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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2081218568 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_444394830472_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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.4031 4217.4031 1000 -17449.781 -17449.781 -17622.459 -17622.459 334.05733 334.05733 44046.904 44046.904 -1388.2897 -1388.2897 Loop time of 33.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.263 hours/ns, 29.988 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.195 | 33.195 | 33.195 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.07 Output | 0.00019462 | 0.00019462 | 0.00019462 | 0.0 | 0.00 Modify | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.35 Other | | 0.01108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17449.781 -17449.781 -17622.459 -17622.459 334.05733 334.05733 44046.904 44046.904 -1388.2897 -1388.2897 2000 -17450.519 -17450.519 -17624.209 -17624.209 336.01454 336.01454 44009.053 44009.053 -188.14654 -188.14654 Loop time of 36.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.272 hours/ns, 27.041 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.831 | 36.831 | 36.831 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 0.06 Output | 6.3839e-05 | 6.3839e-05 | 6.3839e-05 | 0.0 | 0.00 Modify | 0.11742 | 0.11742 | 0.11742 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314906 ave 314906 max 314906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314906 Ave neighs/atom = 78.7265 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17450.519 -17450.519 -17624.209 -17624.209 336.01454 336.01454 44009.053 44009.053 -188.14654 -188.14654 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 Loop time of 37.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.320 hours/ns, 26.918 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 | 37.001 | 37.001 | 37.001 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 0.06 Output | 3.3703e-05 | 3.3703e-05 | 3.3703e-05 | 0.0 | 0.00 Modify | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.32 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314934 ave 314934 max 314934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314934 Ave neighs/atom = 78.7335 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17460.399 -17460.399 -17630.163 -17630.163 328.42007 328.42007 43993.339 43993.339 350.39276 350.39276 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 Loop time of 37.291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.359 hours/ns, 26.816 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 | 37.142 | 37.142 | 37.142 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.06 Output | 6.5733e-05 | 6.5733e-05 | 6.5733e-05 | 0.0 | 0.00 Modify | 0.11722 | 0.11722 | 0.11722 | 0.0 | 0.31 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314914 ave 314914 max 314914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314914 Ave neighs/atom = 78.7285 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17452.458 -17452.458 -17624.328 -17624.328 332.4944 332.4944 44022.589 44022.589 -554.07669 -554.07669 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 Loop time of 37.2447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.849 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 | 37.095 | 37.095 | 37.095 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.06 Output | 4.9073e-05 | 4.9073e-05 | 4.9073e-05 | 0.0 | 0.00 Modify | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.32 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314944 ave 314944 max 314944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314944 Ave neighs/atom = 78.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.248612436296, Press = 440.701901333939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17452.106 -17452.106 -17627.367 -17627.367 339.05361 339.05361 43994.28 43994.28 537.20451 537.20451 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.85764 -71.85764 Loop time of 37.2035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.334 hours/ns, 26.879 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 | 37.051 | 37.051 | 37.051 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021469 | 0.021469 | 0.021469 | 0.0 | 0.06 Output | 2.9345e-05 | 2.9345e-05 | 2.9345e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.33 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314970 ave 314970 max 314970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314970 Ave neighs/atom = 78.7425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364276047698, Press = -28.0718459423397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17458.012 -17458.012 -17630.123 -17630.123 332.95955 332.95955 44003.222 44003.222 -71.85764 -71.85764 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 Loop time of 37.2225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.340 hours/ns, 26.865 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 | 37.07 | 37.07 | 37.07 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.06 Output | 4.0516e-05 | 4.0516e-05 | 4.0516e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.32 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314874 ave 314874 max 314874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314874 Ave neighs/atom = 78.7185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489523002672, Press = 30.5771099912847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17453.221 -17453.221 -17625.918 -17625.918 334.09384 334.09384 44046.927 44046.927 -1661.179 -1661.179 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4718 3012.4718 Loop time of 37.1961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.332 hours/ns, 26.885 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 | 37.043 | 37.043 | 37.043 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.06 Output | 4.0536e-05 | 4.0536e-05 | 4.0536e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314902 ave 314902 max 314902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314902 Ave neighs/atom = 78.7255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117919501494, Press = 8.41768342376989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17454.175 -17454.175 -17624.516 -17624.516 329.53777 329.53777 43929.781 43929.781 3012.4718 3012.4718 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.56038 -840.56038 Loop time of 37.1756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.327 hours/ns, 26.899 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 | 37.023 | 37.023 | 37.023 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.06 Output | 2.9476e-05 | 2.9476e-05 | 2.9476e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.33 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315234 ave 315234 max 315234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315234 Ave neighs/atom = 78.