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 = 0.001 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_101997554790_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 33.5802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.573 ns/day, 9.328 hours/ns, 29.779 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.429 | 33.429 | 33.429 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.06 Output | 0.00011776 | 0.00011776 | 0.00011776 | 0.0 | 0.00 Modify | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.35 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8471 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.422 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.697 | 37.697 | 37.697 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.06 Output | 4.9784e-05 | 4.9784e-05 | 4.9784e-05 | 0.0 | 0.00 Modify | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.31 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.0168 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.304 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.867 | 37.867 | 37.867 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.06 Output | 4.778e-05 | 4.778e-05 | 4.778e-05 | 0.0 | 0.00 Modify | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.31 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.0899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.581 hours/ns, 26.254 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.94 | 37.94 | 37.94 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.06 Output | 4.6448e-05 | 4.6448e-05 | 4.6448e-05 | 0.0 | 0.00 Modify | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.384 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.752 | 37.752 | 37.752 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.06 Output | 2.9105e-05 | 2.9105e-05 | 2.9105e-05 | 0.0 | 0.00 Modify | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.31 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.411 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.711 | 37.711 | 37.711 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.06 Output | 3.8482e-05 | 3.8482e-05 | 3.8482e-05 | 0.0 | 0.00 Modify | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.365 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.776 | 37.776 | 37.776 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021671 | 0.021671 | 0.021671 | 0.0 | 0.06 Output | 2.8564e-05 | 2.8564e-05 | 2.8564e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.32 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.522 hours/ns, 26.400 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.726 | 37.726 | 37.726 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.06 Output | 3.8513e-05 | 3.8513e-05 | 3.8513e-05 | 0.0 | 0.00 Modify | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.369 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.771 | 37.771 | 37.771 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.06 Output | 4.2571e-05 | 4.2571e-05 | 4.2571e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.32 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.599 hours/ns, 26.207 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.003 | 38.003 | 38.003 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.06 Output | 2.8835e-05 | 2.8835e-05 | 2.8835e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.32 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.596 hours/ns, 26.216 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.991 | 37.991 | 37.991 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.06 Output | 4.1238e-05 | 4.1238e-05 | 4.1238e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.32 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.0572 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.276 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.904 | 37.904 | 37.904 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.06 Output | 4.218e-05 | 4.218e-05 | 4.218e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.32 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.378 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.758 | 37.758 | 37.758 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.06 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.504 hours/ns, 26.444 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.663 | 37.663 | 37.663 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.06 Output | 3.9995e-05 | 3.9995e-05 | 3.9995e-05 | 0.0 | 0.00 Modify | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.525 hours/ns, 26.393 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.735 | 37.735 | 37.735 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.06 Output | 3.3493e-05 | 3.3493e-05 | 3.3493e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.525 hours/ns, 26.393 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.736 | 37.736 | 37.736 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.06 Output | 4.0497e-05 | 4.0497e-05 | 4.0497e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.220 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.985 | 37.985 | 37.985 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.06 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.32 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.237 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.961 | 37.961 | 37.961 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.06 Output | 2.8444e-05 | 2.8444e-05 | 2.8444e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.32 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.585 hours/ns, 26.242 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.953 | 37.953 | 37.953 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.06 Output | 5.286e-05 | 5.286e-05 | 5.286e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.390 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.74 | 37.74 | 37.74 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.06 Output | 4.9343e-05 | 4.9343e-05 | 4.9343e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.421 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.697 | 37.697 | 37.697 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.06 Output | 3.0848e-05 | 3.0848e-05 | 3.0848e-05 | 0.0 | 0.00 Modify | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.436 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 | 37.674 | 37.674 | 37.674 