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 = 3.62 3.62 3.62 Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.2 36.2 36.2) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47437.9270158353 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_313717476091_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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47437.927 47437.927 3179.1678 3179.1678 1000 -13896.407 -13896.407 -14034.852 -14034.852 267.83013 267.83013 47805.75 47805.75 106.2064 106.2064 Loop time of 204.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.891 hours/ns, 4.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.84 | 203.84 | 203.84 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.07 Output | 0.00024791 | 0.00024791 | 0.00024791 | 0.0 | 0.00 Modify | 0.7192 | 0.7192 | 0.7192 | 0.0 | 0.35 Other | | 0.1021 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13896.407 -13896.407 -14034.852 -14034.852 267.83013 267.83013 47805.75 47805.75 106.2064 106.2064 2000 -13888.442 -13888.442 -14032.826 -14032.826 279.32134 279.32134 47832.368 47832.368 -777.66863 -777.66863 Loop time of 199.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.402 hours/ns, 5.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.56 | 198.56 | 198.56 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14418 | 0.14418 | 0.14418 | 0.0 | 0.07 Output | 0.00023806 | 0.00023806 | 0.00023806 | 0.0 | 0.00 Modify | 0.64828 | 0.64828 | 0.64828 | 0.0 | 0.33 Other | | 0.09732 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311706 ave 311706 max 311706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311706 Ave neighs/atom = 77.9265 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13888.442 -13888.442 -14032.826 -14032.826 279.32134 279.32134 47832.368 47832.368 -777.66863 -777.66863 3000 -13892.643 -13892.643 -14035.569 -14035.569 276.49896 276.49896 47756.666 47756.666 1198.151 1198.151 Loop time of 199.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.407 hours/ns, 5.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.58 | 198.58 | 198.58 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14431 | 0.14431 | 0.14431 | 0.0 | 0.07 Output | 0.00028852 | 0.00028852 | 0.00028852 | 0.0 | 0.00 Modify | 0.64667 | 0.64667 | 0.64667 | 0.0 | 0.32 Other | | 0.09593 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311638 ave 311638 max 311638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311638 Ave neighs/atom = 77.9095 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13892.643 -13892.643 -14035.569 -14035.569 276.49896 276.49896 47756.666 47756.666 1198.151 1198.151 4000 -13893.475 -13893.475 -14033.534 -14033.534 270.95312 270.95312 47831.344 47831.344 -961.25823 -961.25823 Loop time of 199.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.416 hours/ns, 5.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.61 | 198.61 | 198.61 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14431 | 0.14431 | 0.14431 | 0.0 | 0.07 Output | 0.00023891 | 0.00023891 | 0.00023891 | 0.0 | 0.00 Modify | 0.64937 | 0.64937 | 0.64937 | 0.0 | 0.33 Other | | 0.09528 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311750 ave 311750 max 311750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311750 Ave neighs/atom = 77.9375 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13893.475 -13893.475 -14033.534 -14033.534 270.95312 270.95312 47831.344 47831.344 -961.25823 -961.25823 5000 -13890.728 -13890.728 -14033.315 -14033.315 275.84475 275.84475 47810.28 47810.28 -65.045484 -65.045484 Loop time of 199.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.465 hours/ns, 5.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.79 | 198.79 | 198.79 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.07 Output | 0.00019572 | 0.00019572 | 0.00019572 | 0.0 | 0.00 Modify | 0.65097 | 0.65097 | 0.65097 | 0.0 | 0.33 Other | | 0.09493 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311684 ave 311684 max 311684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311684 Ave neighs/atom = 77.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.549534778812, Press = 317.18362491047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13890.728 -13890.728 -14033.315 -14033.315 275.84475 275.84475 47810.28 47810.28 -65.045484 -65.045484 6000 -13892.889 -13892.889 -14033.468 -14033.468 271.95989 271.95989 47765.003 47765.003 1018.6914 1018.6914 Loop time of 199.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.391 hours/ns, 5.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.49 | 198.49 | 198.49 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.07 Output | 0.00019358 | 0.00019358 | 0.00019358 | 0.0 | 0.00 Modify | 0.67361 | 0.67361 | 0.67361 | 0.0 | 0.34 Other | | 0.09607 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311660 ave 311660 max 311660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311660 Ave neighs/atom = 77.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.113330999165, Press = -7.15961052130919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13892.889 -13892.889 -14033.468 -14033.468 271.95989 271.95989 47765.003 47765.003 1018.6914 1018.6914 7000 -13895.175 -13895.175 -14035.892 -14035.892 272.22701 272.22701 47856.91 47856.91 -1464.6158 -1464.6158 Loop time of 200.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.746 hours/ns, 4.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.77 | 199.77 | 199.77 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.07 Output | 0.00026845 | 0.00026845 | 0.00026845 | 0.0 | 0.00 Modify | 0.68049 | 0.68049 | 0.68049 | 0.0 | 0.34 Other | | 0.09544 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311702 ave 311702 max 311702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311702 Ave neighs/atom = 77.9255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.303532474388, Press = 3.66230377707243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13895.175 -13895.175 -14035.892 -14035.892 272.22701 272.22701 47856.91 47856.91 -1464.6158 -1464.6158 8000 -13889.526 -13889.526 -14032.946 -14032.946 277.45627 277.45627 47770.259 47770.259 906.93376 906.93376 Loop time of 235.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.518 hours/ns, 4.240 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 | 234.73 | 234.73 | 234.73 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.07 Output | 0.00024881 | 0.00024881 | 0.00024881 | 0.0 | 0.00 Modify | 0.86076 | 0.86076 | 0.86076 | 0.0 | 0.36 Other | | 0.1098 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311644 ave 311644 max 311644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311644 Ave neighs/atom = 77.