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766894589756, Press = -4.28758438090977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.47 -17459.47 -17629.664 -17629.664 329.25194 329.25194 44019.035 44019.035 -840.56038 -840.56038 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35472 334.35472 44010.511 44010.511 -337.53491 -337.53491 Loop time of 37.1794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.328 hours/ns, 26.897 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 | 37.027 | 37.027 | 37.027 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 0.06 Output | 4.1709e-05 | 4.1709e-05 | 4.1709e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314830 ave 314830 max 314830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314830 Ave neighs/atom = 78.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903847418484, Press = 9.7992133022658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17455.077 -17455.077 -17627.909 -17627.909 334.35472 334.35472 44010.511 44010.511 -337.53491 -337.53491 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09306 338.09306 43966.313 43966.313 1657.6032 1657.6032 Loop time of 37.2087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.336 hours/ns, 26.875 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 | 37.056 | 37.056 | 37.056 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.06 Output | 2.9406e-05 | 2.9406e-05 | 2.9406e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.32 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314892 ave 314892 max 314892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314892 Ave neighs/atom = 78.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992297728023, Press = 2.6847202156339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17452.544 -17452.544 -17627.308 -17627.308 338.09306 338.09306 43966.313 43966.313 1657.6032 1657.6032 12000 -17449.342 -17449.342 -17627.208 -17627.208 344.09304 344.09304 44041.322 44041.322 -1445.9946 -1445.9946 Loop time of 37.2536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.843 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 | 37.1 | 37.1 | 37.1 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.06 Output | 4.5606e-05 | 4.5606e-05 | 4.5606e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315050 ave 315050 max 315050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315050 Ave neighs/atom = 78.7625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983630800826, Press = -4.82356509887506 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17449.342 -17449.342 -17627.208 -17627.208 344.09304 344.09304 44041.322 44041.322 -1445.9946 -1445.9946 13000 -17454.935 -17454.935 -17629.023 -17629.023 336.78412 336.78412 44025.094 44025.094 -1013.3517 -1013.3517 Loop time of 37.273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.354 hours/ns, 26.829 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 | 37.12 | 37.12 | 37.12 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.06 Output | 4.8571e-05 | 4.8571e-05 | 4.8571e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314804 ave 314804 max 314804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314804 Ave neighs/atom = 78.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.348750540005, Press = 9.72932858538596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17454.935 -17454.935 -17629.023 -17629.023 336.78412 336.78412 44025.094 44025.094 -1013.3517 -1013.3517 14000 -17445.431 -17445.431 -17626.378 -17626.378 350.05435 350.05435 43944.343 43944.343 2567.2522 2567.2522 Loop time of 37.2828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.356 hours/ns, 26.822 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 | 37.129 | 37.129 | 37.129 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.06 Output | 6.1335e-05 | 6.1335e-05 | 6.1335e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.32 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314806 ave 314806 max 314806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314806 Ave neighs/atom = 78.7015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439987162465, Press = 2.00102993632266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17445.431 -17445.431 -17626.378 -17626.378 350.05435 350.05435 43944.343 43944.343 2567.2522 2567.2522 15000 -17457.118 -17457.118 -17632.32 -17632.32 338.94025 338.94025 44040.706 44040.706 -1655.5784 -1655.5784 Loop time of 37.3088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.364 hours/ns, 26.803 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 | 37.156 | 37.156 | 37.156 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.06 Output | 4.242e-05 | 4.242e-05 | 4.242e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.32 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315272 ave 315272 max 315272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315272 Ave neighs/atom = 78.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572438609911, Press = -1.83481940670656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17457.118 -17457.118 -17632.32 -17632.32 338.94025 338.94025 44040.706 44040.706 -1655.5784 -1655.5784 16000 -17458.647 -17458.647 -17627.453 -17627.453 326.56808 326.56808 44002.688 44002.688 -60.746023 -60.746023 Loop time of 37.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.355 hours/ns, 26.826 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 | 37.124 | 37.124 | 37.124 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.06 Output | 3.0106e-05 | 3.0106e-05 | 3.0106e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.33 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314780 ave 314780 max 314780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314780 Ave neighs/atom = 78.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433009986394, Press = 5.43982278895687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17458.647 -17458.647 -17627.453 -17627.453 326.56808 326.56808 44002.688 44002.688 -60.746023 -60.746023 17000 -17452.655 -17452.655 -17625.202 -17625.202 333.80475 333.80475 43982.919 43982.919 821.10721 821.10721 Loop time of 37.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 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 | 37.161 | 37.161 | 37.161 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.06 Output | 4.0927e-05 | 4.0927e-05 | 4.0927e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.32 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314964 ave 314964 max 314964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314964 Ave neighs/atom = 78.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331397866165, Press = -0.360188049190092 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17452.655 -17452.655 -17625.202 -17625.202 333.80475 333.80475 43982.919 43982.919 821.10721 821.10721 18000 -17457.854 -17457.854 -17629.185 -17629.185 331.45148 331.45148 44021.813 44021.813 -775.26312 -775.26312 Loop time of 37.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.353 hours/ns, 26.830 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 | 37.119 | 37.119 | 37.119 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.06 Output | 2.9575e-05 | 2.9575e-05 | 2.9575e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315052 ave 315052 max 315052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315052 Ave neighs/atom = 78.