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.06 Output | 5.3741e-05 | 5.3741e-05 | 5.3741e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.32 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.389 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 | 37.741 | 37.741 | 37.741 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.06 Output | 4.755e-05 | 4.755e-05 | 4.755e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.0731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.576 hours/ns, 26.265 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 | 37.92 | 37.92 | 37.92 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.06 Output | 2.8884e-05 | 2.8884e-05 | 2.8884e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.607 hours/ns, 26.187 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.033 | 38.033 | 38.033 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.06 Output | 6.0384e-05 | 6.0384e-05 | 6.0384e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.32 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.589 hours/ns, 26.232 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 | 37.967 | 37.967 | 37.967 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.06 Output | 2.8874e-05 | 2.8874e-05 | 2.8874e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.2175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.616 hours/ns, 26.166 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 | 38.063 | 38.063 | 38.063 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.06 Output | 5.2429e-05 | 5.2429e-05 | 5.2429e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.32 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.555 hours/ns, 26.318 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 | 37.843 | 37.843 | 37.843 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.06 Output | 5.1256e-05 | 5.1256e-05 | 5.1256e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.530 hours/ns, 26.378 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 | 37.757 | 37.757 | 37.757 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 0.06 Output | 2.8674e-05 | 2.8674e-05 | 2.8674e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.32 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.403 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 | 37.722 | 37.722 | 37.722 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.06 Output | 5.0785e-05 | 5.0785e-05 | 5.0785e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8829 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.397 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 | 37.73 | 37.73 | 37.73 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.06 Output | 4.6207e-05 | 4.6207e-05 | 4.6207e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.511 hours/ns, 26.427 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 | 37.688 | 37.688 | 37.688 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.06 Output | 2.8945e-05 | 2.8945e-05 | 2.8945e-05 | 0.0 | 0.00 Modify | 0.12074 | 0.12074 | 0.12074 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8853 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.524 hours/ns, 26.395 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 | 37.733 | 37.733 | 37.733 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.06 Output | 5.273e-05 | 5.273e-05 | 5.273e-05 | 0.0 | 0.00 Modify | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.391 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 | 37.74 | 37.74 | 37.74 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.06 Output | 2.8704e-05 | 2.8704e-05 | 2.8704e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.32 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.530 hours/ns, 26.380 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 | 37.754 | 37.754 | 37.754 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.06 Output | 5.1958e-05 | 5.1958e-05 | 5.1958e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.547 hours/ns, 26.336 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 | 37.817 | 37.817 | 37.817 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.06 Output | 2.8995e-05 | 2.8995e-05 | 2.8995e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.225 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 | 37.979 | 37.979 | 37.979 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.06 Output | 2.8544e-05 | 2.8544e-05 | 2.8544e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.608 hours/ns, 26.186 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 | 38.034 | 38.034 | 38.034 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.06 Output | 0.00012931 | 0.00012931 | 0.00012931 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.32 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.4146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.671 hours/ns, 26.032 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 | 38.26 | 38.26 | 38.26 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.06 Output | 4.1679e-05 | 4.1679e-05 | 4.1679e-05 | 0.0 | 0.00 Modify | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.32 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.666 hours/ns, 26.042 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 | 38.245 | 38.245 | 38.245 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021818 | 0.021818 | 0.021818 | 0.0 | 0.06 Output | 2.8543e-05 | 2.8543e-05 | 2.8543e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.32 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.555 hours/ns, 26.317 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 | 37.846 | 37.846 | 37.846 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.06 Output | 5.1758e-05 | 5.1758e-05 | 5.1758e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.547 hours/ns, 26.336 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.817 | 37.817 | 37.817 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.06 Output | 4.2691e-05 | 4.2691e-05 | 4.2691e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.370 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 | 37.769 | 37.769 | 37.769 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.06 Output | 2.8804e-05 | 2.8804e-05 | 2.8804e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.527 hours/ns, 26.387 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 | 37.745 | 37.745 | 37.745 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.06 Output | 