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.801353992736, Press = 13.2726336092695 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13889.526 -13889.526 -14032.946 -14032.946 277.45627 277.45627 47770.259 47770.259 906.93376 906.93376 9000 -13891.367 -13891.367 -14032.672 -14032.672 273.36384 273.36384 47763.969 47763.969 995.3072 995.3072 Loop time of 236.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.567 hours/ns, 4.237 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 | 234.94 | 234.94 | 234.94 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.07 Output | 0.00019259 | 0.00019259 | 0.00019259 | 0.0 | 0.00 Modify | 0.83245 | 0.83245 | 0.83245 | 0.0 | 0.35 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311612 ave 311612 max 311612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311612 Ave neighs/atom = 77.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.723937028041, Press = -6.07781744659235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13891.367 -13891.367 -14032.672 -14032.672 273.36384 273.36384 47763.969 47763.969 995.3072 995.3072 10000 -13894.766 -13894.766 -14035.058 -14035.058 271.40383 271.40383 47830.76 47830.76 -1068.1783 -1068.1783 Loop time of 235.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.500 hours/ns, 4.241 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 | 234.68 | 234.68 | 234.68 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.07 Output | 0.00019913 | 0.00019913 | 0.00019913 | 0.0 | 0.00 Modify | 0.84471 | 0.84471 | 0.84471 | 0.0 | 0.36 Other | | 0.1086 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311708 ave 311708 max 311708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311708 Ave neighs/atom = 77.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.962207559981, Press = -1.49945437607362091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13839.027 -13839.027 -14012.647 -14012.647 335.87974 335.87974 47831.073 47831.073 313.4718 313.4718 11000 -13841.658 -13841.658 -14013.831 -14013.831 333.07998 333.07998 47867.274 47867.274 -887.4802 -887.4802 Loop time of 237.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.918 hours/ns, 4.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.2 | 236.2 | 236.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.07 Output | 0.00025134 | 0.00025134 | 0.00025134 | 0.0 | 0.00 Modify | 0.83499 | 0.83499 | 0.83499 | 0.0 | 0.35 Other | | 0.1052 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311436 ave 311436 max 311436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311436 Ave neighs/atom = 77.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.978356574028, Press = 0.727092785969022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13841.658 -13841.658 -14013.831 -14013.831 333.07998 333.07998 47867.274 47867.274 -887.4802 -887.4802 12000 -13844.959 -13844.959 -14014.823 -14014.823 328.61345 328.61345 47854.033 47854.033 -589.69836 -589.69836 Loop time of 237.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.848 hours/ns, 4.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.9 | 235.9 | 235.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16977 | 0.16977 | 0.16977 | 0.0 | 0.07 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.86838 | 0.86838 | 0.86838 | 0.0 | 0.37 Other | | 0.1085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311410 ave 311410 max 311410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311410 Ave neighs/atom = 77.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.79562842513, Press = -3.76150185526744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13844.959 -13844.959 -14014.823 -14014.823 328.61345 328.61345 47854.033 47854.033 -589.69836 -589.69836 13000 -13840.99 -13840.99 -14015.618 -14015.618 337.82942 337.82942 47843.71 47843.71 -507.30156 -507.30156 Loop time of 237.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.883 hours/ns, 4.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.08 | 236.08 | 236.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.07 Output | 0.00019393 | 0.00019393 | 0.00019393 | 0.0 | 0.00 Modify | 0.82827 | 0.82827 | 0.82827 | 0.0 | 0.35 Other | | 0.1051 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311454 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.8635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.043331553981, Press = -3.9576796535353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13840.99 -13840.99 -14015.618 -14015.618 337.82942 337.82942 47843.71 47843.71 -507.30156 -507.30156 14000 -13841.228 -13841.228 -14014.415 -14014.415 335.04289 4.91036 47779.174 47779.174 541.16483 541.16483 Loop time of 235.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.536 hours/ns, 4.239 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 | 234.81 | 234.81 | 234.81 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16483 | 0.16483 | 0.16483 | 0.0 | 0.07 Output | 0.00052776 | 0.00052776 | 0.00052776 | 0.0 | 0.00 Modify | 0.84254 | 0.84254 | 0.84254 | 0.0 | 0.36 Other | | 0.1089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311576 ave 311576 max 311576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311576 Ave neighs/atom = 77.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.642796417245, Press = 2.44843699486638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13894.037 -13894.037 -14036.142 -14036.142 274.91036 274.91036 47779.174 47779.174 541.16483 541.16483 15000 -13888.292 -13888.292 -14030.083 -14030.083 274.3042 274.3042 47814.574 47814.574 -473.56715 -473.56715 Loop time of 236.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.666 hours/ns, 4.230 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.27 | 235.27 | 235.27 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 0.07 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.85074 | 0.85074 | 0.85074 | 0.0 | 0.36 Other | | 0.1095 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311664 ave 311664 max 311664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311664 Ave neighs/atom = 77.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.721975073721, Press = 0.620784778209606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13888.292 -13888.292 -14030.083 -14030.083 274.3042 274.3042 47814.574 47814.574 -473.56715 -473.56715 16000 -13889.556 -13889.556 -14031.61 -14031.61 274.81366 274.81366 47797.92 47797.92 127.94096 127.94096 Loop time of 235.