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 = 3.8890873 3.8890873 3.8890873 Created orthogonal box = (0 0 0) to (38.890873 38.890873 38.890873) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.890873 38.890873 38.890873) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4450444068 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_008996216289_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15467.791 -15467.791 -15640 -15640 333.15 333.15 58822.445 58822.445 3127.0321 3127.0321 1000 -15299.786 -15299.786 -15472.367 -15472.367 333.8689 333.8689 59667.766 59667.766 -1371.4511 -1371.4511 Loop time of 208.193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.832 hours/ns, 4.803 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 | 207.19 | 207.19 | 207.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.07 Output | 0.00023996 | 0.00023996 | 0.00023996 | 0.0 | 0.00 Modify | 0.74377 | 0.74377 | 0.74377 | 0.0 | 0.36 Other | | 0.09974 | | | 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15299.786 -15299.786 -15472.367 -15472.367 333.8689 333.8689 59667.766 59667.766 -1371.4511 -1371.4511 2000 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.8249 2799.8249 Loop time of 230.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.945 hours/ns, 4.344 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 | 229.12 | 229.12 | 229.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.07 Output | 0.00028866 | 0.00028866 | 0.00028866 | 0.0 | 0.00 Modify | 0.8145 | 0.8145 | 0.8145 | 0.0 | 0.35 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: 312006 ave 312006 max 312006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312006 Ave neighs/atom = 78.0015 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.8249 2799.8249 3000 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.9031 -631.9031 Loop time of 212.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.068 hours/ns, 4.703 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 | 211.67 | 211.67 | 211.67 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.07 Output | 0.00023887 | 0.00023887 | 0.00023887 | 0.0 | 0.00 Modify | 0.71945 | 0.71945 | 0.71945 | 0.0 | 0.34 Other | | 0.1015 | | | 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: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.9031 -631.9031 4000 -15299.036 -15299.036 -15475.074 -15475.074 340.55771 340.55771 59618.988 59618.988 108.30409 108.30409 Loop time of 225.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.523 hours/ns, 4.443 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 | 224.03 | 224.03 | 224.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.07 Output | 0.00023416 | 0.00023416 | 0.00023416 | 0.0 | 0.00 Modify | 0.78538 | 0.78538 | 0.78538 | 0.0 | 0.35 Other | | 0.1055 | | | 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: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15299.036 -15299.036 -15475.074 -15475.074 340.55771 340.55771 59618.988 59618.988 108.30409 108.30409 5000 -15305.129 -15305.129 -15475.185 -15475.185 328.98523 328.98523 59569.06 59569.06 1400.8807 1400.8807 Loop time of 223.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.181 hours/ns, 4.467 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 | 222.8 | 222.8 | 222.8 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15928 | 0.15928 | 0.15928 | 0.0 | 0.07 Output | 0.0002299 | 0.0002299 | 0.0002299 | 0.0 | 0.00 Modify | 0.78659 | 0.78659 | 0.78659 | 0.0 | 0.35 Other | | 0.1053 | | | 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: 312034 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.937765744375, Press = -578.715398982919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15305.129 -15305.129 -15475.185 -15475.185 328.98523 328.98523 59569.06 59569.06 1400.8807 1400.8807 6000 -15303.445 -15303.445 -15474.807 -15474.807 331.5113 331.5113 59660.977 59660.977 -1527.9007 -1527.9007 Loop time of 213.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.423 hours/ns, 4.675 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 | 212.91 | 212.91 | 212.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.07 Output | 0.00019132 | 0.00019132 | 0.00019132 | 0.0 | 0.00 Modify | 0.75905 | 0.75905 | 0.75905 | 0.0 | 0.35 Other | | 0.1013 | | | 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: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599192264927, Press = -57.5250826761894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.445 -15303.445 -15474.807 -15474.807 331.5113 331.5113 59660.977 59660.977 -1527.9007 -1527.9007 7000 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3648725 5.3648725 Loop time of 225.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.588 hours/ns, 4.438 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 | 224.21 | 224.21 | 224.21 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.07 Output | 0.00024654 | 0.00024654 | 0.00024654 | 0.0 | 0.00 Modify | 0.83528 | 0.83528 | 0.83528 | 0.0 | 0.37 Other | | 0.1066 | | | 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: 312018 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.0045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123920508082, Press = -16.7585395240227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3648725 5.3648725 8000 -15305.111 -15305.111 -15479.362 -15479.362 337.10094 337.10094 59604.812 59604.812 -99.163881 -99.163881 Loop time of 226.083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.801 hours/ns, 4.423 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 | 225 | 225 | 225 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.07 Output | 0.00018864 | 0.00018864 | 0.00018864 | 0.0 | 0.00 Modify | 0.81769 | 0.81769 | 0.81769 | 0.0 | 0.36 Other | | 0.1049 | | | 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: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431185428934, Press = -28.5053890973576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15305.111 -15305.111 -15479.362 -15479.362 337.10094 337.10094 59604.812 59604.812 -99.163881 -99.163881 9000 -15299.637 -15299.637 -15473.465 -15473.465 336.28116 336.28116 59636.038 59636.038 -245.2601 -245.2601 Loop time of 229.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.743 hours/ns, 4.358 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 | 228.37 | 228.37 | 228.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.07 Output | 0.0002475 | 0.0002475 | 0.0002475 | 0.0 | 0.00 Modify | 0.83637 | 0.83637 | 0.83637 | 0.0 | 0.36 Other | | 0.1061 | | | 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: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.77329585524, Press = -9.17086620587914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15299.637 -15299.637 -15473.465 -15473.465 336.28116 336.28116 59636.038 59636.038 -245.2601 -245.2601 10000 -15304.142 -15304.142 -15476.114 -15476.114 332.69076 332.69076 59561.789 59561.789 1706.4993 1706.4993 Loop time of 224.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.358 hours/ns, 4.455 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 | 223.41 | 223.41 | 223.41 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.07 Output | 0.00024767 | 0.00024767 | 0.00024767 | 0.0 | 0.00 Modify | 0.81506 | 0.81506 | 0.81506 | 0.0 | 0.36 Other | | 0.1055 | | | 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: 312020 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.894137049573, Press = -4.2510463926316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.142 -15304.142 -15476.114 -15476.114 332.69076 332.69076 59561.789 59561.789 1706.4993 1706.4993 11000 -15308.033 -15308.033 -15477.213 -15477.213 327.28859 327.28859 59584.1 59584.1 650.24306 650.24306 Loop time of 220.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.177 hours/ns, 4.541 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 | 219.18 | 219.18 | 219.18 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.07 Output | 0.00023122 | 0.00023122 | 0.00023122 | 0.0 | 0.00 Modify | 0.79533 | 0.79533 | 0.79533 | 0.0 | 0.36 Other | | 0.104 | | | 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: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.970886442726, Press = -12.7945870028735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15308.033 -15308.033 -15477.213 -15477.213 327.28859 327.28859 59584.1 59584.1 650.24306 650.24306 12000 -15309.321 -15309.321 -15475.825 -15475.825 322.11386 322.11386 59648.476 59648.476 -1226.0108 -1226.0108 Loop time of 226.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.954 hours/ns, 4.412 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 | 225.54 | 225.54 | 225.54 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 0.07 Output | 0.00018984 | 0.00018984 | 0.00018984 | 0.0 | 0.00 Modify | 0.82553 | 0.82553 | 0.82553 | 0.0 | 0.36 Other | | 0.1057 | | | 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: 311972 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.786757443444, Press = -13.2042434633934 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15309.321 -15309.321 -15475.825 -15475.825 322.11386 322.11386 59648.476 59648.476 -1226.0108 -1226.0108 13000 -15303.584 -15303.584 -15475.325 -15475.325 332.24426 332.24426 59652.167 59652.167 -1017.1689 -1017.1689 Loop time of 208.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.963 hours/ns, 4.792 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 | 207.68 | 207.68 | 207.68 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.07 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.73617 | 0.73617 | 0.73617 | 0.0 | 0.35 Other | | 0.09921 | | | 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: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562618784782, Press = -3.66318034619954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.584 -15303.584 -15475.325 -15475.325 332.24426 332.24426 59652.167 59652.167 -1017.1689 -1017.1689 14000 -15298.483 -15298.483 -15473.097 -15473.097 337.80341 337.80341 59566.528 59566.528 2013.7527 2013.7527 Loop time of 210.