5.1176e-05 | 5.1176e-05 | 5.1176e-05 | 0.0 | 0.00 Modify | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.520 hours/ns, 26.404 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 | 37.72 | 37.72 | 37.72 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.06 Output | 2.8764e-05 | 2.8764e-05 | 2.8764e-05 | 0.0 | 0.00 Modify | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.32 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 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 | 37.73 | 37.73 | 37.73 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.06 Output | 5.2219e-05 | 5.2219e-05 | 5.2219e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.503 hours/ns, 26.447 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 | 37.659 | 37.659 | 37.659 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.06 Output | 5.0094e-05 | 5.0094e-05 | 5.0094e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.328 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 | 37.83 | 37.83 | 37.83 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.06 Output | 2.8604e-05 | 2.8604e-05 | 2.8604e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.32 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.3013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.109 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 | 38.147 | 38.147 | 38.147 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.06 Output | 5.1998e-05 | 5.1998e-05 | 5.1998e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.32 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.206 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 | 38.005 | 38.005 | 38.005 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.06 Output | 4.9303e-05 | 4.9303e-05 | 4.9303e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.224 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.979 | 37.979 | 37.979 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021671 | 0.021671 | 0.021671 | 0.0 | 0.06 Output | 2.8514e-05 | 2.8514e-05 | 2.8514e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.32 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.533 hours/ns, 26.373 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 | 37.765 | 37.765 | 37.765 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.06 Output | 5.0665e-05 | 5.0665e-05 | 5.0665e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.32 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.552 hours/ns, 26.325 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 | 37.834 | 37.834 | 37.834 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.06 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.328 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 | 37.83 | 37.83 | 37.83 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.06 Output | 2.8924e-05 | 2.8924e-05 | 2.8924e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.32 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.504 hours/ns, 26.446 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 | 37.66 | 37.66 | 37.66 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.06 Output | 5.5344e-05 | 5.5344e-05 | 5.5344e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.32 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.517 hours/ns, 26.413 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 | 37.708 | 37.708 | 37.708 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.06 Output | 2.8483e-05 | 2.8483e-05 | 2.8483e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.32 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.89 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.525 hours/ns, 26.392 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 | 37.737 | 37.737 | 37.737 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.06 Output | 5.0325e-05 | 5.0325e-05 | 5.0325e-05 | 0.0 | 0.00 Modify | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.527 hours/ns, 26.387 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 | 37.745 | 37.745 | 37.745 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.06 Output | 5.1517e-05 | 5.1517e-05 | 5.1517e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 0.32 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.0777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.577 hours/ns, 26.262 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 | 37.924 | 37.924 | 37.924 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.06 Output | 2.9025e-05 | 2.9025e-05 | 2.9025e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.633 hours/ns, 26.125 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 | 38.124 | 38.124 | 38.124 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.06 Output | 5.0535e-05 | 5.0535e-05 | 5.0535e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.32 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.1285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.591 hours/ns, 26.227 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 | 37.974 | 37.974 | 37.974 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.06 Output | 5.6928e-05 | 5.6928e-05 | 5.6928e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.32 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.3056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.640 hours/ns, 26.106 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 | 38.151 | 38.151 | 38.151 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.06 Output | 2.8604e-05 | 2.8604e-05 | 2.8604e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.32 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.555 hours/ns, 26.316 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 | 37.846 | 37.846 | 37.846 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.06 Output | 5.2138e-05 | 5.2138e-05 | 5.2138e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.32 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.540 hours/ns, 26.356 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 | 37.79 | 37.79 | 37.79 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.06 Output | 3.4164e-05 | 3.4164e-05 | 3.4164e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.533 hours/ns, 26.372 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 | 37.767 | 37.767 | 37.767 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 0.06 Output | 5.307e-05 | 5.307e-05 | 5.307e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 =p = 