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.484 hours/ns, 4.242 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.62 | 234.62 | 234.62 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.07 Output | 0.00019401 | 0.00019401 | 0.00019401 | 0.0 | 0.00 Modify | 0.85193 | 0.85193 | 0.85193 | 0.0 | 0.36 Other | | 0.1098 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311568 ave 311568 max 311568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311568 Ave neighs/atom = 77.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.702244945163, Press = 3.17515179241432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13889.556 -13889.556 -14031.61 -14031.61 274.81366 274.81366 47797.92 47797.92 127.94096 127.94096 17000 -13891.955 -13891.955 -14031.844 -14031.844 270.62547 270.62547 47773.919 47773.919 817.68304 817.68304 Loop time of 228.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.347 hours/ns, 4.385 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.96 | 226.96 | 226.96 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.07 Output | 0.00023887 | 0.00023887 | 0.00023887 | 0.0 | 0.00 Modify | 0.82338 | 0.82338 | 0.82338 | 0.0 | 0.36 Other | | 0.1076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311646 ave 424 ave 311424 max 311424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311424 Ave neighs/atom = 77.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.80785462018, Press = 2.68087945055241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13839.156 -13839.156 -14012.11 -14012.11 334.59176 334.59176 47846.403 47846.403 -374.96566 -374.96566 18000 -13844.628 -13844.628 -14016.708 -14016.708 332.89882 332.89882 47876.269 47876.269 -1118.9634 -1118.9634 Loop time of 213.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.379 hours/ns, 4.678 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.79 | 212.79 | 212.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.07 Output | 0.00023529 | 0.00023529 | 0.00023529 | 0.0 | 0.00 Modify | 0.72579 | 0.72579 | 0.72579 | 0.0 | 0.34 Other | | 0.09918 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311434 ave 311434 max 311434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311434 Ave neighs/atom = 77.8585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.677452517004, Press = 1.2178868704626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13844.628 -13844.628 -14016.708 -14016.708 332.89882 332.89882 47876.269 47876.269 -1118.9634 -1118.9634 19000 -13839.045 -13839.045 -14012.272 -14012.272 335.11841 335.11841 47900.164 47900.164 -1959.0239 -1959.0239 Loop time of 236.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.830 hours/ns, 4.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.89 | 235.89 | 235.89 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.07 Output | 0.00031852 | 0.00031852 | 0.00031852 | 0.0 | 0.00 Modify | 0.82617 | 0.82617 | 0.82617 | 0.0 | 0.35 Other | | 0.1049 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311458 ave 311458 max 311458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311458 Ave neighs/atom = 77.8645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.638427235466, Press = -1.87575101958432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13839.045 -13839.045 -14012.272 -14012.272 335.11841 335.11841 47900.164 47900.164 -1959.0239 -1959.0239 20000 -13840.336 -13840.336 -14014.71 -14014.71 337.33958 337.33958 47857.279 47857.279 -336.09424 -336.09424 Loop time of 236.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.680 hours/ns, 4.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.31 | 235.31 | 235.31 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.07 Output | 0.00019301 | 0.00019301 | 0.00019301 | 0.0 | 0.00 Modify | 0.86509 | 0.86509 | 0.86509 | 0.0 | 0.37 Other | | 0.1077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311304 ave 311304 max 311304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311304 Ave neighs/atom = 77.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.626974228226, Press = -3.73809104462084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13840.336 -13840.336 -14014.71 -14014.71 337.33958 337.33958 47857.279 47857.279 -336.09424 -336.09424 21000 -13842.999 -13842.999 -14013.973 -14013.973 330.75976 330.75976 47839.175 47839.175 -123.49725 -123.49725 Loop time of 236.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.804 hours/ns, 4.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.77 | 235.77 | 235.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.07 Output | 0.00031865 | 0.00031865 | 0.00031865 | 0.0 | 0.00 Modify | 0.84961 | 0.84961 | 0.84961 | 0.0 | 0.36 Other | | 0.1068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311462 ave 311462 max 311462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311462 Ave neighs/atom = 77.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.729098062987, Press = -3.73016191277435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13842.999 -13842.999 -14013.973 -14013.973 330.75976 330.75976 47839.175 47839.175 -123.49725 -123.49725 22000 -13833.161 -13833.161 -14011.848 -14011.848 345.68237 345.68237 47799.984 47799.984 1254.4626 1254.4626 Loop time of 236.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.794 hours/ns, 4.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.74 | 235.74 | 235.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.07 Output | 0.00024885 | 0.00024885 | 0.00024885 | 0.0 | 0.00 Modify | 0.84391 | 0.84391 | 0.84391 | 0.0 | 0.36 Other | | 0.1069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311356 ave 311356 max 311356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311356 Ave neighs/atom = 77.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.826064695621, Press = -2.43437254682974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.161 -13833.161 -14011.848 -14011.848 345.68237 345.68237 47799.984 47799.984 1254.4626 1254.4626 23000 -13840.06 -13840.06 -14014.141 -14014.141 336.77066 336.77066 47796.482 47796.482 933.79921 933.79921 Loop time of 237.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.840 hours/ns, 4.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.91 | 235.91 | 235.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16573 | 0.16573 | 0.16573 | 0.0 | 0.07 Output | 0.00023541 | 0.00023541 | 0.00023541 | 0.0 | 0.00 Modify | 0.84532 | 0.84532 | 0.84532 | 0.0 | 0.36 Other | | 0.1062 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311396 ave 311396 max 311396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311396 Ave neighs/atom = 77.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.807456713365, Press = -0.691064714053375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13840.06 -13840.06 -14014.141 -14014.141 336.77066 336.77066 47796.482 47796.482 933.79921 933.79921 24000 -13844.81 -13844.81 -14015.361 -14015.361 329.94363 329.94363 47821.709 47821.709 189.74255 189.74255 Loop time of 236.