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.538 hours/ns, 4.745 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 | 209.74 | 209.74 | 209.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1516 | 0.1516 | 0.1516 | 0.0 | 0.07 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.74149 | 0.74149 | 0.74149 | 0.0 | 0.35 Other | | 0.1006 | | | 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447813316003, Press = -3.67818189503361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15298.483 -15298.483 -15473.097 -15473.097 337.80341 337.80341 59566.528 59566.528 2013.7527 2013.7527 15000 -15304.955 -15304.955 -15473.304 -15473.304 325.68177 325.68177 59627.782 59627.782 -230.10532 -230.10532 Loop time of 213.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.241 hours/ns, 4.689 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 | 212.25 | 212.25 | 212.25 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.07 Output | 0.00025182 | 0.00025182 | 0.00025182 | 0.0 | 0.00 Modify | 0.76034 | 0.76034 | 0.76034 | 0.0 | 0.36 Other | | 0.1014 | | | 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: 312088 ave 312088 max 312088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312088 Ave neighs/atom = 78.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.584994397059, Press = -6.65883923490419 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.955 -15304.955 -15473.304 -15473.304 325.68177 325.68177 59627.782 59627.782 -230.10532 -230.10532 16000 -15301.805 -15301.805 -15474.835 -15474.835 334.73925 334.73925 59655.529 59655.529 -1182.8191 -1182.8191 Loop time of 226.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 63.015 hours/ns, 4.408 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 | 225.76 | 225.76 | 225.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.07 Output | 0.00025995 | 0.00025995 | 0.00025995 | 0.0 | 0.00 Modify | 0.8249 | 0.8249 | 0.8249 | 0.0 | 0.36 Other | | 0.1062 | | | 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: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.686591713564, Press = -0.0629476503612963 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15301.805 -15301.805 -15474.835 -15474.835 334.73925 334.73925 59655.529 59655.529 -1182.8191 -1182.8191 17000 -15304.558 -15304.558 -15477.196 -15477.196 333.98086 333.98086 59563.844 59563.844 1526.7613 1526.7613 Loop time of 230.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.029 hours/ns, 4.338 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 | 229.38 | 229.38 | 229.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16452 | 0.16452 | 0.16452 | 0.0 | 0.07 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.85243 | 0.85243 | 0.85243 | 0.0 | 0.37 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: 312064 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636197922817, Press = -0.186375323888143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.558 -15304.558 -15477.196 -15477.196 333.98086 333.98086 59563.844 59563.844 1526.7613 1526.7613 18000 -15298.967 -15298.967 -15473.537 -15473.537 337.71733 337.71733 59605.671 59605.671 578.47181 578.47181 Loop time of 230.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.940 hours/ns, 4.344 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 | 229.07 | 229.07 | 229.07 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16338 | 0.16338 | 0.16338 | 0.0 | 0.07 Output | 0.00023943 | 0.00023943 | 0.00023943 | 0.0 | 0.00 Modify | 0.84023 | 0.84023 | 0.84023 | 0.0 | 0.37 Other | | 0.1075 | | | 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: 312058 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.764260126341, Press = -4.09432942998325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15298.967 -15298.967 -15473.537 -15473.537 337.71733 337.71733 59605.671 59605.671 578.47181 578.47181 19000 -15301.219 -15301.219 -15475.572 -15475.572 337.29861 337.29861 59668.893 59668.893 -1712.5097 -1712.5097 Loop time of 223.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.170 hours/ns, 4.468 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 | 222.73 | 222.73 | 222.73 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16015 | 0.16015 | 0.16015 | 0.0 | 0.07 Output | 0.00019057 | 0.00019057 | 0.00019057 | 0.0 | 0.00 Modify | 0.81553 | 0.81553 | 0.81553 | 0.0 | 0.36 Other | | 0.1059 | | | 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: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.702805392401, Press = -5.24223577114362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15301.219 -15301.219 -15475.572 -15475.572 337.29861 337.29861 59668.893 59668.893 -1712.5097 -1712.5097 20000 -15308.597 -15308.597 -15477.197 -15477.197 326.16869 326.16869 59618.406 59618.406 -353.26523 -353.26523 Loop time of 201.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.900 hours/ns, 4.969 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 | 200.3 | 200.3 | 200.3 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14567 | 0.14567 | 0.14567 | 0.0 | 0.07 Output | 0.00019086 | 0.00019086 | 0.00019086 | 0.0 | 0.00 Modify | 0.69787 | 0.69787 | 0.69787 | 0.0 | 0.35 Other | | 0.09744 | | | 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: 312014 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569615448939, Press = -2.23477961229991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15308.597 -15308.597 -15477.197 -15477.197 326.16869 326.16869 59618.406 59618.406 -353.26523 -353.26523 21000 -15304.966 -15304.966 -15474.84 -15474.84 328.63397 328.63397 59588.658 59588.658 926.05436 926.05436 Loop time of 221.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.506 hours/ns, 4.516 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 | 220.35 | 220.35 | 220.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.07 Output | 0.00018992 | 0.00018992 | 0.00018992 | 0.0 | 0.00 Modify | 0.80734 | 0.80734 | 0.80734 | 0.0 | 0.36 Other | | 0.1052 | | | 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: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.619619083792, Press = -0.220642749085265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.966 -15304.966 -15474.84 -15474.84 328.63397 328.63397 59588.658 59588.658 926.05436 926.05436 22000 -15300.093 -15300.093 -15473.666 -15473.666 335.79022 335.79022 59592.067 59592.067 1012.0913 1012.0913 Loop time of 221.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.482 hours/ns, 4.518 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 | 220.26 | 220.26 | 220.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.07 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.81023 | 0.81023 | 0.81023 | 0.0 | 0.37 Other | | 0.1065 | | | 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: 312008 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.663887931153, Press = -3.54889720067489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15300.093 -15300.093 -15473.666 -15473.666 335.79022 335.79022 59592.067 59592.067 1012.0913 1012.0913 23000 -15304.925 -15304.925 -15475.923 -15475.923 330.80695 330.80695 59639.815 59639.815 -837.61142 -837.61142 Loop time of 229.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.662 hours/ns, 4.363 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 | 228.07 | 228.07 | 228.07 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16417 | 0.16417 | 0.16417 | 0.0 | 0.07 Output | 0.00023289 | 0.00023289 | 0.00023289 | 0.0 | 0.00 Modify | 0.8417 | 0.8417 | 0.8417 | 0.0 | 0.37 Other | | 0.1066 | | | 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: 312068 ave 312068 max 312068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312068 Ave neighs/atom = 78.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591648615286, Press = -3.18946470897965 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.925 -15304.925 -15475.923 -15475.923 330.80695 330.80695 59639.815 59639.815 -837.61142 -837.61142 24000 -15303.023 -15303.023 -15475.308 -15475.308 333.29665 333.29665 59648.37 59648.37 -1125.6395 -1125.6395 Loop time of 205.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.084 hours/ns, 4.866 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 | 204.53 | 204.53 | 204.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.07 Output | 0.00019342 | 0.00019342 | 0.00019342 | 0.0 | 0.00 Modify | 0.72118 | 0.72118 | 0.72118 | 0.0 | 0.35 Other | | 0.0981 | | | 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: 312032 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450615501421, Press = -1.05616216060191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.023 -15303.023 -15475.308 -15475.308 333.29665 333.29665 59648.37 59648.37 -1125.6395 -1125.6395 25000 -15309.823 -15309.823 -15480.42 -15480.42 330.03249 330.03249 59603.255 59603.255 -182.68368 -182.68368 Loop time of 220.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.379 hours/ns, 4.526 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 | 219.91 | 219.91 | 219.91 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.07 Output | 0.00023719 | 0.00023719 | 0.00023719 | 0.0 | 0.00 Modify | 0.79423 | 0.79423 | 0.79423 | 0.0 | 0.36 Other | | 0.104 | | | 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: 312002 ave 312002 max 312002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312002 Ave neighs/atom = 78.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405323719841, Press = -0.961762821618683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15309.823 -15309.823 -15480.42 -15480.42 330.03249 330.03249 59603.255 59603.255 -182.68368 -182.68368 26000 -15301.404 -15301.404 -15474.575 -15474.575 335.00997 335.00997 59523.616 59523.616 3086.6977 3086.6977 Loop time of 228.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.510 hours/ns, 4.374 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 | 227.52 | 227.52 | 227.