313.469631353117, Press = -0.982578394139918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15323.501 -15323.501 -15484.748 -15484.748 311.94321 311.94321 59593.388 59593.388 -549.90335 -549.90335 66000 -15322.169 -15322.169 -15484.707 -15484.707 314.44027 314.44027 59607.823 59607.823 -973.28807 -973.28807 Loop time of 37.8104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.503 hours/ns, 26.448 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.656 | 37.656 | 37.656 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.06 Output | 5.0185e-05 | 5.0185e-05 | 5.0185e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445732691877, Press = -0.318993337080058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15322.169 -15322.169 -15484.707 -15484.707 314.44027 314.44027 59607.823 59607.823 -973.28807 -973.28807 67000 -15326.917 -15326.917 -15488.623 -15488.623 312.83196 312.83196 59529.338 59529.338 1084.4707 1084.4707 Loop time of 37.8664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.409 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 | 37.712 | 37.712 | 37.712 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.06 Output | 4.6718e-05 | 4.6718e-05 | 4.6718e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.421746284015, Press = -0.0631411941164881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15326.917 -15326.917 -15488.623 -15488.623 312.83196 312.83196 59529.338 59529.338 1084.4707 1084.4707 68000 -15322.914 -15322.914 -15485.53 -15485.53 314.59162 314.59162 59571.981 59571.981 69.760883 69.760883 Loop time of 37.8232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.506 hours/ns, 26.439 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 | 37.669 | 37.669 | 37.669 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.06 Output | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.32 Other | | 0.01024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.399144246323, Press = -0.2381938948744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15322.914 -15322.914 -15485.53 -15485.53 314.59162 314.59162 59571.981 59571.981 69.760883 69.760883 69000 -15325.921 -15325.921 -15487.195 -15487.195 311.99524 311.99524 59576.707 59576.707 -342.21024 -342.21024 Loop time of 37.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.425 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 | 37.688 | 37.688 | 37.688 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.06 Output | 0.00013028 | 0.00013028 | 0.00013028 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.394758457265, Press = -0.443116853933176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15325.921 -15325.921 -15487.195 -15487.195 311.99524 311.99524 59576.707 59576.707 -342.21024 -342.21024 70000 -15320.349 -15320.349 -15482.419 -15482.419 313.53579 313.53579 59550.271 59550.271 1117.1581 1117.1581 Loop time of 37.831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.509 hours/ns, 26.433 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 | 37.677 | 37.677 | 37.677 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.06 Output | 3.8563e-05 | 3.8563e-05 | 3.8563e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.32 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.369942230117, Press = -0.641907426329703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15320.349 -15320.349 -15482.419 -15482.419 313.53579 313.53579 59550.271 59550.271 1117.1581 1117.1581 71000 -15323.504 -15323.504 -15486.576 -15486.576 315.47337 315.47337 59585.158 59585.158 -439.30516 -439.30516 Loop time of 37.8547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.515 hours/ns, 26.417 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 | 37.701 | 37.701 | 37.701 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.06 Output | 2.8684e-05 | 2.8684e-05 | 2.8684e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.32 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.340925122557, Press = -0.575216820582978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15323.504 -15323.504 -15486.576 -15486.576 315.47337 315.47337 59585.158 59585.158 -439.30516 -439.30516 72000 -15326.221 -15326.221 -15486.707 -15486.707 310.46959 310.46959 59562.844 59562.844 147.41693 147.41693 Loop time of 37.8822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 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 | 37.728 | 37.728 | 37.728 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.06 Output | 4.757e-05 | 4.757e-05 | 4.757e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.3295121095, Press = -0.544741170873825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15326.221 -15326.221 -15486.707 -15486.707 310.46959 310.46959 59562.844 59562.844 147.41693 147.41693 73000 -15320.732 -15320.732 -15484.925 -15484.925 317.64118 317.64118 59558.49 59558.49 464.76634 464.76634 Loop time of 38.092 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.581 hours/ns, 26.252 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 | 37.937 | 37.937 | 37.937 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.06 Output | 2.8594e-05 | 2.8594e-05 | 2.8594e-05 | 0.0 | 0.00 Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 0.32 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.329969960838, Press = -1.09060512264638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15320.732 -15320.732 -15484.925 -15484.925 317.64118 317.64118 59558.49 59558.49 464.76634 464.76634 74000 -15324.383 -15324.383 -15485.445 -15485.445 311.58633 311.58633 59558.792 59558.792 453.15211 453.15211 Loop time of 38.26 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.628 hours/ns, 26.137 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 | 38.104 | 38.104 | 38.104 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.06 Output | 5.293e-05 | 5.293e-05 | 5.293e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.314825704325, Press = -1.28125689135392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15324.383 -15324.383 -15485.445 -15485.445 311.58633 311.58633 59558.792 59558.792 453.15211 453.15211 75000 -15321.497 -15321.497 -15484.932 -15484.932 316.17617 316.17617 59540.815 59540.815 1197.7882 1197.7882 Loop time of 38.