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.708 hours/ns, 4.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.43 | 235.43 | 235.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.07 Output | 0.00024932 | 0.00024932 | 0.00024932 | 0.0 | 0.00 Modify | 0.84998 | 0.84998 | 0.84998 | 0.0 | 0.36 Other | | 0.1071 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311450 ave 311450 max 311450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311450 Ave neighs/atom = 77.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.666808178037, Press = 1.16424694269287 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13844.81 -13844.81 -14015.361 -14015.361 329.94363 329.94363 47821.709 47821.709 189.74255 189.74255 25000 -13841.492 -13841.492 -14012.904 -14012.904 331.60678 331.60678 47824.607 47824.607 501.76313 501.76313 Loop time of 237.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.862 hours/ns, 4.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.98 | 235.98 | 235.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.07 Output | 0.00024254 | 0.00024254 | 0.00024254 | 0.0 | 0.00 Modify | 0.84878 | 0.84878 | 0.84878 | 0.0 | 0.36 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311478 ave 311478 max 311478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311478 Ave neighs/atom = 77.8695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.686244794633, Press = 0.510820772491985 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13841.492 -13841.492 -14012.904 -14012.904 331.60678 331.60678 47824.607 47824.607 501.76313 501.76313 26000 -13842.307 -13842.307 -14012.383 -14012.383 329.02395 329.02395 47828.766 47828.766 137.10237 137.10237 Loop time of 237.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.979 hours/ns, 4.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.38 | 236.38 | 236.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16804 | 0.16804 | 0.16804 | 0.0 | 0.07 Output | 0.00019306 | 0.00019306 | 0.00019306 | 0.0 | 0.00 Modify | 0.86525 | 0.86525 | 0.86525 | 0.0 | 0.36 Other | | 0.1083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311466 ave 311466 max 311466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311466 Ave neighs/atom = 77.8665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.71178038989, Press = -0.842063723002806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13842.307 -13842.307 -14012.383 -14012.383 329.02395 329.02395 47828.766 47828.766 137.10237 137.10237 27000 -13843.254 -13843.254 -14014.266 -14014.266 330.83393 330.83393 47803.592 47803.592 894.28043 894.28043 Loop time of 237.332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.926 hours/ns, 4.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.21 | 236.21 | 236.21 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.07 Output | 0.00023822 | 0.00023822 | 0.00023822 | 0.0 | 0.00 Modify | 0.84728 | 0.84728 | 0.84728 | 0.0 | 0.36 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311424 ave 311424 max 311424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311424 Ave neighs/atom = 77.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.784295754213, Press = 0.726774476793219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13843.254 -13843.254 -14014.266 -14014.266 330.83393 330.83393 47803.592 47803.592 894.28043 894.28043 28000 -13841.399 -13841.399 -14014.932 -14014.932 335.71057 335.71057 47890.842 47890.842 -1520.5482 -1520.5482 Loop time of 237.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.920 hours/ns, 4.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.17 | 236.17 | 236.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16863 | 0.16863 | 0.16863 | 0.0 | 0.07 Output | 0.00019352 | 0.00019352 | 0.00019352 | 0.0 | 0.00 Modify | 0.86801 | 0.86801 | 0.86801 | 0.0 | 0.37 Other | | 0.1082 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311468 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 77.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.798984911856, Press = 3.23210953620311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13841.399 -13841.399 -14014.932 -14014.932 335.71057 335.71057 47890.842 47890.842 -1520.5482 -1520.5482 29000 -13839.648 -13839.648 -14013.811 -14013.811 336.92962 336.92962 47887.641 47887.641 -1348.5207 -1348.5207 Loop time of 236.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.804 hours/ns, 4.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.78 | 235.78 | 235.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16646 | 0.16646 | 0.16646 | 0.0 | 0.07 Output | 0.00023815 | 0.00023815 | 0.00023815 | 0.0 | 0.00 Modify | 0.84369 | 0.84369 | 0.84369 | 0.0 | 0.36 Other | | 0.1073 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311380 ave 311380 max 311380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311380 Ave neighs/atom = 77.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.677053042438, Press = 0.161740026910195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13839.648 -13839.648 -14013.811 -14013.811 336.92962 336.92962 47887.641 47887.641 -1348.5207 -1348.5207 30000 -13841.181 -13841.181 -14015.156 -14015.156 336.56505 336.56505 47867.223 47867.223 -609.84729 -609.84729 Loop time of 237.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.838 hours/ns, 4.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.92 | 235.92 | 235.92 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.07 Output | 0.00024622 | 0.00024622 | 0.00024622 | 0.0 | 0.00 Modify | 0.82439 | 0.82439 | 0.82439 | 0.0 | 0.35 Other | | 0.1045 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311390 ave 311390 max 311390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311390 Ave neighs/atom = 77.8475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.667834920519, Press = -0.758426657744879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13841.181 -13841.181 -14015.156 -14015.156 336.56505 336.56505 47867.223 47867.223 -609.84729 -609.84729 31000 -13843.944 -13843.944 -14015.01 -14015.01 330.9393 330.9393 47810.835 47810.835 657.81753 657.81753 Loop time of 236.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.817 hours/ns, 4.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.83 | 235.83 | 235.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16527 | 0.16527 | 0.16527 | 0.0 | 0.07 Output | 0.0002333 | 0.0002333 | 0.0002333 | 0.0 | 0.00 Modify | 0.83696 | 0.83696 | 0.83696 | 0.0 | 0.35 Other | | 0.1057 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311462 ave 311462 max 311462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311462 Ave neighs/atom = 77.