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16381 | 0.16381 | 0.16381 | 0.0 | 0.07 Output | 0.00018955 | 0.00018955 | 0.00018955 | 0.0 | 0.00 Modify | 0.84032 | 0.84032 | 0.84032 | 0.0 | 0.37 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: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.307867060974, Press = -2.13523248670585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15301.404 -15301.404 -15474.575 -15474.575 335.00997 335.00997 59523.616 59523.616 3086.6977 3086.6977 27000 -15299.331 -15299.331 -15474.924 -15474.924 339.6959 339.6959 59642.455 59642.455 -639.2939 -639.2939 Loop time of 225.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.676 hours/ns, 4.432 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 | 224.54 | 224.54 | 224.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16334 | 0.16334 | 0.16334 | 0.0 | 0.07 Output | 0.00019403 | 0.00019403 | 0.00019403 | 0.0 | 0.00 Modify | 0.82648 | 0.82648 | 0.82648 | 0.0 | 0.37 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: 312060 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.259662185372, Press = -3.8948584510889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15299.331 -15299.331 -15474.924 -15474.924 339.6959 339.6959 59642.455 59642.455 -639.2939 -639.2939 28000 -15304.922 -15304.922 -15477.344 -15477.344 333.56209 333.56209 59646.18 59646.18 -1093.9965 -1093.9965 Loop time of 230.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.049 hours/ns, 4.337 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 | 229.45 | 229.45 | 229.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.07 Output | 0.0002335 | 0.0002335 | 0.0002335 | 0.0 | 0.00 Modify | 0.85078 | 0.85078 | 0.85078 | 0.0 | 0.37 Other | | 0.1079 | | | 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: 312036 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306563251916, Press = -1.81445811134758 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.922 -15304.922 -15477.344 -15477.344 333.56209 333.56209 59646.18 59646.18 -1093.9965 -1093.9965 29000 -15302.132 -15302.132 -15475.401 -15475.401 335.20011 335.20011 59606.051 59606.051 347.75347 347.75347 Loop time of 224.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.342 hours/ns, 4.456 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 | 223.35 | 223.35 | 223.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.07 Output | 0.00019967 | 0.00019967 | 0.00019967 | 0.0 | 0.00 Modify | 0.81563 | 0.81563 | 0.81563 | 0.0 | 0.36 Other | | 0.1062 | | | 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: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326040718977, Press = -1.13113339370676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15302.132 -15302.132 -15475.401 -15475.401 335.20011 335.20011 59606.051 59606.051 347.75347 347.75347 30000 -15309.394 -15309.394 -15476.108 -15476.108 322.51948 322.51948 59575.594 59575.594 1144.0875 1144.0875 Loop time of 215.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.797 hours/ns, 4.645 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 | 214.24 | 214.24 | 214.24 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15685 | 0.15685 | 0.15685 | 0.0 | 0.07 Output | 0.00023325 | 0.00023325 | 0.00023325 | 0.0 | 0.00 Modify | 0.77235 | 0.77235 | 0.77235 | 0.0 | 0.36 Other | | 0.1032 | | | 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: 311980 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253505357862, Press = -1.82643983043051 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15309.394 -15309.394 -15476.108 -15476.108 322.51948 322.51948 59575.594 59575.594 1144.0875 1144.0875 31000 -15305.66 -15305.66 -15473.333 -15473.333 324.37503 324.37503 59589.98 59589.98 1104.109 1104.109 Loop time of 223.468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.074 hours/ns, 4.475 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 | 222.39 | 222.39 | 222.39 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.07 Output | 0.00026909 | 0.00026909 | 0.00026909 | 0.0 | 0.00 Modify | 0.81186 | 0.81186 | 0.81186 | 0.0 | 0.36 Other | | 0.1063 | | | 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.263068697005, Press = -1.99749836108677 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15305.66 -15305.66 -15473.333 -15473.333 324.37503 324.37503 59589.98 59589.98 1104.109 1104.109 32000 -15300.26 -15300.26 -15476.172 -15476.172 340.31354 340.31354 59642.361 59642.361 -786.55383 -786.55383 Loop time of 220.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.133 hours/ns, 4.544 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 | 219.02 | 219.02 | 219.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.07 Output | 0.00019576 | 0.00019576 | 0.00019576 | 0.0 | 0.00 Modify | 0.79928 | 0.79928 | 0.79928 | 0.0 | 0.36 Other | | 0.1049 | | | 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: 312064 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.263560116103, Press = -3.11029363272126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15300.26 -15300.26 -15476.172 -15476.172 340.31354 340.31354 59642.361 59642.361 -786.55383 -786.55383 33000 -15304.771 -15304.771 -15476.016 -15476.016 331.28616 331.28616 59645.54 59645.54 -1085.4696 -1085.4696 Loop time of 228.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.603 hours/ns, 4.367 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 | 227.86 | 227.86 | 227.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.07 Output | 0.00019736 | 0.00019736 | 0.00019736 | 0.0 | 0.00 Modify | 0.84175 | 0.84175 | 0.84175 | 0.0 | 0.37 Other | | 0.1078 | | | 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: 312042 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.0105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.327320129744, Press = -0.761826295645881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.771 -15304.771 -15476.016 -15476.016 331.28616 331.28616 59645.54 59645.54 -1085.4696 -1085.4696 34000 -15303.886 -15303.886 -15474.834 -15474.834 330.7109 330.7109 59586.91 59586.91 905.6373 905.6373 Loop time of 218.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.714 hours/ns, 4.575 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 | 217.52 | 217.52 | 217.52 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.07 Output | 0.00019548 | 0.00019548 | 0.00019548 | 0.0 | 0.00 Modify | 0.78544 | 0.78544 | 0.78544 | 0.0 | 0.36 Other | | 0.1043 | | | 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: 312020 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.348334439863, Press = -1.45722113229638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.886 -15303.886 -15474.834 -15474.834 330.7109 330.7109 59586.91 59586.91 905.6373 905.6373 35000 -15304.885 -15304.885 -15475.237 -15475.237 329.5584 329.5584 59589.437 59589.437 817.96754 817.96754 Loop time of 215.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.757 hours/ns, 4.648 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 | 214.1 | 214.1 | 214.1 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.07 Output | 0.000297 | 0.000297 | 0.000297 | 0.0 | 0.00 Modify | 0.76692 | 0.76692 | 0.76692 | 0.0 | 0.36 Other | | 0.1017 | | | 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33397376772, Press = -1.63821617911356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15304.885 -15304.885 -15475.237 -15475.237 329.5584 329.5584 59589.437 59589.437 817.96754 817.96754 36000 -15309.322 -15309.322 -15481.163 -15481.163 332.4384 332.4384 59573.915 59573.915 616.48341 616.48341 Loop time of 219.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.000 hours/ns, 4.554 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 | 218.55 | 218.55 | 218.55 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.07 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.79021 | 0.79021 | 0.79021 | 0.0 | 0.36 Other | | 0.1029 | | | 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: 312008 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321378968678, Press = -2.35964412200044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15309.322 -15309.322 -15481.163 -15481.163 332.4384 332.4384 59573.915 59573.915 616.48341 616.48341 37000 -15301.986 -15301.986 -15475.301 -15475.301 335.29034 335.29034 59713.901 59713.901 -3107.6828 -3107.6828 Loop time of 222.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.747 hours/ns, 4.499 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 | 221.23 | 221.23 | 221.23 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.07 Output | 0.00020138 | 0.00020138 | 0.00020138 | 0.0 | 0.00 Modify | 0.79462 | 0.79462 | 0.79462 | 0.0 | 0.36 Other | | 0.104 | | | 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.259956570849, Press = -3.09855259821762 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15301.986 -15301.986 -15475.301 -15475.301 335.29034 335.29034 59713.901 59713.901 -3107.6828 -3107.6828 38000 -15301.736 -15301.736 -15473.422 -15473.422 332.13652 332.13652 59644.033 59644.033 -514.07198 -514.07198 Loop time of 219.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.897 hours/ns, 4.561 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 | 218.18 | 218.18 | 218.18 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15933 | 0.15933 | 0.15933 | 0.0 | 0.07 Output | 0.0004646 | 0.0004646 | 0.0004646 | 0.0 | 0.00 Modify | 0.78356 | 0.78356 | 0.78356 | 0.0 | 0.36 Other | | 0.1027 | | | 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: 312014 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22079733531, Press = 0.690775719215567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15301.736 -15301.736 -15473.422 -15473.422 332.13652 332.13652 59644.033 59644.033 -514.07198 -514.07198 39000 -15310.162 -15310.162 -15479.753 -15479.753 328.08682 328.08682 59564.904 59564.904 1072.1537 1072.1537 Loop time of 230.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.114 hours/ns, 4.333 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 | 229.68 | 229.68 | 229.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.07 Output | 0.00019266 | 0.00019266 | 0.00019266 | 0.0 | 0.00 Modify | 0.85757 | 0.85757 | 0.85757 | 0.0 | 0.37 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195915172157, Press = -0.69705427418644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15310.162 -15310.162 -15479.753 -15479.753 328.08682 328.08682 59564.904 59564.904 1072.1537 1072.1537 40000 -15303.258 -15303.258 -15475.505 -15475.505 333.22393 333.22393 59625.404 59625.404 -291.94937 -291.94937 Loop time of 224.