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.634 hours/ns, 26.120 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 | 38.128 | 38.128 | 38.128 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021998 | 0.021998 | 0.021998 | 0.0 | 0.06 Output | 4.8942e-05 | 4.8942e-05 | 4.8942e-05 | 0.0 | 0.00 Modify | 0.12369 | 0.12369 | 0.12369 | 0.0 | 0.32 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.319513777614, Press = -0.934092565205161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15321.497 -15321.497 -15484.932 -15484.932 316.17617 316.17617 59540.815 59540.815 1197.7882 1197.7882 76000 -15326.06 -15326.06 -15484.909 -15484.909 307.30366 307.30366 59497.792 59497.792 2554.224 2554.224 Loop time of 38.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.577 hours/ns, 26.261 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 | 37.923 | 37.923 | 37.923 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.06 Output | 2.9396e-05 | 2.9396e-05 | 2.9396e-05 | 0.0 | 0.00 Modify | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.314278323187, Press = -0.567991569022678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15326.06 -15326.06 -15484.909 -15484.909 307.30366 307.30366 59497.792 59497.792 2554.224 2554.224 77000 -15316.93 -15316.93 -15482.865 -15482.865 321.0142 321.0142 59573.548 59573.548 327.23532 327.23532 Loop time of 38.054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.278 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 | 37.899 | 37.899 | 37.899 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.06 Output | 5.6747e-05 | 5.6747e-05 | 5.6747e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312086 ave 312086 max 312086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312086 Ave neighs/atom = 78.0215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31573625802, Press = -0.753132220448727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15316.93 -15316.93 -15482.865 -15482.865 321.0142 321.0142 59573.548 59573.548 327.23532 327.23532 78000 -15322.24 -15322.24 -15483.012 -15483.012 311.02392 311.02392 59625.111 59625.111 -1387.8077 -1387.8077 Loop time of 38.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.590 hours/ns, 26.231 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 | 37.968 | 37.968 | 37.968 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.06 Output | 4.5576e-05 | 4.5576e-05 | 4.5576e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.32 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.327515275268, Press = -0.957255785250365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15322.24 -15322.24 -15483.012 -15483.012 311.02392 311.02392 59625.111 59625.111 -1387.8077 -1387.8077 79000 -15323.628 -15323.628 -15486.579 -15486.579 315.24049 315.24049 59604.963 59604.963 -989.23475 -989.23475 Loop time of 38.0469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.569 hours/ns, 26.283 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.892 | 37.892 | 37.892 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.06 Output | 3.6148e-05 | 3.6148e-05 | 3.6148e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.32 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312012 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.322040446616, Press = -0.888496063649147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15323.628 -15323.628 -15486.579 -15486.579 315.24049 315.24049 59604.963 59604.963 -989.23475 -989.23475 80000 -15323.29 -15323.29 -15484.763 -15484.763 312.37965 312.37965 59620.17 59620.17 -1403.9376 -1403.9376 Loop time of 37.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.544 hours/ns, 26.345 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 | 37.804 | 37.804 | 37.804 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.06 Output | 4.8511e-05 | 4.8511e-05 | 4.8511e-05 | 0.0 | 0.00 Modify | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.316223231965, Press = -0.571922774045852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15323.29 -15323.29 -15484.763 -15484.763 312.37965 312.37965 59620.17 59620.17 -1403.9376 -1403.9376 81000 -15320.644 -15320.644 -15486.223 -15486.223 320.32359 320.32359 59589.737 59589.737 -561.39268 -561.39268 Loop time of 37.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.548 hours/ns, 26.334 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 | 37.819 | 37.819 | 37.819 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.06 Output | 2.9125e-05 | 2.9125e-05 | 2.9125e-05 | 0.0 | 0.00 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.32 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.332709057217, Press = -0.528874789703704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15320.644 -15320.644 -15486.223 -15486.223 320.32359 320.32359 59589.737 59589.737 -561.39268 -561.39268 82000 -15320.184 -15320.184 -15481.133 -15481.133 311.36697 311.36697 59625.422 59625.422 -984.85821 -984.85821 Loop time of 37.9218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.370 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 | 37.767 | 37.767 | 37.767 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.06 Output | 4.8642e-05 | 4.8642e-05 | 4.8642e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.32 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.340427150809, Press = -0.238768653074597 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15320.184 -15320.184 -15481.133 -15481.133 311.36697 311.36697 59625.422 59625.422 -984.85821 -984.85821 83000 -15325.379 -15325.379 -15487.35 -15487.35 313.34326 313.34326 59614.122 59614.122 -1487.8787 -1487.8787 Loop time of 37.9397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.539 hours/ns, 26.358 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 | 37.785 | 37.785 | 37.785 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 0.06 Output | 5.1187e-05 | 5.1187e-05 | 5.1187e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.32 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.363053965459, Press = -0.403679186432209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15325.379 -15325.379 -15487.35 -15487.35 313.34326 313.34326 59614.122 59614.122 -1487.8787 -1487.8787 84000 -15319.064 -15319.064 -15479.863 -15479.863 311.07759 311.07759 59582.606 59582.606 418.41746 418.41746 Loop time of 37.9235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.369 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 | 37.769 | 37.769 | 37.769 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.06 Output | 2.8994e-05 | 2.8994e-05 | 2.8994e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.32 