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.668566829287, Press = -0.591319965248797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13843.944 -13843.944 -14015.01 -14015.01 330.9393 330.9393 47810.835 47810.835 657.81753 657.81753 32000 -13841.672 -13841.672 -14014.334 -14014.334 334.02656 334.02656 47766.523 47766.523 1985.3611 1985.3611 Loop time of 233.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.967 hours/ns, 4.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.78 | 232.78 | 232.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.07 Output | 0.00019261 | 0.00019261 | 0.00019261 | 0.0 | 0.00 Modify | 0.83153 | 0.83153 | 0.83153 | 0.0 | 0.36 Other | | 0.1067 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311424 ave 311424 max 311424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311424 Ave neighs/atom = 77.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.616008962974, Press = 0.951852392250876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13841.672 -13841.672 -14014.334 -14014.334 334.02656 334.02656 47766.523 47766.523 1985.3611 1985.3611 33000 -13840.879 -13840.879 -14012.894 -14012.894 332.77493 332.77493 47791.485 47791.485 1238.0454 1238.0454 Loop time of 201.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.012 hours/ns, 4.959 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.73 | 200.73 | 200.73 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14391 | 0.14391 | 0.14391 | 0.0 | 0.07 Output | 0.00019178 | 0.00019178 | 0.00019178 | 0.0 | 0.00 Modify | 0.67261 | 0.67261 | 0.67261 | 0.0 | 0.33 Other | | 0.0962 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311464 ave 311464 max 311464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311464 Ave neighs/atom = 77.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516060300631, Press = 3.1847814489105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13840.879 -13840.879 -14012.894 -14012.894 332.77493 332.77493 47791.485 47791.485 1238.0454 1238.0454 34000 -13845.3 -13845.3 -14015.762 -14015.762 329.76938 329.76938 47873.457 47873.457 -1316.5216 -1316.5216 Loop time of 201.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.076 hours/ns, 4.954 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.96 | 200.96 | 200.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.07 Output | 0.00019063 | 0.00019063 | 0.00019063 | 0.0 | 0.00 Modify | 0.67199 | 0.67199 | 0.67199 | 0.0 | 0.33 Other | | 0.09637 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311490 ave 311490 max 311490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311490 Ave neighs/atom = 77.8725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448323236778, Press = 0.772933613305938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13845.3 -13845.3 -14015.762 -14015.762 329.76938 329.76938 47873.457 47873.457 -1316.5216 -1316.5216 35000 -13842.645 -13842.645 -14013.472 -14013.472 330.47694 330.47694 47859.864 47859.864 -561.98031 -561.98031 Loop time of 202.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.113 hours/ns, 4.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.09 | 201.09 | 201.09 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.07 Output | 0.00019284 | 0.00019284 | 0.00019284 | 0.0 | 0.00 Modify | 0.67347 | 0.67347 | 0.67347 | 0.0 | 0.33 Other | | 0.09635 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311364 ave 311364 max 311364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311364 Ave neighs/atom = 77.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441085105129, Press = -0.746315986283005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13842.645 -13842.645 -14013.472 -14013.472 330.47694 330.47694 47859.864 47859.864 -561.98031 -561.98031 36000 -13839.507 -13839.507 -14012.893 -14012.893 335.42775 335.42775 47813.382 47813.382 605.93466 605.93466 Loop time of 200.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.611 hours/ns, 4.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.29 | 199.29 | 199.29 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.07 Output | 0.00019177 | 0.00019177 | 0.00019177 | 0.0 | 0.00 Modify | 0.66767 | 0.66767 | 0.66767 | 0.0 | 0.33 Other | | 0.09633 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311388 ave 311388 max 311388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311388 Ave neighs/atom = 77.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410073187685, Press = -1.0306913805447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13839.507 -13839.507 -14012.893 -14012.893 335.42775 335.42775 47813.382 47813.382 605.93466 605.93466 37000 -13841.618 -13841.618 -14014.937 -14014.937 335.29735 335.29735 47748.036 47748.036 2363.1552 2363.1552 Loop time of 200.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.613 hours/ns, 4.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.3 | 199.3 | 199.3 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.07 Output | 0.00024703 | 0.00024703 | 0.00024703 | 0.0 | 0.00 Modify | 0.6702 | 0.6702 | 0.6702 | 0.0 | 0.33 Other | | 0.09671 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311450 ave 311450 max 311450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311450 Ave neighs/atom = 77.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416314298351, Press = -1.45590369479319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13841.618 -13841.618 -14014.937 -14014.937 335.29735 335.29735 47748.036 47748.036 2363.1552 2363.1552 38000 -13843.696 -13843.696 -14012.02 -14012.02 325.63427 325.63427 47740.744 47740.744 2558.6576 2558.6576 Loop time of 200.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.656 hours/ns, 4.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.45 | 199.45 | 199.45 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.07 Output | 0.00024789 | 0.00024789 | 0.00024789 | 0.0 | 0.00 Modify | 0.67059 | 0.67059 | 0.67059 | 0.0 | 0.33 Other | | 0.09718 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311522 ave 311522 max 311522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311522 Ave neighs/atom = 77.8805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478852137386, Press = -0.341170724570319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13843.696 -13843.696 -14012.02 -14012.02 325.63427 325.63427 47740.744 47740.744 2558.6576 2558.6576 39000 -13846.802 -13846.802 -14013.845 -14013.845 323.15603 323.15603 47793.693 47793.693 1119.7569 1119.7569 Loop time of 200.