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.308 hours/ns, 4.458 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 | 223.22 | 223.22 | 223.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.07 Output | 0.00019278 | 0.00019278 | 0.00019278 | 0.0 | 0.00 Modify | 0.81582 | 0.81582 | 0.81582 | 0.0 | 0.36 Other | | 0.1062 | | | 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: 312066 ave 312066 max 312066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312066 Ave neighs/atom = 78.0165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164580599557, Press = -1.94897012825992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.258 -15303.258 -15475.505 -15475.505 333.22393 333.22393 59625.404 59625.404 -291.94937 -291.94937 41000 -15303.45 -15303.45 -15474.313 -15474.313 330.54644 330.54644 59590.08 59590.08 1104.7351 1104.7351 Loop time of 229.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.807 hours/ns, 4.353 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 | 228.6 | 228.6 | 228.6 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16552 | 0.16552 | 0.16552 | 0.0 | 0.07 Output | 0.00025419 | 0.00025419 | 0.00025419 | 0.0 | 0.00 Modify | 0.83415 | 0.83415 | 0.83415 | 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: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.104386846086, Press = -0.767707942684759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.45 -15303.45 -15474.313 -15474.313 330.54644 330.54644 59590.08 59590.08 1104.7351 1104.7351 42000 -15305.138 -15305.138 -15477.876 -15477.876 334.17385 334.17385 59564.309 59564.309 1440.9888 1440.9888 Loop time of 219.513 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.976 hours/ns, 4.556 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.46 | 218.46 | 218.46 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 0.07 Output | 0.00019187 | 0.00019187 | 0.00019187 | 0.0 | 0.00 Modify | 0.78694 | 0.78694 | 0.78694 | 0.0 | 0.36 Other | | 0.1044 | | | 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: 312062 ave 312062 max 312062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312062 Ave neighs/atom = 78.0155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119754831277, Press = -2.58179539384772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15305.138 -15305.138 -15477.876 -15477.876 334.17385 334.17385 59564.309 59564.309 1440.9888 1440.9888 43000 -15302.257 -15302.257 -15475.7 -15475.7 335.53809 335.53809 59690.365 59690.365 -2310.4545 -2310.4545 Loop time of 227.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.296 hours/ns, 4.389 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 | 226.76 | 226.76 | 226.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.07 Output | 0.00019194 | 0.00019194 | 0.00019194 | 0.0 | 0.00 Modify | 0.83611 | 0.83611 | 0.83611 | 0.0 | 0.37 Other | | 0.1061 | | | 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: 312016 ave 312016 max 312016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312016 Ave neighs/atom = 78.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148085461487, Press = -1.59987094471579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15302.257 -15302.257 -15475.7 -15475.7 335.53809 335.53809 59690.365 59690.365 -2310.4545 -2310.4545 44000 -15303.581 -15303.581 -15477.313 -15477.313 336.09652 336.09652 59640.785 59640.785 -878.91888 -878.91888 Loop time of 224.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.497 hours/ns, 4.445 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 | 223.9 | 223.9 | 223.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.07 Output | 0.00024984 | 0.00024984 | 0.00024984 | 0.0 | 0.00 Modify | 0.8175 | 0.8175 | 0.8175 | 0.0 | 0.36 Other | | 0.1063 | | | 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 = 333.150661981421, Press = -1.16656011430949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.581 -15303.581 -15477.313 -15477.313 336.09652 336.09652 59640.785 59640.785 -878.91888 -878.91888 45000 -15307.779 -15307.779 -15476.419 -15476.419 326.24522 326.24522 59624.57 59624.57 -519.46196 -519.46196 Loop time of 215.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.947 hours/ns, 4.634 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 | 214.78 | 214.78 | 214.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15645 | 0.15645 | 0.15645 | 0.0 | 0.07 Output | 0.00024902 | 0.00024902 | 0.00024902 | 0.0 | 0.00 Modify | 0.7723 | 0.7723 | 0.7723 | 0.0 | 0.36 Other | | 0.104 | | | 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: 312022 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.0055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.147296537397, Press = -1.23620162052174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15307.779 -15307.779 -15476.419 -15476.419 326.24522 326.24522 59624.57 59624.57 -519.46196 -519.46196 46000 -15302.774 -15302.774 -15474.207 -15474.207 331.64802 331.64802 59633.896 59633.896 -350.82701 -350.82701 Loop time of 220.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.141 hours/ns, 4.543 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 | 219.05 | 219.05 | 219.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.07 Output | 0.0002516 | 0.0002516 | 0.0002516 | 0.0 | 0.00 Modify | 0.79182 | 0.79182 | 0.79182 | 0.0 | 0.36 Other | | 0.105 | | | 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: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14499029885, Press = -0.832958211498654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15302.774 -15302.774 -15474.207 -15474.207 331.64802 331.64802 59633.896 59633.896 -350.82701 -350.82701 47000 -15302.634 -15302.634 -15473.854 -15473.854 331.23659 331.23659 59613.744 59613.744 264.11786 264.11786 Loop time of 217.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.370 hours/ns, 4.601 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 | 216.29 | 216.29 | 216.29 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.157 | 0.157 | 0.157 | 0.0 | 0.07 Output | 0.00030829 | 0.00030829 | 0.00030829 | 0.0 | 0.00 Modify | 0.77646 | 0.77646 | 0.77646 | 0.0 | 0.36 Other | | 0.1034 | | | 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: 312058 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081845580339, Press = -1.25319895867123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15302.634 -15302.634 -15473.854 -15473.854 331.23659 331.23659 59613.744 59613.744 264.11786 264.11786 48000 -15305.299 -15305.299 -15479.247 -15479.247 336.51388 336.51388 59625.555 59625.555 -764.89243 -764.89243 Loop time of 227.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.135 hours/ns, 4.400 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 | 226.18 | 226.18 | 226.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16416 | 0.16416 | 0.16416 | 0.0 | 0.07 Output | 0.00019224 | 0.00019224 | 0.00019224 | 0.0 | 0.00 Modify | 0.8338 | 0.8338 | 0.8338 | 0.0 | 0.37 Other | | 0.1075 | | | 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: 312032 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.09849094315, Press = -1.7693160692013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15305.299 -15305.299 -15479.247 -15479.247 336.51388 336.51388 59625.555 59625.555 -764.89243 -764.89243 49000 -15298.823 -15298.823 -15473.355 -15473.355 337.64406 337.64406 59673.038 59673.038 -1640.2669 -1640.2669 Loop time of 216.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.229 hours/ns, 4.612 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 | 215.78 | 215.78 | 215.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.07 Output | 0.00019173 | 0.00019173 | 0.00019173 | 0.0 | 0.00 Modify | 0.77829 | 0.77829 | 0.77829 | 0.0 | 0.36 Other | | 0.1044 | | | 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: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14928718703, Press = -0.801682478993123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15298.823 -15298.823 -15473.355 -15473.355 337.64406 337.64406 59673.038 59673.038 -1640.2669 -1640.2669 50000 -15303.973 -15303.973 -15475.367 -15475.367 331.57446 331.57446 59584.017 59584.017 992.0616 992.0616 Loop time of 217.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.338 hours/ns, 4.604 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 | 216.17 | 216.17 | 216.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15674 | 0.15674 | 0.15674 | 0.0 | 0.07 Output | 0.00019139 | 0.00019139 | 0.00019139 | 0.0 | 0.00 Modify | 0.78378 | 0.78378 | 0.78378 | 0.0 | 0.36 Other | | 0.1064 | | | 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: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174362198711, Press = 0.288503958150681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.973 -15303.973 -15475.367 -15475.367 331.57446 331.57446 59584.017 59584.017 992.0616 992.0616 51000 -15300.487 -15300.487 -15477.036 -15477.036 341.54619 341.54619 59605.335 59605.335 168.81377 168.81377 Loop time of 222.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.812 hours/ns, 4.494 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 | 221.44 | 221.44 | 221.44 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 0.07 Output | 0.00024222 | 0.00024222 | 0.00024222 | 0.0 | 0.00 Modify | 0.81326 | 0.81326 | 0.81326 | 0.0 | 0.37 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: 312052 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.215483717307, Press = -1.21609151353456 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15300.487 -15300.487 -15477.036 -15477.036 341.54619 341.54619 59605.335 59605.335 168.81377 168.81377 52000 -15302.625 -15302.625 -15475.966 -15475.966 335.33969 335.33969 59615.799 59615.799 -42.314542 -42.314542 Loop time of 223.