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318073005017, Press = 1.40781363145996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17457.854 -17457.854 -17629.185 -17629.185 331.45148 331.45148 44021.813 44021.813 -775.26312 -775.26312 19000 -17451.302 -17451.302 -17626.244 -17626.244 338.43738 338.43738 43989.076 43989.076 643.49649 643.49649 Loop time of 37.2321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.342 hours/ns, 26.859 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 | 37.079 | 37.079 | 37.079 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.06 Output | 2.9044e-05 | 2.9044e-05 | 2.9044e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.33 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314870 ave 314870 max 314870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314870 Ave neighs/atom = 78.7175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381023918333, Press = 1.91622228989854 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17451.302 -17451.302 -17626.244 -17626.244 338.43738 338.43738 43989.076 43989.076 643.49649 643.49649 20000 -17452.227 -17452.227 -17623.497 -17623.497 331.33366 331.33366 44033.175 44033.175 -913.86503 -913.86503 Loop time of 37.2617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.350 hours/ns, 26.837 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 | 37.108 | 37.108 | 37.108 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.06 Output | 4.1669e-05 | 4.1669e-05 | 4.1669e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.33 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315000 ave 315000 max 315000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315000 Ave neighs/atom = 78.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336910703401, Press = -2.30005685171523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.227 -17452.227 -17623.497 -17623.497 331.33366 331.3 44025.941 44025.941 -1367.7083 -1367.7083 21000 -17473.012 -17473.012 -17635.98 -17635.98 315.27256 315.27256 44015.488 44015.488 -1081.154 -1081.154 Loop time of 36.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.049 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 | 36.816 | 36.816 | 36.816 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.06 Output | 4.0226e-05 | 4.0226e-05 | 4.0226e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314688 ave 314688 max 314688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314688 Ave neighs/atom = 78.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500927998902, Press = 4.44311264176764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17473.012 -17473.012 -17635.98 -17635.98 315.27256 315.27256 44015.488 44015.488 -1081.154 -1081.154 22000 -17473.813 -17473.813 -17637.05 -17637.05 315.79201 315.79201 43948.976 43948.976 1535.4593 1535.4593 Loop time of 36.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.275 hours/ns, 27.034 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 | 36.838 | 36.838 | 36.838 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.06 Output | 4.3893e-05 | 4.3893e-05 | 4.3893e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314820 ave 314820 max 314820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314820 Ave neighs/atom = 78.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545037521629, Press = 4.5141905597678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17473.813 -17473.813 -17637.05 -17637.05 315.79201 315.79201 43948.976 43948.976 1535.4593 1535.4593 23000 -17470.344 -17470.344 -17633.245 -17633.245 315.14348 315.14348 43963.593 43963.593 1184.2079 1184.2079 Loop time of 37.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.294 hours/ns, 26.984 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 | 36.906 | 36.906 | 36.906 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.06 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314942 ave 314942 max 314942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314942 Ave neighs/atom = 78.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606047532609, Press = 1.10698226474013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.344 -17470.344 -17633.245 -17633.245 315.14348 315.14348 43963.593 43963.593 1184.2079 1184.2079 24000 -17469.02 -17469.02 -17633.742 -17633.742 318.66595 318.66595 43995.607 43995.607 -242.76075 -242.76075 Loop time of 37.0354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 27.001 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 | 36.882 | 36.882 | 36.882 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.06 Output | 3.9134e-05 | 3.9134e-05 | 3.9134e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314900 ave 314900 max 314900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314900 Ave neighs/atom = 78.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58710098958, Press = 0.488702289546751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17469.02 -17469.02 -17633.742 -17633.742 318.66595 318.66595 43995.607 43995.607 -242.76075 -242.76075 25000 -17475.819 -17475.819 -17635.819 -17635.819 309.53056 309.53056 43999.408 43999.408 -688.48265 -688.48265 Loop time of 37.0545 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.987 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.902 | 36.902 | 36.902 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.06 Output | 2.9466e-05 | 2.9466e-05 | 2.9466e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314968 ave 314968 max 314968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314968 Ave neighs/atom = 78.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.683790921593, Press = 0.761205193899889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17475.819 -17475.819 -17635.819 -17635.819 309.53056 309.53056 43999.408 43999.408 -688.48265 -688.48265 26000 -17475.33 -17475.33 -17635.863 -17635.863 310.56251 310.56251 44006.696 44006.696 -800.16573 -800.16573 Loop time of 37.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.292 hours/ns, 26.990 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 | 36.897 | 36.897 | 36.897 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.06 Output | 4.9393e-05 | 4.9393e-05 | 4.9393e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314926 ave 314926 max 314926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314926 Ave neighs/atom = 78.7315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.67749798265, Press = 1.37111969381607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17475.33 -17475.33 -17635.863 -17635.863 310.56251 310.56251 44006.696 44006.696 -800.16573 -800.16573 27000 -17472.971 -17472.971 -17635.723 -17635.723 314.85494 314.85494 44001.119 44001.119 -643.45023 -643.45023 Loop time of 36.9653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.268 hours/ns, 27.052 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.812 | 36.812 | 36.812 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.06 Output | 3.8292e-05 | 3.8292e-05 | 3.8292e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.33 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314728 ave 314728 max 314728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314728 Ave neighs/atom = 78.