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.629 hours/ns, 4.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.35 | 199.35 | 199.35 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 0.07 Output | 0.0002509 | 0.0002509 | 0.0002509 | 0.0 | 0.00 Modify | 0.67074 | 0.67074 | 0.67074 | 0.0 | 0.33 Other | | 0.0972 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311468 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 77.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4897295537, Press = 0.321222153813763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13846.802 -13846.802 -14013.845 -14013.845 323.15603 323.15603 47793.693 47793.693 1119.7569 1119.7569 40000 -13839.46 -13839.46 -14015.739 -14015.739 341.02317 341.02317 47816.948 47816.948 644.6668 644.6668 Loop time of 200.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.640 hours/ns, 4.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.39 | 199.39 | 199.39 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14277 | 0.14277 | 0.14277 | 0.0 | 0.07 Output | 0.00019216 | 0.00019216 | 0.00019216 | 0.0 | 0.00 Modify | 0.67211 | 0.67211 | 0.67211 | 0.0 | 0.34 Other | | 0.09778 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311526 ave 311526 max 311526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311526 Ave neighs/atom = 77.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419658706934, Press = 0.0617653548001349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13839.46 -13839.46 -14015.739 -14015.739 341.02317 341.02317 47816.948 47816.948 644.6668 644.6668 41000 -13835.973 -13835.973 -14011.899 -14011.899 340.3406 340.3406 47849.818 47849.818 -216.34705 -216.34705 Loop time of 200.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.690 hours/ns, 4.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.57 | 199.57 | 199.57 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.07 Output | 0.00024381 | 0.00024381 | 0.00024381 | 0.0 | 0.00 Modify | 0.67218 | 0.67218 | 0.67218 | 0.0 | 0.34 Other | | 0.09751 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311506 ave 311506 max 311506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311506 Ave neighs/atom = 77.8765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410214327403, Press = 0.266101498774284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13835.973 -13835.973 -14011.899 -14011.899 340.3406 340.3406 47849.818 47849.818 -216.34705 -216.34705 42000 -13843.495 -13843.495 -14015.831 -14015.831 333.395 333.395 47866.594 47866.594 -717.36244 -717.36244 Loop time of 200.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.594 hours/ns, 4.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.23 | 199.23 | 199.23 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.07 Output | 0.00019295 | 0.00019295 | 0.00019295 | 0.0 | 0.00 Modify | 0.67035 | 0.67035 | 0.67035 | 0.0 | 0.33 Other | | 0.09697 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311402 ave 311402 max 311402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311402 Ave neighs/atom = 77.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424000599358, Press = 1.04263828767227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13843.495 -13843.495 -14015.831 -14015.831 333.395 333.395 47866.594 47866.594 -717.36244 -717.36244 43000 -13839.809 -13839.809 -14017.572 -14017.572 343.89598 343.89598 47915.324 47915.324 -2252.1231 -2252.1231 Loop time of 200.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.589 hours/ns, 4.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.21 | 199.21 | 199.21 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.07 Output | 0.00019228 | 0.00019228 | 0.00019228 | 0.0 | 0.00 Modify | 0.67088 | 0.67088 | 0.67088 | 0.0 | 0.34 Other | | 0.097 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311544 ave 311544 max 311544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311544 Ave neighs/atom = 77.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40145729504, Press = 0.707028088715835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13839.809 -13839.809 -14017.572 -14017.572 343.89598 343.89598 47915.324 47915.324 -2252.1231 -2252.1231 44000 -13841.056 -13841.056 -14014.944 -14014.944 336.39856 336.39856 47879.731 47879.731 -1181.5998 -1181.5998 Loop time of 200.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.626 hours/ns, 4.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.34 | 199.34 | 199.34 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.07 Output | 0.00019183 | 0.00019183 | 0.00019183 | 0.0 | 0.00 Modify | 0.66996 | 0.66996 | 0.66996 | 0.0 | 0.33 Other | | 0.09692 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311388 ave 311388 max 311388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311388 Ave neighs/atom = 77.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341735402221, Press = -0.588569649988736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13841.056 -13841.056 -14014.944 -14014.944 336.39856 336.39856 47879.731 47879.731 -1181.5998 -1181.5998 45000 -13843.931 -13843.931 -14011.56 -14011.56 324.28972 324.28972 47859.518 47859.518 -941.02562 -941.02562 Loop time of 200.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.599 hours/ns, 4.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.24 | 199.24 | 199.24 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1417 | 0.1417 | 0.1417 | 0.0 | 0.07 Output | 0.00019615 | 0.00019615 | 0.00019615 | 0.0 | 0.00 Modify | 0.6709 | 0.6709 | 0.6709 | 0.0 | 0.34 Other | | 0.09794 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311372 ave 311372 max 311372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311372 Ave neighs/atom = 77.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3029767417, Press = -0.744536850168513 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13843.931 -13843.931 -14011.56 -14011.56 324.28972 324.28972 47859.518 47859.518 -941.02562 -941.02562 46000 -13843.002 -13843.002 -14011.85 -14011.85 326.64701 326.64701 47852.981 47852.981 -457.10915 -457.10915 Loop time of 200.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.722 hours/ns, 4.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.69 | 199.69 | 199.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14307 | 0.14307 | 0.14307 | 0.0 | 0.07 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.67043 | 0.67043 | 0.67043 | 0.0 | 0.33 Other | | 0.0976 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311372 ave 311372 max 311372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311372 Ave neighs/atom = 77.