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88597848686, Press = 0.649853510681009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17447.019 -17447.019 -17621.404 -17621.404 337.36063 337.36063 44221.789 44221.789 -520.98977 -520.98977 98000 -17453.631 -17453.631 -17626.261 -17626.261 333.96514 333.96514 44173.004 44173.004 906.12673 906.12673 Loop time of 101.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.207 hours/ns, 9.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.39 | 101.39 | 101.39 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 0.02 Output | 5.6566e-05 | 5.6566e-05 | 5.6566e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.12 Other | | 0.01053 | | | 0.01 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: 532742 ave 532742 max 532742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532742 Ave neighs/atom = 133.1855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909424117787, Press = -0.0455867133799855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17453.631 -17453.631 -17626.261 -17626.261 333.96514 333.96514 44173.004 44173.004 906.12673 906.12673 99000 -17448.416 -17448.416 -17621.387 -17621.387 334.62315 334.62315 44195.705 44195.705 565.52695 565.52695 Loop time of 101.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.263 hours/ns, 9.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.59 | 101.59 | 101.59 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.02 Output | 4.819e-05 | 4.819e-05 | 4.819e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.12 Other | | 0.01058 | | | 0.01 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: 533134 ave 533134 max 533134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533134 Ave neighs/atom = 133.2835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920466635302, Press = -0.36172217990749 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17448.416 -17448.416 -17621.387 -17621.387 334.62315 334.62315 44195.705 44195.705 565.52695 565.52695 100000 -17453.201 -17453.201 -17624.636 -17624.636 331.65192 331.65192 44222.135 44222.135 -991.73664 -991.73664 Loop time of 101.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.241 hours/ns, 9.836 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.51 | 101.51 | 101.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.02 Output | 5.1617e-05 | 5.1617e-05 | 5.1617e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.12 Other | | 0.01055 | | | 0.01 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: 532854 ave 532854 max 532854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532854 Ave neighs/atom = 133.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942236540716, Press = -0.241629304004139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17453.201 -17453.201 -17624.636 -17624.636 331.65192 331.65192 44222.135 44222.135 -991.73664 -991.73664 101000 -17453.893 -17453.893 -17626.152 -17626.152 333.2469 333.2469 44206.047 44206.047 -389.3059 -389.3059 Loop time of 101.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.271 hours/ns, 9.825 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.62 | 101.62 | 101.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.02 Output | 5.6957e-05 | 5.6957e-05 | 5.6957e-05 | 0.0 | 0.00 Modify | 0.12382 | 0.12382 | 0.12382 | 0.0 | 0.12 Other | | 0.01059 | | | 0.01 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: 532806 ave 532806 max 532806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532806 Ave neighs/atom = 133.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933757264221, Press = 0.618520202149057 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17453.893 -17453.893 -17626.152 -17626.152 333.2469 333.2469 44206.047 44206.047 -389.3059 -389.3059 102000 -17456.372 -17456.372 -17626.092 -17626.092 328.33528 328.33528 44121.446 44121.446 3087.1262 3087.1262 Loop time of 101.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.250 hours/ns, 9.833 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.55 | 101.55 | 101.55 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 0.02 Output | 5.7378e-05 | 5.7378e-05 | 5.7378e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.12 Other | | 0.01055 | | | 0.01 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: 533040 ave 533040 max 533040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533040 Ave neighs/atom = 133.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930004959056, Press = 0.0741467331674421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17456.372 -17456.372 -17626.092 -17626.092 328.33528 328.33528 44121.446 44121.446 3087.1262 3087.1262 103000 -17454.261 -17454.261 -17625.675 -17625.675 331.61269 331.61269 44189.732 44189.732 261.67002 261.67002 Loop time of 101.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.182 hours/ns, 9.857 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.3 | 101.3 | 101.3 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.02 Output | 5.0494e-05 | 5.0494e-05 | 5.0494e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.12 Other | | 0.01056 | | | 0.01 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: 533428 ave 533428 max 533428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533428 Ave neighs/atom = 133.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906580528434, Press = -0.754527743988942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17454.261 -17454.261 -17625.675 -17625.675 331.61269 331.61269 44189.732 44189.732 261.67002 261.67002 104000 -17455.745 -17455.745 -17625.806 -17625.806 328.99464 328.99464 44238.779 44238.779 -1868.2637 -1868.2637 Loop time of 101.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.191 hours/ns, 9.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.33 | 101.33 | 101.33 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.02 Output | 5.7518e-05 | 5.7518e-05 | 5.7518e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.12 Other | | 0.01056 | | | 0.01 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: 533132 ave 533132 max 533132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533132 Ave neighs/atom = 133.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913988106652, Press = -0.144312406800096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17455.745 -17455.745 -17625.806 -17625.806 328.99464 328.99464 44238.779 44238.779 -1868.2637 -1868.2637 105000 -17450.791 -17450.791 -17627.397 -17627.397 341.65492 341.65492 44200.438 44200.438 -269.68712 -269.68712 Loop time of 101.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.196 hours/ns, 9.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.35 | 101.35 | 101.35 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 0.02 Output | 5.9451e-05 | 5.9451e-05 | 5.9451e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.12 Other | | 0.01056 | | | 0.01 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: 532698 ave 532698 max 532698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532698 Ave neighs/atom = 133.1745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927625781869, Press = 0.304252888540011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17450.791 -17450.791 -17627.397 -17627.397 341.65492 341.65492 44200.438 44200.438 -269.68712 -269.68712 106000 -17453.9 -17453.9 -17625.09 -17625.09 331.17794 331.17794 44158.124 44158.124 1626.5947 1626.5947 Loop time of 101.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.302 hours/ns, 9.815 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.73 | 101.73 | 101.73 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.02 Output | 5.5454e-05 | 5.5454e-05 | 5.5454e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.12 Other | | 0.0106 | | | 0.01 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: 533128 ave 533128 max 533128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533128 Ave neighs/atom = 133.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95221067406, Press = -0.238118688963927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17453.9 -17453.9 -17625.09 -17625.09 331.17794 331.17794 44158.124 44158.124 1626.5947 1626.5947 107000 -17446.294 -17446.294 -17620.178 -17620.178 336.3916 336.3916 44223.304 44223.304 -529.38494 -529.38494 Loop time of 101.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.242 hours/ns, 9.835 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.52 | 101.52 | 101.52 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.02 Output | 0.00013989 | 0.00013989 | 0.00013989 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.12 Other | | 0.01056 | | | 0.01 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: 533288 ave 533288 max 533288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533288 Ave neighs/atom = 133.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963749850455, Press = -0.627432076157927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17446.294 -17446.294 -17620.178 -17620.178 336.3916 336.3916 44223.304 44223.304 -529.38494 -529.38494 108000 -17455.553 -17455.553 -17626.039 -17626.039 329.81696 329.81696 44262.803 44262.803 -2800.6097 -2800.6097 Loop time of 101.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.228 hours/ns, 9.841 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.47 | 101.47 | 101.47 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.02 Output | 5.1466e-05 | 5.1466e-05 | 5.1466e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.12 Other | | 0.01061 | | | 0.01 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: 532736 ave 532736 max 532736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532736 Ave neighs/atom = 133.184 Neighbor list builds = 0 Dangerous builds = 0 44198.032394818 LAMMPS calculation completed