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.677808669572, Press = 2.18823788258411 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17472.971 -17472.971 -17635.723 -17635.723 314.85494 314.85494 44001.119 44001.119 -643.45023 -643.45023 28000 -17470.031 -17470.031 -17631.996 -17631.996 313.3329 313.3329 43975.588 43975.588 488.22155 488.22155 Loop time of 37.0361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 27.001 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 | 36.883 | 36.883 | 36.883 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.06 Output | 2.9375e-05 | 2.9375e-05 | 2.9375e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314912 ave 314912 max 314912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314912 Ave neighs/atom = 78.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.700893887388, Press = 2.17654493330491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17470.031 -17470.031 -17631.996 -17631.996 313.3329 313.3329 43975.588 43975.588 488.22155 488.22155 29000 -17474.228 -17474.228 -17638.695 -17638.695 318.17272 318.17272 43949.667 43949.667 1358.8611 1358.8611 Loop time of 37.0592 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.294 hours/ns, 26.984 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 | 36.906 | 36.906 | 36.906 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.06 Output | 3.9164e-05 | 3.9164e-05 | 3.9164e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314972 ave 314972 max 314972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314972 Ave neighs/atom = 78.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.714242053139, Press = 1.53358391965815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17474.228 -17474.228 -17638.695 -17638.695 318.17272 318.17272 43949.667 43949.667 1358.8611 1358.8611 30000 -17470.426 -17470.426 -17633.455 -17633.455 315.38945 315.38945 43959.457 43959.457 1302.8811 1302.8811 Loop time of 37.0027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.279 hours/ns, 27.025 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 | 36.85 | 36.85 | 36.85 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.06 Output | 2.9495e-05 | 2.9495e-05 | 2.9495e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314818 ave 314818 max 314818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314818 Ave neighs/atom = 78.7045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.694821739282, Press = -0.961249808731222 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17470.426 -17470.426 -17633.455 -17633.455 315.38945 315.38945 43959.457 43959.457 1302.8811 1302.8811 31000 -17474.336 -17474.336 -17633.606 -17633.606 308.11789 308.11789 44010.006 44010.006 -1048.742 -1048.742 Loop time of 36.9969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.277 hours/ns, 27.029 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 | 36.844 | 36.844 | 36.844 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.06 Output | 4.3792e-05 | 4.3792e-05 | 4.3792e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314910 ave 314910 max 314910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314910 Ave neighs/atom = 78.7275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.596084723435, Press = -2.03126684470181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17474.336 -17474.336 -17633.606 -17633.606 308.11789 308.11789 44010.006 44010.006 -1048.742 -1048.742 32000 -17471.293 -17471.293 -17635.604 -17635.604 317.87057 317.87057 44027.592 44027.592 -1638.5259 -1638.5259 Loop time of 37.035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 27.001 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 | 36.882 | 36.882 | 36.882 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.06 Output | 3.9133e-05 | 3.9133e-05 | 3.9133e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314860 ave 314860 max 314860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314860 Ave neighs/atom = 78.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62235833983, Press = 0.617481995888353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17471.293 -17471.293 -17635.604 -17635.604 317.87057 317.87057 44027.592 44027.592 -1638.5259 -1638.5259 33000 -17473.77 -17473.77 -17635.208 -17635.208 312.31242 312.31242 43991.546 43991.546 -226.90482 -226.90482 Loop time of 36.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.277 hours/ns, 27.030 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 | 36.844 | 36.844 | 36.844 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 0.06 Output | 2.9516e-05 | 2.9516e-05 | 2.9516e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314762 ave 314762 max 314762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314762 Ave neighs/atom = 78.6905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.59451321629, Press = 1.37362741518677 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17473.77 -17473.77 -17635.208 -17635.208 312.31242 312.31242 43991.546 43991.546 -226.90482 -226.90482 34000 -17472.028 -17472.028 -17634.144 -17634.144 313.62351 313.62351 43977.318 43977.318 515.53648 515.53648 Loop time of 37.0349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.002 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 | 36.882 | 36.882 | 36.882 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 0.06 Output | 4.2079e-05 | 4.2079e-05 | 4.2079e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314904 ave 314904 max 314904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314904 Ave neighs/atom = 78.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.585515479424, Press = 1.72083809744188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.028 -17472.028 -17634.144 -17634.144 313.62351 313.62351 43977.318 43977.318 515.53648 515.53648 35000 -17475.242 -17475.242 -17634.64 -17634.64 308.36657 308.36657 43936.832 43936.832 2047.4644 2047.4644 Loop time of 37.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.278 hours/ns, 27.026 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.849 | 36.849 | 36.849 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.06 Output | 3.7761e-05 | 3.7761e-05 | 3.7761e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314988 ave 314988 max 314988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314988 Ave neighs/atom = 78.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.56626157454, Press = 0.792758180176293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17475.242 -17475.242 -17634.64 -17634.64 308.36657 308.36657 43936.832 43936.832 2047.4644 2047.4644 36000 -17471.092 -17471.092 -17635.285 -17635.285 317.64236 317.64236 43962.589 43962.589 1060.3239 1060.3239 Loop time of 37.0434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.290 hours/ns, 26.995 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 | 36.89 | 36.89 | 36.89 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.06 Output | 2.9485e-05 | 2.9485e-05 | 2.9485e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314908 ave 314908 max 314908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314908 Ave neighs/atom = 78.