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.032 hours/ns, 4.478 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 | 222.23 | 222.23 | 222.23 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.07 Output | 0.0001891 | 0.0001891 | 0.0001891 | 0.0 | 0.00 Modify | 0.81221 | 0.81221 | 0.81221 | 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: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206843386125, Press = -1.34156729316403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15302.625 -15302.625 -15475.966 -15475.966 335.33969 335.33969 59615.799 59615.799 -42.314542 -42.314542 53000 -15303.762 -15303.762 -15476.778 -15476.778 334.7106 334.7106 59619.691 59619.691 -292.41692 -292.41692 Loop time of 211.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.628 hours/ns, 4.738 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 | 210.05 | 210.05 | 210.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.07 Output | 0.00023662 | 0.00023662 | 0.00023662 | 0.0 | 0.00 Modify | 0.74839 | 0.74839 | 0.74839 | 0.0 | 0.35 Other | | 0.1052 | | | 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: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206560813265, Press = -0.690064569470164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.762 -15303.762 -15476.778 -15476.778 334.7106 334.7106 59619.691 59619.691 -292.41692 -292.41692 54000 -15305.825 -15305.825 -15474.767 -15474.767 326.82921 326.82921 59610.295 59610.295 71.018999 71.018999 Loop time of 228.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.335 hours/ns, 4.386 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 | 226.89 | 226.89 | 226.89 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.07 Output | 0.00019136 | 0.00019136 | 0.00019136 | 0.0 | 0.00 Modify | 0.83813 | 0.83813 | 0.83813 | 0.0 | 0.37 Other | | 0.1115 | | | 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: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.190661417595, Press = -0.781408508419897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15305.825 -15305.825 -15474.767 -15474.767 326.82921 326.82921 59610.295 59610.295 71.018999 71.018999 55000 -15301.553 -15301.553 -15473.498 -15473.498 332.63948 332.63948 59583.381 59583.381 1197.5427 1197.5427 Loop time of 215.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.986 hours/ns, 4.631 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 | 214.91 | 214.91 | 214.91 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 0.07 Output | 0.00029614 | 0.00029614 | 0.00029614 | 0.0 | 0.00 Modify | 0.77462 | 0.77462 | 0.77462 | 0.0 | 0.36 Other | | 0.1063 | | | 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: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153540523762, Press = -0.350260252434545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15301.553 -15301.553 -15473.498 -15473.498 332.63948 332.63948 59583.381 59583.381 1197.5427 1197.5427 56000 -15308.667 -15308.667 -15480.944 -15480.944 333.28107 333.28107 59543.191 59543.191 1611.6662 1611.6662 Loop time of 230.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.008 hours/ns, 4.340 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 | 229.31 | 229.31 | 229.31 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16454 | 0.16454 | 0.16454 | 0.0 | 0.07 Output | 0.00019262 | 0.00019262 | 0.00019262 | 0.0 | 0.00 Modify | 0.84153 | 0.84153 | 0.84153 | 0.0 | 0.37 Other | | 0.1102 | | | 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: 312056 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153391246117, Press = -1.53592449428482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15308.667 -15308.667 -15480.944 -15480.944 333.28107 333.28107 59543.191 59543.191 1611.6662 1611.6662 57000 -15300.32 -15300.32 -15474.816 -15474.816 337.57539 337.57539 59692.591 59692.591 -2332.6639 -2332.6639 Loop time of 231.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.276 hours/ns, 4.322 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 | 230.26 | 230.26 | 230.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.07 Output | 0.00019229 | 0.00019229 | 0.00019229 | 0.0 | 0.00 Modify | 0.85311 | 0.85311 | 0.85311 | 0.0 | 0.37 Other | | 0.1105 | | | 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.131039219181, Press = -2.24742425274102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15300.32 -15300.32 -15474.816 -15474.816 337.57539 337.57539 59692.591 59692.591 -2332.6639 -2332.6639 58000 -15303.327 -15303.327 -15476.191 -15476.191 334.41815 334.41815 59647.529 59647.529 -1037.7445 -1037.7445 Loop time of 224.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.467 hours/ns, 4.447 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 | 223.8 | 223.8 | 223.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.07 Output | 0.00025954 | 0.00025954 | 0.00025954 | 0.0 | 0.00 Modify | 0.81279 | 0.81279 | 0.81279 | 0.0 | 0.36 Other | | 0.1088 | | | 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: 312064 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.147387543787, Press = -0.593557027208855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.327 -15303.327 -15476.191 -15476.191 334.41815 334.41815 59647.529 59647.529 -1037.7445 -1037.7445 59000 -15303.596 -15303.596 -15476.547 -15476.547 334.58521 334.58521 59611.095 59611.095 -98.243627 -98.243627 Loop time of 223.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 61.946 hours/ns, 4.484 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 | 221.91 | 221.91 | 221.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.07 Output | 0.00019532 | 0.00019532 | 0.00019532 | 0.0 | 0.00 Modify | 0.82073 | 0.82073 | 0.82073 | 0.0 | 0.37 Other | | 0.1084 | | | 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: 312028 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.183188636789, Press = -1.3284009590953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.596 -15303.596 -15476.547 -15476.547 334.58521 334.58521 59611.095 59611.095 -98.243627 -98.243627 60000 -15303.333 -15303.333 -15474.589 -15474.589 331.30627 331.30627 59636.528 59636.528 -556.11645 -556.11645 Loop time of 228.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.445 hours/ns, 4.378 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 | 227.3 | 227.3 | 227.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16491 | 0.16491 | 0.16491 | 0.0 | 0.07 Output | 0.00023242 | 0.00023242 | 0.00023242 | 0.0 | 0.00 Modify | 0.82984 | 0.82984 | 0.82984 | 0.0 | 0.36 Other | | 0.1101 | | | 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: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172664542597, Press = -1.2137089524241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -15303.333 -15303.333 -15474.589 -15474.589 331.30627 331.30627 59636.528 59636.528 -556.11645 -556.11645 61000 -15302.495 -15302.495 -15474.982 -15474.982 333.68744 333.68744 59661.032 59661.032 -1291.2765 -1291.2765 Loop time of 223.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.212 hours/ns, 4.465 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 | 222.88 | 222.88 | 222.88 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.07 Output | 0.00019329 | 0.00019329 | 0.00019329 | 0.0 | 0.00 Modify | 0.81527 | 0.81527 | 0.81527 | 0.0 | 0.36 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165008499198, Press = -0.376745907226565 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 61000 -15302.495 -15302.495 -15474.982 -15474.982 333.68744 333.68744 59661.032 59661.032 -1291.2765 -1291.2765 62000 -15304.971 -15304.971 -15478.978 -15478.978 336.62835 336.62835 59542.591 59542.591 1905.0342 1905.0342 Loop time of 227.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.131 hours/ns, 4.400 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 | 226.17 | 226.17 | 226.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1651 | 0.1651 | 0.1651 | 0.0 | 0.07 Output | 0.00020452 | 0.00020452 | 0.00020452 | 0.0 | 0.00 Modify | 0.83022 | 0.83022 | 0.83022 | 0.0 | 0.37 Other | | 0.1094 | | | 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: 312038 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166574790237, Press = 0.358172350282469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 62000 -15304.971 -15304.971 -15478.978 -15478.978 336.62835 336.62835 59542.591 59542.591 1905.0342 1905.0342 63000 -15301.998 -15301.998 -15477.982 -15477.982 340.453 340.453 59583.2 59583.2 609.68501 609.68501 Loop time of 229.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.778 hours/ns, 4.355 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 | 228.47 | 228.47 | 228.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1668 | 0.1668 | 0.1668 | 0.0 | 0.07 Output | 0.00019323 | 0.00019323 | 0.00019323 | 0.0 | 0.00 Modify | 0.85441 | 0.85441 | 0.85441 | 0.0 | 0.37 Other | | 0.1126 | | | 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: 312048 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174327285801, Press = -1.08067640175263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 63000 -15301.998 -15301.998 -15477.982 -15477.982 340.453 340.453 59583.2 59583.2 609.68501 609.68501 64000 -15296.968 -15296.968 -15470.334 -15470.334 335.38693 335.38693 59654.784 59654.784 -660.13499 -660.13499 Loop time of 216.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.093 hours/ns, 4.622 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 | 215.29 | 215.29 | 215.29 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.07 Output | 0.00019845 | 0.00019845 | 0.00019845 | 0.0 | 0.00 Modify | 0.77972 | 0.77972 | 0.77972 | 0.0 | 0.36 Other | | 0.1062 | | | 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: 312068 ave 312068 max 312068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312068 Ave neighs/atom = 78.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.188500895226, Press = -1.06605811333275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 64000 -15296.968 -15296.968 -15470.334 -15470.334 335.38693 335.38693 59654.784 59654.784 -660.13499 -660.13499 65000 -15305.445 -15305.445 -15476.502 -15476.502 330.92056 330.92056 59650.83 59650.83 -1380.8527 -1380.8527 Loop time of 228.