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342654170044, Press = -0.220839472395247 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13843.002 -13843.002 -14011.85 -14011.85 326.64701 326.64701 47852.981 47852.981 -457.10915 -457.10915 47000 -13845.58 -13845.58 -14014.576 -14014.576 326.93478 326.93478 47850.027 47850.027 -413.52063 -413.52063 Loop time of 201.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.889 hours/ns, 4.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.29 | 200.29 | 200.29 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14237 | 0.14237 | 0.14237 | 0.0 | 0.07 Output | 0.00019279 | 0.00019279 | 0.00019279 | 0.0 | 0.00 Modify | 0.67336 | 0.67336 | 0.67336 | 0.0 | 0.33 Other | | 0.09684 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311468 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 77.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371051253845, Press = -0.601568776304409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13845.58 -13845.58 -14014.576 -14014.576 326.93478 326.93478 47850.027 47850.027 -413.52063 -413.52063 48000 -13837.085 -13837.085 -14012.83 -14012.83 339.99034 339.99034 47848.383 47848.383 -291.4521 -291.4521 Loop time of 200.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.658 hours/ns, 4.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.46 | 199.46 | 199.46 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14236 | 0.14236 | 0.14236 | 0.0 | 0.07 Output | 0.00024775 | 0.00024775 | 0.00024775 | 0.0 | 0.00 Modify | 0.67029 | 0.67029 | 0.67029 | 0.0 | 0.33 Other | | 0.09733 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311394 ave 311394 max 311394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311394 Ave neighs/atom = 77.8485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385979654479, Press = -0.484613486338493 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13837.085 -13837.085 -14012.83 -14012.83 339.99034 339.99034 47848.383 47848.383 -291.4521 -291.4521 49000 -13839.986 -13839.986 -14011.558 -14011.558 331.91846 331.91846 47800.542 47800.542 1019.8662 1019.8662 Loop time of 200.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.671 hours/ns, 4.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.51 | 199.51 | 199.51 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14218 | 0.14218 | 0.14218 | 0.0 | 0.07 Output | 0.00019215 | 0.00019215 | 0.00019215 | 0.0 | 0.00 Modify | 0.67009 | 0.67009 | 0.67009 | 0.0 | 0.33 Other | | 0.09774 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311442 ave 311442 max 311442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311442 Ave neighs/atom = 77.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360626723567, Press = -0.386152539220733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13839.986 -13839.986 -14011.558 -14011.558 331.91846 331.91846 47800.542 47800.542 1019.8662 1019.8662 50000 -13841.458 -13841.458 -14014.619 -14014.619 334.99223 334.99223 47782.14 47782.14 1337.3221 1337.3221 Loop time of 200.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.587 hours/ns, 4.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.2 | 199.2 | 199.2 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.07 Output | 0.00019326 | 0.00019326 | 0.00019326 | 0.0 | 0.00 Modify | 0.6724 | 0.6724 | 0.6724 | 0.0 | 0.34 Other | | 0.0975 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311366 ave 311366 max 311366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311366 Ave neighs/atom = 77.8415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.317309821105, Press = 0.647407019273903 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13841.458 -13841.458 -14014.619 -14014.619 334.99223 334.99223 47782.14 47782.14 1337.3221 1337.3221 51000 -13844.864 -13844.864 -14015.466 -14015.466 330.04097 330.04097 47811.199 47811.199 686.69564 686.69564 Loop time of 200.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.667 hours/ns, 4.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.49 | 199.49 | 199.49 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1418 | 0.1418 | 0.1418 | 0.0 | 0.07 Output | 0.0001928 | 0.0001928 | 0.0001928 | 0.0 | 0.00 Modify | 0.67213 | 0.67213 | 0.67213 | 0.0 | 0.34 Other | | 0.09765 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311516 ave 311516 max 311516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311516 Ave neighs/atom = 77.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303523678517, Press = 1.06404655976043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13844.864 -13844.864 -14015.466 -14015.466 330.04097 330.04097 47811.199 47811.199 686.69564 686.69564 52000 -13844.592 -13844.592 -14015.459 - 271.01603 271.01603 47739.003 47739.003 1818.0626 1818.0626 Loop time of 197.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.858 hours/ns, 5.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.59 | 196.59 | 196.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13814 | 0.13814 | 0.13814 | 0.0 | 0.07 Output | 0.00050069 | 0.00050069 | 0.00050069 | 0.0 | 0.00 Modify | 0.66659 | 0.66659 | 0.66659 | 0.0 | 0.34 Other | | 0.09424 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311630 ave 311630 max 311630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311630 Ave neighs/atom = 77.9075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42624614164, Press = 0.658060428373241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13894.185 -13894.185 -14034.276 -14034.276 271.01603 271.01603 47739.003 47739.003 1818.0626 1818.0626 53000 -13897.162 -13897.162 -14036.278 -14036.278 269.12801 269.12801 47774.182 47774.182 648.40879 648.40879 Loop time of 197.381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.828 hours/ns, 5.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.48 | 196.48 | 196.48 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13879 | 0.13879 | 0.13879 | 0.0 | 0.07 Output | 0.0001935 | 0.0001935 | 0.0001935 | 0.0 | 0.00 Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 0.34 Other | | 0.09516 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311654 ave 311654 max 311654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311654 Ave neighs/atom = 77.9135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399178511977, Press = -0.815892966040889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13897.162 -13897.162 -14036.278 -14036.278 269.12801 269.12801 47774.182 47774.182 648.40879 648.40879 54000 -13891.963 -13891.963 -14034.067 -14034.067 274.90837 274.90837 47858.328 47858.328 -1682.6244 -1682.6244 Loop time of 196.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.568 hours/ns, 5.