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62759622666, Press = -1.51250658754547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17471.092 -17471.092 -17635.285 -17635.285 317.64236 317.64236 43962.589 43962.589 1060.3239 1060.3239 37000 -17469.051 -17469.051 -17633.94 -17633.94 318.98949 318.98949 44036.798 44036.798 -1908.4212 -1908.4212 Loop time of 37.0356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 27.001 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 | 36.882 | 36.882 | 36.882 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.06 Output | 3.9184e-05 | 3.9184e-05 | 3.9184e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.33 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314846 ave 314846 max 314846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314846 Ave neighs/atom = 78.7115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63256837504, Press = -1.14253491068883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17469.051 -17469.051 -17633.94 -17633.94 318.98949 318.98949 44036.798 44036.798 -1908.4212 -1908.4212 38000 -17473.203 -17473.203 -17634.608 -17634.608 312.24743 312.24743 44031.874 44031.874 -1775.233 -1775.233 Loop time of 37.0533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.988 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 | 36.9 | 36.9 | 36.9 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.06 Output | 2.9665e-05 | 2.9665e-05 | 2.9665e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314752 ave 314752 max 314752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314752 Ave neighs/atom = 78.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.640502284604, Press = 0.846531155378672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17473.203 -17473.203 -17634.608 -17634.608 312.24743 312.24743 44031.874 44031.874 -1775.233 -1775.233 39000 -17469.744 -17469.744 -17633.806 -17633.806 317.3892 317.3892 44000.144 44000.144 -422.50933 -422.50933 Loop time of 37.0441 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.290 hours/ns, 26.995 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 | 36.891 | 36.891 | 36.891 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.06 Output | 4.0206e-05 | 4.0206e-05 | 4.0206e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314832 ave 314832 max 314832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314832 Ave neighs/atom = 78.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.616294689877, Press = 1.49790116090291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17469.744 -17469.744 -17633.806 -17633.806 317.3892 317.3892 44000.144 44000.144 -422.50933 -422.50933 40000 -17477.699 -17477.699 -17637.611 -17637.611 309.36134 309.36134 43965.432 43965.432 667.75222 667.75222 Loop time of 37.006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.279 hours/ns, 27.023 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.853 | 36.853 | 36.853 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021412 | 0.021412 | 0.021412 | 0.0 | 0.06 Output | 3.8081e-05 | 3.8081e-05 | 3.8081e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314832 ave 314832 max 314832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314832 Ave neighs/atom = 78.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.562805330768, Press = 1.45313112710477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17477.699 -17477.699 -17637.611 -17637.611 309.36134 309.36134 43965.432 43965.432 667.75222 667.75222 41000 -17473.435 -17473.435 -17636.662 -17636.662 315.77317 315.77317 43963.458 43963.458 1075.931 1075.931 Loop time of 37.0265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.285 hours/ns, 27.008 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.874 | 36.874 | 36.874 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 0.06 Output | 2.9655e-05 | 2.9655e-05 | 2.9655e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314904 ave 314904 max 314904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314904 Ave neighs/atom = 78.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564019891486, Press = 0.562358392891511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17473.435 -17473.435 -17636.662 -17636.662 315.77317 315.77317 43963.458 43963.458 1075.931 1075.931 42000 -17472.182 -17472.182 -17637.181 -17637.181 319.20158 319.20158 43983.466 43983.466 158.40849 158.40849 Loop time of 36.984 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.273 hours/ns, 27.039 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 | 36.831 | 36.831 | 36.831 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.06 Output | 3.9124e-05 | 3.9124e-05 | 3.9124e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.33 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314902 ave 314902 max 314902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314902 Ave neighs/atom = 78.7255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516875464147, Press = -0.767640949915114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17472.182 -17472.182 -17637.181 -17637.181 319.20158 319.20158 43983.466 43983.466 158.40849 158.40849 43000 -17474.433 -17474.433 -17637.063 -17637.063 314.61934 314.61934 44050.478 44050.478 -2566.363 -2566.363 Loop time of 36.9791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.272 hours/ns, 27.042 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 | 36.826 | 36.826 | 36.826 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.06 Output | 2.9846e-05 | 2.9846e-05 | 2.9846e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314798 ave 314798 max 314798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314798 Ave neighs/atom = 78.6995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446034187211, Press = -0.266742474771071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17474.433 -17474.433 -17637.063 -17637.063 314.61934 314.61934 44050.478 44050.478 -2566.363 -2566.363 44000 -17475.669 -17475.669 -17634.98 -17634.98 308.19851 308.19851 44036.601 44036.601 -1892.3887 -1892.3887 Loop time of 37.0144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.282 hours/ns, 27.017 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 | 36.861 | 36.861 | 36.861 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.06 Output | 4.1418e-05 | 4.1418e-05 | 4.1418e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314618 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426602199347, Press = 1.45075859843567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17475.669 -17475.669 -17634.98 -17634.98 308.19851 308.19851 44036.601 44036.601 -1892.3887 -1892.3887 45000 -17471.983 -17471.983 -17634.578 -17634.578 314.55207 314.55207 43985.433 43985.433 127.99507 127.99507 Loop time of 37.1237 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.312 hours/ns, 26.937 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 | 36.971 | 36.971 | 36.971 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 0.06 Output | 3.8493e-05 | 3.8493e-05 | 3.8493e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314750 ave 314750 max 314750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314750 Ave neighs/atom = 78.6875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.482347170615, Press = 1.64993904250549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17471.983 -17471.983 -17634.578 -17634.578 314.55207 314.55207 43985.433 43985.433 127.99507 127.99507 46000 -17470.398 -17470.398 -17632.638 -17632.638 313.86331 313.86331 43968.072 43968.072 958.47504 958.47504 Loop time of 37.1202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.940 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.967 | 36.967 | 36.967 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.06 Output | 2.9044e-05 | 2.9044e-05 | 2.9044e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314906 ave 314906 max 314906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314906 Ave neighs/atom = 78.7265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.47615521058, Press = 1.07460499147776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17470.398 -17470.398 -17632.638 -17632.638 313.86331 313.86331 43968.072 43968.072 958.47504 958.47504 47000 -17473.478 -17473.478 -17634.89 -17634.89 312.26273 312.26273 43951.013 43951.013 1627.5709 1627.5709 Loop time of 37.