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.590 hours/ns, 4.368 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 | 227.8 | 227.8 | 227.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.07 Output | 0.00019278 | 0.00019278 | 0.00019278 | 0.0 | 0.00 Modify | 0.84224 | 0.84224 | 0.84224 | 0.0 | 0.37 Other | | 0.112 | | | 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: 312058 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216615126764, Press = -0.387306909274347 Generate0.0920012628392402 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 65000 -15363.411 -15363.411 -15506.241 -15506.241 276.31574 276.31574 59510.51 59510.51 -830.55106 -830.55106 66000 -15360.855 -15360.855 -15504.351 -15504.351 277.6022 277.6022 59470.33 59470.33 612.56707 612.56707 Loop time of 220.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.361 hours/ns, 4.527 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 | 219.82 | 219.82 | 219.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.07 Output | 0.00019161 | 0.00019161 | 0.00019161 | 0.0 | 0.00 Modify | 0.81784 | 0.81784 | 0.81784 | 0.0 | 0.37 Other | | 0.1048 | | | 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: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.517818198343, Press = -0.813746052435084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 66000 -15360.855 -15360.855 -15504.351 -15504.351 277.6022 277.6022 59470.33 59470.33 612.56707 612.56707 67000 -15367.38 -15367.38 -15505.808 -15505.808 267.79808 267.79808 59460.544 59460.544 603.34922 603.34922 Loop time of 219.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.964 hours/ns, 4.556 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.39 | 218.39 | 218.39 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.07 Output | 0.00030212 | 0.00030212 | 0.00030212 | 0.0 | 0.00 Modify | 0.81262 | 0.81262 | 0.81262 | 0.0 | 0.37 Other | | 0.1054 | | | 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: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493792455044, Press = -0.201673728252146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 67000 -15367.38 -15367.38 -15505.808 -15505.808 267.79808 267.79808 59460.544 59460.544 603.34922 603.34922 68000 -15360.861 -15360.861 -15504.284 -15504.284 277.46164 277.46164 59521.903 59521.903 -927.23104 -927.23104 Loop time of 223.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.188 hours/ns, 4.467 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 | 222.77 | 222.77 | 222.77 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.07 Output | 0.00019522 | 0.00019522 | 0.00019522 | 0.0 | 0.00 Modify | 0.83705 | 0.83705 | 0.83705 | 0.0 | 0.37 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: 312038 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.483487420472, Press = -1.10704900165644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 68000 -15360.861 -15360.861 -15504.284 -15504.284 277.46164 277.46164 59521.903 59521.903 -927.23104 -927.23104 69000 -15361.007 -15361.007 -15502.619 -15502.619 273.95754 273.95754 59497.899 59497.899 -83.850875 -83.850875 Loop time of 206.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.480 hours/ns, 4.833 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 | 205.92 | 205.92 | 205.92 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.07 Output | 0.00045685 | 0.00045685 | 0.00045685 | 0.0 | 0.00 Modify | 0.75407 | 0.75407 | 0.75407 | 0.0 | 0.36 Other | | 0.1014 | | | 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: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461417836481, Press = -0.0504271879435634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 69000 -15361.007 -15361.007 -15502.619 -15502.619 273.95754 273.95754 59497.899 59497.899 -83.850875 -83.850875 70000 -15365.47 -15365.47 -15505.123 -15505.123 270.16847 270.16847 59464.487 59464.487 779.12146 779.12146 Loop time of 209.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.261 hours/ns, 4.768 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 | 208.72 | 208.72 | 208.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.07 Output | 0.0002481 | 0.0002481 | 0.0002481 | 0.0 | 0.00 Modify | 0.76763 | 0.76763 | 0.76763 | 0.0 | 0.37 Other | | 0.1025 | | | 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: 312036 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433447807363, Press = -1.16379660939384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 70000 -15365.47 -15365.47 -15505.123 -15505.123 270.16847 270.16847 59464.487 59464.487 779.12146 779.12146 71000 -15363.068 -15363.068 -15502.111 -15502.111 268.98908 268.98908 59498.605 59498.605 74.876941 74.876941 Loop time of 215.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.731 hours/ns, 4.651 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 | 213.98 | 213.98 | 213.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.07 Output | 0.00019183 | 0.00019183 | 0.00019183 | 0.0 | 0.00 Modify | 0.78717 | 0.78717 | 0.78717 | 0.0 | 0.37 Other | | 0.1042 | | | 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: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448058473702, Press = 0.117775178995246 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 71000 -15363.068 -15363.068 -15502.111 -15502.111 268.98908 268.98908 59498.605 59498.605 74.876941 74.876941 72000 -15361.3 -15361.3 -15500.64 -15500.64 269.56199 269.56199 59492.42 59492.42 420.30093 420.30093 Loop time of 214.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.628 hours/ns, 4.659 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 | 213.61 | 213.61 | 213.61 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15733 | 0.15733 | 0.15733 | 0.0 | 0.07 Output | 0.00020031 | 0.00020031 | 0.00020031 | 0.0 | 0.00 Modify | 0.79252 | 0.79252 | 0.79252 | 0.0 | 0.37 Other | | 0.1041 | | | 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: 312050 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.0125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448768395195, Press = -0.460233419602649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 72000 -15361.3 -15361.3 -15500.64 -15500.64 269.56199 269.56199 59492.42 59492.42 420.30093 420.30093 73000 -15365.304 -15365.304 -15505.524 -15505.524 271.26368 271.26368 59502.957 59502.957 -484.58561 -484.58561 Loop time of 209.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.069 hours/ns, 4.784 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 | 208.04 | 208.04 | 208.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.07 Output | 0.00020316 | 0.00020316 | 0.00020316 | 0.0 | 0.00 Modify | 0.75606 | 0.75606 | 0.75606 | 0.0 | 0.36 Other | | 0.1002 | | | 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: 312074 ave 312074 max 312074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312074 Ave neighs/atom = 78.0185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437359257603, Press = -0.490535045535535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 73000 -15365.304 -15365.304 -15505.524 -15505.524 271.26368 271.26368 59502.957 59502.957 -484.58561 -484.58561 74000 -15359.215 -15359.215 -15502.378 -15502.378 276.95998 276.95998 59459.845 59459.845 1262.1113 1262.1113 Loop time of 219.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.079 hours/ns, 4.548 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 | 218.8 | 218.8 | 218.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.07 Output | 0.00025337 | 0.00025337 | 0.00025337 | 0.0 | 0.00 Modify | 0.81861 | 0.81861 | 0.81861 | 0.0 | 0.37 Other | | 0.1054 | | | 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: 312024 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418998029299, Press = -0.154011361518341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 74000 -15359.215 -15359.215 -15502.378 -15502.378 276.95998 276.95998 59459.845 59459.845 1262.1113 1262.1113 75000 -15364.521 -15364.521 -15500.218 -15500.218 262.51634 262.51634 59584.746 59584.746 -2602.5159 -2602.5159 Loop time of 225.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.517 hours/ns, 4.443 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 | 223.94 | 223.94 | 223.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.07 Output | 0.00019692 | 0.00019692 | 0.00019692 | 0.0 | 0.00 Modify | 0.84412 | 0.84412 | 0.84412 | 0.0 | 0.38 Other | | 0.1079 | | | 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: 312056 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423464973888, Press = -0.328787548135555 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 75000 -15364.521 -15364.521 -15500.218 -15500.218 262.51634 262.51634 59584.746 59584.746 -2602.5159 -2602.5159 76000 -15360.421 -15360.421 -15503.724 -15503.724 277.22952 277.22952 59482.162 59482.162 477.5257 477.5257 Loop time of 210.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.550 hours/ns, 4.744 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 | 209.76 | 209.76 | 209.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.07 Output | 0.00019242 | 0.00019242 | 0.00019242 | 0.0 | 0.00 Modify | 0.76745 | 0.76745 | 0.76745 | 0.0 | 0.36 Other | | 0.1011 | | | 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: 312048 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412662436961, Press = -1.07151914468577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 76000 -15360.421 -15360.421 -15503.724 -15503.724 277.22952 277.22952 59482.162 59482.162 477.5257 477.5257 77000 -15365.86 -15365.86 -15505.627 -15505.627 270.3876 270.3876 59483.369 59483.369 122.5126 122.5126 Loop time of 203.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.462 hours/ns, 4.920 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 | 202.29 | 202.29 | 202.29 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15305 | 0.15305 | 0.15305 | 0.0 | 0.08 Output | 0.00019334 | 0.00019334 | 0.00019334 | 0.0 | 0.00 Modify | 0.72527 | 0.72527 | 0.72527 | 0.0 | 0.36 Other | | 0.09812 | | | 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397129434286, Press = -0.166111967372062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 77000 -15365.86 -15365.86 -15505.627 -15505.627 270.3876 270.3876 59483.369 59483.369 122.5126 122.5126 78000 -15362.046 -15362.046 -15503.022 -15503.022 272.72893 272.72893 59535.296 59535.296 -1246.1658 -1246.1658 Loop time of 193.