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.362657152199, Press = -0.375144739395242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15319.064 -15319.064 -15479.863 -15479.863 311.07759 311.07759 59582.606 59582.606 418.41746 418.41746 85000 -15324.558 -15324.558 -15486.587 -15486.587 313.45611 313.45611 59542.821 59542.821 923.67504 923.67504 Loop time of 37.9262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.535 hours/ns, 26.367 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 | 37.772 | 37.772 | 37.772 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.06 Output | 5.1487e-05 | 5.1487e-05 | 5.1487e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 313.373074380322, Press = -0.190982961397033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -15324.558 -15324.558 -15486.587 -15486.587 313.45611 313.45611 59542.821 59542.821 923.67504 923.67504 86000 -15318.895 -15318.895 -15482.816 -15482.816 317.11599 317.11599 59525.187 59525.187 1976.1841 1976.1841 Loop time of 37.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.535 hours/ns, 26.366 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 | 37.773 | 37.773 | 37.773 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.06 Output | 4.6979e-05 | 4.6979e-05 | 4.6979e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.391 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 | 37.738 | 37.738 | 37.738 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.06 Output | 2.9316e-05 | 2.9316e-05 | 2.9316e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.32 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.547 hours/ns, 26.338 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 | 37.814 | 37.814 | 37.814 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.06 Output | 5.7228e-05 | 5.7228e-05 | 5.7228e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.32 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8441 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.424 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 | 37.69 | 37.69 | 37.69 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.06 Output | 3.7471e-05 | 3.7471e-05 | 3.7471e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.32 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.522 hours/ns, 26.399 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 | 37.726 | 37.726 | 37.726 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.06 Output | 2.9235e-05 | 2.9235e-05 | 2.9235e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.32 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.390 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 | 37.74 | 37.74 | 37.74 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.06 Output | 3.8213e-05 | 3.8213e-05 | 3.8213e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.32 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8793 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.522 hours/ns, 26.400 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 | 37.725 | 37.725 | 37.725 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 0.06 Output | 3.0578e-05 | 3.0578e-05 | 3.0578e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.32 Other | | 0.01024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.510 hours/ns, 26.430 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 | 37.681 | 37.681 | 37.681 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.06 Output | 3.705e-05 | 3.705e-05 | 3.705e-05 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.32 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.7997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.500 hours/ns, 26.455 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 | 37.646 | 37.646 | 37.646 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.32 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.426 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 | 37.688 | 37.688 | 37.688 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 0.06 Output | 2.8624e-05 | 2.8624e-05 | 2.8624e-05 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.32 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.83 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.434 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 | 37.676 | 37.676 | 37.676 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.06 Output | 3.7872e-05 | 3.7872e-05 | 3.7872e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.434 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 | 37.676 | 37.676 | 37.676 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.06 Output | 3.8062e-05 | 3.8062e-05 | 3.8062e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.32 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.546 hours/ns, 26.340 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 | 37.812 | 37.812 | 37.812 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.06 Output | 3.1349e-05 | 3.1349e-05 | 3.1349e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.32 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.511 hours/ns, 26.427 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 | 37.688 | 37.688 | 37.688 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.06 Output | 3.686e-05 | 3.686e-05 | 3.686e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.32 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.527 hours/ns, 26.386 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 | 37.746 | 37.746 | 37.746 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.06 Output | 2.8473e-05 | 2.8473e-05 | 2.8473e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.32 Other | | 0.01022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 38.0138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.559 hours/ns, 26.306 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 | 37.861 | 37.861 | 37.861 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.06 Output | 3.7751e-05 | 3.7751e-05 | 3.7751e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.32 Other | | 0.01024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 37.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.550 hours/ns, 26.330 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 | 37.826 | 37.826 | 37.826 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.06 Output | 3.4866e-05 | 3.4866e-05 | 3.4866e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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