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.314 hours/ns, 26.931 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 | 36.979 | 36.979 | 36.979 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 0.06 Output | 4.0185e-05 | 4.0185e-05 | 4.0185e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314946 ave 314946 max 314946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314946 Ave neighs/atom = 78.7365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485404409881, Press = 0.499085578794533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17473.478 -17473.478 -17634.89 -17634.89 312.26273 312.26273 43951.013 43951.013 1627.5709 1627.5709 48000 -17470.166 -17470.166 -17635.747 -17635.747 320.32765 320.32765 43963.983 43963.983 1083.864 1083.864 Loop time of 37.1202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.940 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.967 | 36.967 | 36.967 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.06 Output | 3.6329e-05 | 3.6329e-05 | 3.6329e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314934 ave 314934 max 314934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314934 Ave neighs/atom = 78.7335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522085214674, Press = -0.210422199113137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17470.166 -17470.166 -17635.747 -17635.747 320.32765 320.32765 43963.983 43963.983 1083.864 1083.864 49000 -17470.221 -17470.221 -17635.597 -17635.597 319.93032 319.93032 43995.983 43995.983 -224.55863 -224.55863 Loop time of 37.1352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.315 hours/ns, 26.929 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.982 | 36.982 | 36.982 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.06 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314826 ave 314826 max 314826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314826 Ave neighs/atom = 78.7065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512902617056, Press = -0.102024811128409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17470.221 -17470.221 -17635.597 -17635.597 319.93032 319.93032 43995.983 43995.983 -224.55863 -224.55863 50000 -17473.956 -17473.956 -17634.325 -17634.325 310.24417 310.24417 44021.451 44021.451 -1403.2881 -1403.2881 Loop time of 37.1372 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.316 hours/ns, 26.927 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 | 36.984 | 36.984 | 36.984 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.06 Output | 4.0666e-05 | 4.0666e-05 | 4.0666e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314828 ave 314828 max 314828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314828 Ave neighs/atom = 78.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457708147939, Press = 0.0846971466178222 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17473.956 -17473.956 -17634.325 -17634.325 310.24417 310.24417 44021.451 44021.451 -1403.2881 -1403.2881 51000 -17476.042 -17476.042 -17636.837 -17636.837 311.06849 311.06849 44024.181 44024.181 -1654.3345 -1654.3345 Loop time of 37.0457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.290 hours/ns, 26.994 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 | 36.892 | 36.892 | 36.892 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.06 Output | 4.3642e-05 | 4.3642e-05 | 4.3642e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314742 ave 314742 max 314742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314742 Ave neighs/atom = 78.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436590874935, Press = 1.41104062930836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17476.042 -17476.042 -17636.837 -17636.837 311.06849 311.06849 44024.181 44024.181 -1654.3345 -1654.3345 52000 -17471.172 -17471.172 -17634.852 -17634.852 316.64997 316.64997 43939.478 43939.478 2042.0331 2042.0331 Loop time of 37.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.986 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.903 | 36.903 | 36.903 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.06 Output | 3.9845e-05 | 3.9845e-05 | 3.9845e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314680 ave 314680 max 314680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314680 Ave neighs/atom = 78.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41930550371, Press = 3.06102170953933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17471.172 -17471.172 -17634.852 -17634.852 316.64997 316.64997 43939.478 43939.478 2042.0331 2042.0331 53000 -17473.921 -17473.921 -17636.34 -17636.34 314.21126 314.21126 43948.388 43948.388 1444.2039 1444.2039 Loop time of 37.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.297 hours/ns, 26.976 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.917 | 36.917 | 36.917 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.06 Output | 3.9374e-05 | 3.9374e-05 | 3.9374e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315022 ave 315022 max 315022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315022 Ave neighs/atom = 78.7555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365898406078, Press = 0.548430457527044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17473.921 -17473.921 -17636.34 -17636.34 314.21126 314.21126 43948.388 43948.388 1444.2039 1444.2039 54000 -17474.082 -17474.082 -17633.524 -17633.524 308.4511 308.4511 43978.526 43978.526 325.3856 325.3856 Loop time of 37.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.983 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.908 | 36.908 | 36.908 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.06 Output | 2.9536e-05 | 2.9536e-05 | 2.9536e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.33 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314850 ave 314850 max 314850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314850 Ave neighs/atom = 78.7125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36993503679, Press = 0.0659245281714792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17474.082 -17474.082 -17633.524 -17633.524 308.4511 308.4511 43978.526 43978.526 325.3856 325.3856 55000 -17472.46 -17472.46 -17635.807 -17635.807 316.005 316.005 43997.991 43997.991 -330.09045 -330.09045 Loop time of 37.1054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.307 hours/ns, 26.950 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.952 | 36.952 | 36.952 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.06 Output | 3.9193e-05 | 3.9193e-05 | 3.9193e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315030 ave 315030 max 315030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315030 Ave neighs/atom = 78.7575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351026328784, Press = 0.481227157809107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17472.46 -17472.46 -17635.807 -17635.807 316.005 316.005 43997.991 43997.991 -330.09045 -330.09045 56000 -17477.063 -17477.063 -17637.329 -17637.329 310.04561 310.04561 43997.406 43997.406 -571.32866 -571.32866 Loop time of 36.9788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.272 hours/ns, 27.042 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 | 36.826 | 36.826 | 36.826 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.06 Output | 2.9455e-05 | 2.9455e-05 | 2.9455e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314774 ave 314774 max 314774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314774 Ave neighs/atom = 78.