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.769 hours/ns, 5.166 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 | 192.65 | 192.65 | 192.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.08 Output | 0.00019361 | 0.00019361 | 0.00019361 | 0.0 | 0.00 Modify | 0.6776 | 0.6776 | 0.6776 | 0.0 | 0.35 Other | | 0.0952 | | | 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: 312040 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392644389216, Press = -0.765763037435004 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 78000 -15362.046 -15362.046 -15503.022 -15503.022 272.72893 272.72893 59535.296 59535.296 -1246.1658 -1246.1658 79000 -15359.737 -15359.737 -15501.319 -15501.319 273.89892 273.89892 59431.275 59431.275 2312.6473 2312.6473 Loop time of 204.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.904 hours/ns, 4.881 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 | 203.87 | 203.87 | 203.87 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.07 Output | 0.00024711 | 0.00024711 | 0.00024711 | 0.0 | 0.00 Modify | 0.73698 | 0.73698 | 0.73698 | 0.0 | 0.36 Other | | 0.09844 | | | 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: 312038 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.0095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372542479189, Press = -0.102779573753703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 79000 -15359.737 -15359.737 -15501.319 -15501.319 273.89892 273.89892 59431.275 59431.275 2312.6473 2312.6473 80000 -15366.41 -15366.41 -15503.689 -15503.689 265.57387 265.57387 59511.907 59511.907 -703.5708 -703.5708 Loop time of 223.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.012 hours/ns, 4.479 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 | 222.15 | 222.15 | 222.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.07 Output | 0.00024678 | 0.00024678 | 0.00024678 | 0.0 | 0.00 Modify | 0.82606 | 0.82606 | 0.82606 | 0.0 | 0.37 Other | | 0.1066 | | | 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: 312050 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.0125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368968682466, Press = -0.205632822495227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 80000 -15366.41 -15366.41 -15503.689 -15503.689 265.57387 265.57387 59511.907 59511.907 -703.5708 -703.5708 81000 -15361.086 -15361.086 -15502.108 -15502.108 272.81791 272.81791 59513.79 59513.79 -402.40374 -402.40374 Loop time of 210.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.507 hours/ns, 4.748 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 | 209.61 | 209.61 | 209.61 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.07 Output | 0.00019496 | 0.00019496 | 0.00019496 | 0.0 | 0.00 Modify | 0.76239 | 0.76239 | 0.76239 | 0.0 | 0.36 Other | | 0.1013 | | | 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: 312046 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349554615974, Press = -0.614389356067615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 81000 -15361.086 -15361.086 -15502.108 -15502.108 272.81791 272.81791 59513.79 59513.79 -402.40374 -402.40374 82000 -15359.778 -15359.778 -15500.75 -15500.75 272.72155 272.72155 59464.749 59464.749 1344.2452 1344.2452 Loop time of 213.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.301 hours/ns, 4.684 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 | 212.44 | 212.44 | 212.44 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.07 Output | 0.00019351 | 0.00019351 | 0.00019351 | 0.0 | 0.00 Modify | 0.78239 | 0.78239 | 0.78239 | 0.0 | 0.37 Other | | 0.1022 | | | 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: 312030 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.32986313096, Press = -0.643569167537684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 82000 -15359.778 -15359.778 -15500.75 -15500.75 272.72155 272.72155 59464.749 59464.749 1344.2452 1344.2452 83000 -15363.274 -15363.274 -15506.248 -15506.248 276.59337 276.59337 59455.32 59455.32 973.22882 973.22882 Loop time of 223.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.064 hours/ns, 4.476 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 | 222.33 | 222.33 | 222.33 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.07 Output | 0.00019201 | 0.00019201 | 0.00019201 | 0.0 | 0.00 Modify | 0.82869 | 0.82869 | 0.82869 | 0.0 | 0.37 Other | | 0.1063 | | | 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: 312058 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329426221877, Press = -0.507117803551745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 83000 -15363.274 -15363.274 -15506.248 -15506.248 276.59337 276.59337 59455.32 59455.32 973.22882 973.22882 84000 -15361.896 -15361.896 -15504.045 -15504.045 274.997 274.997 59562.828 59562.828 -2196.5223 -2196.5223 Loop time of 206.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.405 hours/ns, 4.839 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 | 205.66 | 205.66 | 205.66 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.07 Output | 0.00032935 | 0.00032935 | 0.00032935 | 0.0 | 0.00 Modify | 0.74439 | 0.74439 | 0.74439 | 0.0 | 0.36 Other | | 0.101 | | | 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: 312026 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.0065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344671354359, Press = -0.528723960401126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 84000 -15361.896 -15361.896 -15504.045 -15504.045 274.997 274.997 59562.828 59562.828 -2196.5223 -2196.5223 85000 -15370.147 -15370.147 -15505.875 -15505.875 262.57543 262.57543 59442.891 59442.891 1280.5606 1280.5606 Loop time of 211.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.879 hours/ns, 4.718 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 | 210.93 | 210.93 | 210.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.07 Output | 0.00019555 | 0.00019555 | 0.00019555 | 0.0 | 0.00 Modify | 0.78171 | 0.78171 | 0.78171 | 0.0 | 0.37 Other | | 0.1023 | | | 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: 312032 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322488043658, Press = -0.369659499902644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 85000 -15370.147 -15370.147 -15505.875 -15505.875 262.57543 262.57543 59442.891 59442.891 1280.5606 1280.5606 86000 -15361.927 -15361.927 -15504.698 -15504.698 276.20042 276.20042 59514.889 59514.889 -740.90537 -740.90537 Loop time of 211.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.688 hours/ns, 4.733 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 | 210.25 201.1 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.07 Output | 0.00019478 | 0.00019478 | 0.00019478 | 0.0 | 0.00 Modify | 0.71299 | 0.71299 | 0.71299 | 0.0 | 0.35 Other | | 0.09839 | | | 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: 312048 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384706871486, Press = -0.515639307550552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 86000 -15318.895 -15318.895 -15482.816 -15482.816 317.11599 317.11599 59525.187 59525.187 1976.1841 1976.1841 87000 -15323.501 -15323.501 -15487.972 -15487.972 318.17848 318.17848 59568.403 59568.403 -62.92727 -62.92727 Loop time of 218.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.690 hours/ns, 4.577 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 | 217.43 | 217.43 | 217.43 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15736 | 0.15736 | 0.15736 | 0.0 | 0.07 Output | 0.00023815 | 0.00023815 | 0.00023815 | 0.0 | 0.00 Modify | 0.79295 | 0.79295 | 0.79295 | 0.0 | 0.36 Other | | 0.1036 | | | 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: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38878266405, Press = -0.697341505983539 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 87000 -15323.501 -15323.501 -15487.972 -15487.972 318.17848 318.17848 59568.403 59568.403 -62.92727 -62.92727 88000 -15325.856 -15325.856 -15485.561 -15485.561 308.96 308.96 59556.614 59556.614 547.36136 547.36136 Loop time of 213.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.283 hours/ns, 4.686 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 | 212.4 | 212.4 | 212.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.07 Output | 0.00019449 | 0.00019449 | 0.00019449 | 0.0 | 0.00 Modify | 0.75795 | 0.75795 | 0.75795 | 0.0 | 0.36 Other | | 0.102 | | | 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: 312026 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.0065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397561064382, Press = -0.820710930546759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 88000 -15325.856 -15325.856 -15485.561 -15485.561 308.96 308.96 59556.614 59556.614 547.36136 547.36136 89000 -15321.638 -15321.638 -15481.56 -15481.56 309.38072 309.38072 59547.395 59547.395 1337.0296 1337.0296 Loop time of 206.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.330 hours/ns, 4.845 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.4 | 205.4 | 205.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.07 Output | 0.00023445 | 0.00023445 | 0.00023445 | 0.0 | 0.00 Modify | 0.73339 | 0.73339 | 0.73339 | 0.0 | 0.36 Other | | 0.09856 | | | 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372071293975, Press = -0.512853012605049 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 89000 -15321.638 -15321.638 -15481.56 -15481.56 309.38072 309.38072 59547.395 59547.395 1337.0296 1337.0296 90000 -15322.185 -15322.185 -15483.097 -15483.097 311.29516 311.29516 59560.12 59560.12 639.56463 639.56463 Loop time of 215.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.911 hours/ns, 4.636 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 | 214.65 | 214.65 | 214.