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.55 | 195.55 | 195.55 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.07 Output | 0.00018076 | 0.00018076 | 0.00018076 | 0.0 | 0.00 Modify | 0.6638 | 0.6638 | 0.6638 | 0.0 | 0.34 Other | | 0.09418 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311700 ave 311700 max 311700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311700 Ave neighs/atom = 77.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38198817064, Press = -0.286228469337991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13891.963 -13891.963 -14034.067 -14034.067 274.90837 274.90837 47858.328 47858.328 -1682.6244 -1682.6244 55000 -13891.075 -13891.075 -14033.236 -14033.236 275.02024 275.02024 47808.703 47808.703 -156.901 -156.901 Loop time of 188.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.316 hours/ns, 5.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.47 | 187.47 | 187.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13428 | 0.13428 | 0.13428 | 0.0 | 0.07 Output | 0.00019202 | 0.00019202 | 0.00019202 | 0.0 | 0.00 Modify | 0.63815 | 0.63815 | 0.63815 | 0.0 | 0.34 Other | | 0.09234 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311612 ave 311612 max 311612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311612 Ave neighs/atom = 77.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347471601781, Press = 0.842476125032698 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13891.075 -13891.075 -14033.236 -14033.236 275.02024 275.02024 47808.703 47808.703 -156.901 -156.901 56000 -13889.21 -13889.21 -14034.381 -14034.381 280.84277 280.84277 47784.66 47784.66 672.2215 672.2215 Loop time of 188.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.271 hours/ns, 5.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.31 | 187.31 | 187.31 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.07 Output | 0.00018162 | 0.00018162 | 0.00018162 | 0.0 | 0.00 Modify | 0.63973 | 0.63973 | 0.63973 | 0.0 | 0.34 Other | | 0.09207 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311682 ave 311682 max 311682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311682 Ave neighs/atom = 77.9205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320197789841, Press = 0.269527382490675 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13889.21 -13889.21 -14034.381 -14034.381 280.84277 280.84277 47784.66 47784.66 672.2215 672.2215 57000 -13893.358 -13893.358 -14036.508 -14036.508 276.93392 276.93392 47781.285 47781.285 655.06575 655.06575 Loop time of 189.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.591 hours/ns, 5.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.46 | 188.46 | 188.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.07 Output | 0.00019262 | 0.00019262 | 0.00019262 | 0.0 | 0.00 Modify | 0.64162 | 0.64162 | 0.64162 | 0.0 | 0.34 Other | | 0.09283 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311690 ave 311690 max 311690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311690 Ave neighs/atom = 77.9225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.334014009615, Press = 0.284366487353567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13893.358 -13893.358 -14036.508 -14036.508 276.93392 276.93392 47781.285 47781.285 655.06575 655.06575 58000 -13890.881 -13890.881 -14033.167 -14033.167 275.26159 275.26159 47818.786 47818.786 -439.1137 -439.1137 Loop time of 192.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.490 hours/ns, 5.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.68 | 191.68 | 191.68 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1354 | 0.1354 | 0.1354 | 0.0 | 0.07 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.65251 | 0.65251 | 0.65251 | 0.0 | 0.34 Other | | 0.09307 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311650 ave 311650 max 311650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311650 Ave neighs/atom = 77.9125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379426893794, Press = -0.111585827391535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13890.881 -13890.881 -14033.167 -14033.167 275.26159 275.26159 47818.786 47818.786 -439.1137 -439.1137 59000 -13893.428 -13893.428 -14032.559 -14032.559 269.15877 269.15877 47818.9 47818.9 -602.64897 -602.64897 Loop time of 187.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.089 hours/ns, 5.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.66 | 186.66 | 186.66 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.07 Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.00 Modify | 0.636 | 0.636 | 0.636 | 0.0 | 0.34 Other | | 0.09187 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311602 ave 311602 max 311602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311602 Ave neighs/atom = 77.9005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372262593388, Press = 1.06923423377921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13893.428 -13893.428 -14032.559 -14032.559 269.15877 269.15877 47818.9 47818.9 -602.64897 -602.64897 60000 -13895.399 -13895.399 -14036.552 -14036.552 273.06996 273.06996 47715.944 47715.944 2396.8264 2396.8264 Loop time of 189.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.521 hours/ns, 5.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.21 | 188.21 | 188.21 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13386 | 0.13386 | 0.13386 | 0.0 | 0.07 Output | 0.00018132 | 0.00018132 | 0.00018132 | 0.0 | 0.00 Modify | 0.64338 | 0.64338 | 0.64338 | 0.0 | 0.34 Other | | 0.09195 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311604 ave 311604 max 311604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311604 Ave neighs/atom = 77.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373096743336, Press = 0.194236971725091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13895.399 -13895.399 -14036.552 -14036.552 273.06996 273.06996 47715.944 47715.944 2396.8264 2396.8264 61000 -13891.602 -13891.602 -14032.489 -14032.489 272.55624 272.55624 47822.234 47822.234 -514.17818 -514.17818 Loop time of 188.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.246 hours/ns, 5.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.22 | 187.22 | 187.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13216 | 0.13216 | 0.13216 | 0.0 | 0.07 Output | 0.00018189 | 0.00018189 | 0.00018189 | 0.0 | 0.00 Modify | 0.63927 | 0.63927 | 0.63927 | 0.0 | 0.34 Other | | 0.09181 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311744 ave 311744 max 311744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311744 Ave neighs/atom = 77.936 Neighbor list builds = 0 Dangerous builds = 0 47801.0909266135 LAMMPS calculation completed