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299702256961, Press = 0.719828289223191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17477.063 -17477.063 -17637.329 -17637.329 310.04561 310.04561 43997.406 43997.406 -571.32866 -571.32866 57000 -17475.404 -17475.404 -17635.906 -17635.906 310.50191 310.50191 43978.11 43978.11 450.465 450.465 Loop time of 37.0663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.296 hours/ns, 26.979 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 | 36.913 | 36.913 | 36.913 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.06 Output | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314792 ave 314792 max 314792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314792 Ave neighs/atom = 78.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28469552098, Press = 1.26021582227652 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17475.404 -17475.404 -17635.906 -17635.906 310.50191 310.50191 43978.11 43978.11 450.465 450.465 58000 -17471.739 -17471.739 -17633.532 -17633.532 313.00056 313.00056 43937.606 43937.606 2067.7688 2067.7688 Loop time of 37.0593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.294 hours/ns, 26.984 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 | 36.906 | 36.906 | 36.906 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.06 Output | 4.0306e-05 | 4.0306e-05 | 4.0306e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314738 ave 314738 max 314738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314738 Ave neighs/atom = 78.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246547819442, Press = 0.424441990556882 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17471.739 -17471.739 -17633.532 -17633.532 313.00056 313.00056 43937.606 43937.606 2067.7688 2067.7688 59000 -17474.669 -17474.669 -17635.525 -17635.525 311.18677 311.18677 43955.022 43955.022 1175.2373 1175.2373 Loop time of 37.0638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.981 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.911 | 36.911 | 36.911 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.06 Output | 5.5394e-05 | 5.5394e-05 | 5.5394e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.33 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315046 ave 315046 max 315046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315046 Ave neighs/atom = 78.7615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236133512656, Press = -0.437935350478207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17474.669 -17474.669 -17635.525 -17635.525 311.18677 311.18677 43955.022 43955.022 1175.2373 1175.2373 60000 -17477.036 -17477.036 -17638.217 -17638.217 311.8141 311.8141 44009.653 44009.653 -1152.8629 -1152.8629 Loop time of 37.1446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.318 hours/ns, 26.922 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 | 36.991 | 36.991 | 36.991 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021458 | 0.021458 | 0.021458 | 0.0 | 0.06 Output | 4.0076e-05 | 4.0076e-05 | 4.0076e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315004 ave 315004 max 315004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315004 Ave neighs/atom = 78.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214136021856, Press = -0.558441609020813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17477.036 -17477.036 -17638.217 -17638.217 311.8141 311.8141 44009.653 44009.653 -1152.8629 -1152.8629 61000 -17472.391 -17472.391 -17634.242 -17634.242 313.11104 313.11104 44013.492 44013.492 -1001.1123 -1001.1123 Loop time of 37.0464 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.291 hours/ns, 26.993 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.893 | 36.893 | 36.893 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.06 Output | 3.8052e-05 | 3.8052e-05 | 3.8052e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314734 ave 314734 max 314734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314734 Ave neighs/atom = 78.6835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189191225989, Press = 0.582042922395783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17472.391 -17472.391 -17634.242 -17634.242 313.11104 313.11104 44013.492 44013.492 -1001.1123 -1001.1123 62000 -17473.371 -17473.371 -17634.603 -17634.603 311.9144 311.9144 43983.633 43983.633 299.24645 299.24645 Loop time of 37.1353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.315 hours/ns, 26.929 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.982 | 36.982 | 36.982 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.06 Output | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314828 ave 314828 max 314828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314828 Ave neighs/atom = 78.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183700037628, Press = 0.774839913297046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17473.371 -17473.371 -17634.603 -17634.603 311.9144 311.9144 43983.633 43983.633 299.24645 299.24645 63000 -17476.386 -17476.386 -17637.887 -17637.887 312.43521 312.43521 43969.124 43969.124 554.56068 554.56068 Loop time of 37.1597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.911 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 | 37.006 | 37.006 | 37.006 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.06 Output | 3.9214e-05 | 3.9214e-05 | 3.9214e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314824 ave 314824 max 314824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314824 Ave neighs/atom = 78.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184643349855, Press = 0.405435790558005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17476.386 -17476.386 -17637.887 -17637.887 312.43521 312.43521 43969.124 43969.124 554.56068 554.56068 64000 -17475.061 -17475.061 -17636.317 -17636.317 311.95922 311.95922 43970.662 43970.662 599.53899 599.53899 Loop time of 36.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.277 hours/ns, 27.028 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 | 36.846 | 36.846 | 36.846 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.06 Output | 3.2231e-05 | 3.2231e-05 | 3.2231e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314820 ave 314820 max 314820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314820 Ave neighs/atom = 78.