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15545 | 0.15545 | 0.15545 | 0.0 | 0.07 Output | 0.00025554 | 0.00025554 | 0.00025554 | 0.0 | 0.00 Modify | 0.77215 | 0.77215 | 0.77215 | 0.0 | 0.36 Other | | 0.1027 | | | 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: 312044 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368723912345, Press = -0.476364457624685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 90000 -15322.185 -15322.185 -15483.097 -15483.097 311.29516 311.29516 59560.12 59560.12 639.56463 639.56463 91000 -15325.17 -15325.17 -15484.99 -15484.99 309.18308 309.18308 59491.85 59491.85 2616.9517 2616.9517 Loop time of 204.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.804 hours/ns, 4.890 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 | 203.53 | 203.53 | 203.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.07 Output | 0.00019361 | 0.00019361 | 0.00019361 | 0.0 | 0.00 Modify | 0.72152 | 0.72152 | 0.72152 | 0.0 | 0.35 Other | | 0.09966 | | | 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346431787642, Press = -0.396717820530005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 91000 -15325.17 -15325.17 -15484.99 -15484.99 309.18308 309.18308 59491.85 59491.85 2616.9517 2616.9517 92000 -15324.849 -15324.849 -15486.895 -15486.895 313.49025 313.49025 59528.635 59528.635 1226.316 1226.316 Loop time of 194.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.081 hours/ns, 5.136 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.78 | 193.78 | 193.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14052 | 0.14052 | 0.14052 | 0.0 | 0.07 Output | 0.00019517 | 0.00019517 | 0.00019517 | 0.0 | 0.00 Modify | 0.67223 | 0.67223 | 0.67223 | 0.0 | 0.35 Other | | 0.09668 | | | 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: 312084 ave 312084 max 312084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312084 Ave neighs/atom = 78.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352900959498, Press = -0.857316806410436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 92000 -15324.849 -15324.849 -15486.895 -15486.895 313.49025 313.49025 59528.635 59528.635 1226.316 1226.316 93000 -15323.415 -15323.415 -15484.338 -15484.338 311.31602 311.31602 59627.329 59627.329 -1528.4441 -1528.4441 Loop time of 193.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.709 hours/ns, 5.172 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.44 | 192.44 | 192.44 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 0.07 Output | 0.0001927 | 0.0001927 | 0.0001927 | 0.0 | 0.00 Modify | 0.66994 | 0.66994 | 0.66994 | 0.0 | 0.35 Other | | 0.09745 | | | 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: 312058 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.0145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341564583994, Press = -1.03775595403211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 93000 -15323.415 -15323.415 -15484.338 -15484.338 311.31602 311.31602 59627.329 59627.329 -1528.4441 -1528.4441 94000 -15327.581 -15327.581 -15488.04 -15488.04 310.41875 310.41875 59602.25 59602.25 -1259.9094 -1259.9094 Loop time of 193.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.634 hours/ns, 5.179 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.17 | 192.17 | 192.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.07 Output | 0.00019376 | 0.00019376 | 0.00019376 | 0.0 | 0.00 Modify | 0.6695 | 0.6695 | 0.6695 | 0.0 | 0.35 Other | | 0.09769 | | | 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: 312036 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.33516921156, Press = -0.684925840858558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 94000 -15327.581 -15327.581 -15488.04 -15488.04 310.41875 310.41875 59602.25 59602.25 -1259.9094 -1259.9094 95000 -15323.491 -15323.491 -15484.547 -15484.547 311.57339 311.57339 59614.08 59614.08 -1163.4608 -1163.4608 Loop time of 193.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.698 hours/ns, 5.173 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.41 | 192.41 | 192.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14007 | 0.14007 | 0.14007 | 0.0 | 0.07 Output | 0.00019638 | 0.00019638 | 0.00019638 | 0.0 | 0.00 Modify | 0.66862 | 0.66862 | 0.66862 | 0.0 | 0.35 Other | | 0.09768 | | | 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: 312026 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.0065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.317724927864, Press = -0.534610036272132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 95000 -15323.491 -15323.491 -15484.547 -15484.547 311.57339 311.57339 59614.08 59614.08 -1163.4608 -1163.4608 96000 -15322.379 -15322.379 -15482.549 -15482.549 309.86014 309.86014 59587.524 59587.524 -69.078955 -69.078955 Loop time of 193.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.752 hours/ns, 5.168 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.6 | 192.6 | 192.6 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.07 Output | 0.00024698 | 0.00024698 | 0.00024698 | 0.0 | 0.00 Modify | 0.66863 | 0.66863 | 0.66863 | 0.0 | 0.35 Other | | 0.09802 | | | 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: 312032 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31496412056, Press = -0.66789705101296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 96000 -15322.379 -15322.379 -15482.549 -15482.549 309.86014 309.86014 59587.524 59587.524 -69.078955 -69.078955 97000 -15326.52 -15326.52 -15485.352 -15485.352 307.27155 307.27155 59588.011 59588.011 -481.44044 -481.44044 Loop time of 202.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.388 hours/ns, 4.926 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 | 202.03 | 202.03 | 202.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.07 Output | 0.00019284 | 0.00019284 | 0.00019284 | 0.0 | 0.00 Modify | 0.7192 | 0.7192 | 0.7192 | 0.0 | 0.35 Other | | 0.1002 | | | 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: 312048 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.29202498194, Press = -0.515321030328905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 97000 -15326.52 -15326.52 -15485.352 -15485.352 307.27155 307.27155 59588.011 59588.011 -481.44044 -481.44044 98000 -15324.924 -15324.924 -15485.558 -15485.558 310.75804 310.75804 59576.117 59576.117 -65.612334 -65.612334 Loop time of 193.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.877 hours/ns, 5.156 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.05 | 193.05 | 193.05 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.07 Output | 0.00019498 | 0.00019498 | 0.00019498 | 0.0 | 0.00 Modify | 0.67176 | 0.67176 | 0.67176 | 0.0 | 0.35 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: 312034 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.283408259372, Press = -0.50791674771837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 98000 -15324.924 -15324.924 -15485.558 -15485.558 310.75804 310.75804 59576.117 59576.117 -65.612334 -65.612334 99000 -15319.863 -15319.863 -15483.671 -15483.671 316.89829 316.89829 59566.648 59566.648 361.98695 361.98695 Loop time of 189.906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.752 hours/ns, 5.266 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.01 | 189.01 | 189.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13809 | 0.13809 | 0.13809 | 0.0 | 0.07 Output | 0.00018146 | 0.00018146 | 0.00018146 | 0.0 | 0.00 Modify | 0.66094 | 0.66094 | 0.66094 | 0.0 | 0.35 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: 312054 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255641055182, Press = -0.232376738408414 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 99000 -15319.863 -15319.863 -15483.671 -15483.671 316.89829 316.89829 59566.648 59566.648 361.98695 361.98695 100000 -15324.651 -15324.651 -15484.828 -15484.828 309.87383 309.87383 59586.813 59586.813 -406.0408 -406.0408 Loop time of 185.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.639 hours/ns, 5.379 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 | 185.02 | 185.02 | 185.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 0.07 Output | 0.00024674 | 0.00024674 | 0.00024674 | 0.0 | 0.00 Modify | 0.64677 | 0.64677 | 0.64677 | 0.0 | 0.35 Other | | 0.09462 | | | 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: 312016 ave 312016 max 312016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312016 Ave neighs/atom = 78.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.269171327264, Press = -0.528323234086552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 100000 -15324.651 -15324.651 -15484.828 -15484.828 309.87383 309.87383 59586.813 59586.813 -406.0408 -406.0408 101000 -15321.071 -15321.071 -15483.057 -15483.057 313.37358 313.37358 59609.768 59609.768 -860.74288 -860.74288 Loop time of 190.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.007 hours/ns, 5.240 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 | 189.93 | 189.93 | 189.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13787 | 0.13787 | 0.13787 | 0.0 | 0.07 Output | 0.00019262 | 0.00019262 | 0.00019262 | 0.0 | 0.00 Modify | 0.66191 | 0.66191 | 0.66191 | 0.0 | 0.35 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: 312036 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.290095135368, Press = -0.498172114676646 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 101000 -15321.071 -15321.071 -15483.057 -15483.057 313.37358 313.37358 59609.768 59609.768 -860.74288 -860.74288 102000 -15320.317 -15320.317 -15480.49 -15480.49 309.86572 309.86572 59634.567 59634.567 -1275.2271 -1275.2271 Loop time of 187.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.049 hours/ns, 5.337 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 | 186.49 | 186.49 | 186.49 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.07 Output | 0.00023319 | 0.00023319 | 0.00023319 | 0.0 | 0.00 Modify | 0.65328 | 0.65328 | 0.65328 | 0.0 | 0.35 Other | | 0.09496 | | | 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: 312036 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009 Neighbor list builds = 0 Dangerous builds = 0 59576.5237315267 LAMMPS calculation completed