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177481007937, Press = -0.274271467906974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17475.061 -17475.061 -17636.317 -17636.317 311.95922 311.95922 43970.662 43970.662 599.53899 599.53899 65000 -17475.458 -17475.458 -17637.169 -17637.169 312.84073 312.84073 44044.957 44044.957 -2389.6833 -2389.6833 Loop time of 37.1562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.321 hours/ns, 26.913 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 | 37.003 | 37.003 | 37.003 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.06 Output | 4.0015e-05 | 4.0015e-05 | 4.0015e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314822 ave 314822 max 314822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314822 Ave neighs/atom = 78.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.190698569971, Press = -0.368151705246817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17475.458 -17475.458 -17637.169 -17637.169 312.84073 312.84073 44044.957 44044.957 -2389.6833 -2389.6833 66000 -17469.616 -17469.616 -17631.326 -17631.326 312.83987 312.83987 44040.241 44040.241 -1796.9959 -1796.9959 Loop time of 37.0803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.300 hours/ns, 26.969 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 | 36.927 | 36.927 | 36.927 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.06 Output | 3.8944e-05 | 3.8944e-05 | 3.8944e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314704 ave 314704 max 314704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314704 Ave neighs/atom = 78.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191911921649, Press = 0.982846307249068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17469.616 -17469.616 -17631.326 -17631.326 312.83987 312.83987 44040.241 44040.241 -1796.9959 -1796.9959 67000 -17473.227 -17473.227 -17632.802 -17632.802 308.70898 308.70898 43979.618 43979.618 363.71913 363.71913 Loop time of 37.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.004 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.878 | 36.878 | 36.878 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.06 Output | 2.9766e-05 | 2.9766e-05 | 2.9766e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314744 ave 314744 max 314744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314744 Ave neighs/atom = 78.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183252990765, Press = 0.957569528606348 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17473.227 -17473.227 -17632.802 -17632.802 308.70898 308.70898 43979.618 43979.618 363.71913 363.71913 68000 -17476.575 -17476.575 -17636.651 -17636.651 309.67785 309.67785 43961.206 43961.206 941.79056 941.79056 Loop time of 37.1742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.326 hours/ns, 26.900 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 | 37.021 | 37.021 | 37.021 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.06 Output | 3.9885e-05 | 3.9885e-05 | 3.9885e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314930 ave 314930 max 314930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314930 Ave neighs/atom = 78.7325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.178831728354, Press = 0.415498817161307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17476.575 -17476.575 -17636.651 -17636.651 309.67785 309.67785 43961.206 43961.206 941.79056 941.79056 69000 -17474.867 -17474.867 -17636.395 -17636.395 312.48747 312.48747 43979.007 43979.007 239.37427 239.37427 Loop time of 37.1624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.323 hours/ns, 26.909 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 | 37.009 | 37.009 | 37.009 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 0.06 Output | 2.8935e-05 | 2.8935e-05 | 2.8935e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 40000 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: 314662 ave 314662 max 314662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314662 Ave neighs/atom = 78.6655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953728207894, Press = 0.58704212424088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17491.595 -17491.595 -17644.434 -17644.434 295.6777 295.6777 43980.62 43980.62 -295.73688 -295.73688 70000 -17496.656 -17496.656 -17647.303 -17647.303 291.43783 291.43783 43989.483 43989.483 -885.29747 -885.29747 Loop time of 36.8138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.164 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 | 36.66 | 36.66 | 36.66 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.06 Output | 6.6244e-05 | 6.6244e-05 | 6.6244e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.33 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314646 ave 314646 max 314646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314646 Ave neighs/atom = 78.6615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928845152363, Press = 0.877913409132377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17496.656 -17496.656 -17647.303 -17647.303 291.43783 291.43783 43989.483 43989.483 -885.29747 -885.29747 71000 -17493.933 -17493.933 -17641.977 -17641.977 286.40095 286.40095 43994.645 43994.645 -1038.566 -1038.566 Loop time of 36.9157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.254 hours/ns, 27.089 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 | 36.763 | 36.763 | 36.763 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.06 Output | 4.278e-05 | 4.278e-05 | 4.278e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.33 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314594 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.6485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934408257227, Press = 0.729633998080355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17493.933 -17493.933 -17641.977 -17641.977 286.40095 286.40095 43994.645 43994.645 -1038.566 -1038.566 72000 -17489.813 -17489.813 -17642.679 -17642.679 295.72911 295.72911 43992.931 43992.931 -906.15044 -906.15044 Loop time of 36.8864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.110 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 | 36.733 | 36.733 | 36.733 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 0.06 Output | 3.5376e-05 | 3.5376e-05 | 3.5376e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314752 ave 314752 max 314752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314752 Ave neighs/atom = 78.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955012073838, Press = 0.358152781877647 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17489.813 -17489.813 -17642.679 -17642.679 295.72911 295.72911 43992.931 43992.931 -906.15044 -906.15044 73000 -17493.597 -17493.597 -17643.535 -17643.535 290.06559 290.06559 43984.07 43984.07 -728.3735 -728.3735 Loop time of 36.9774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.272 hours/ns, 27.044 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 | 36.824 | 36.824 | 36.824 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.06 Output | 6.1466e-05 | 6.1466e-05 | 6.1466e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.33 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314868 ave 314868 max 314868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314868 Ave neighs/atom = 78.717 Neighbor list builds = 0 Dangerous builds = 0 43970.457646458 LAMMPS calculation completed