LAMMPS (30 Jul 2021) 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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) create_atoms CPU = 0.010 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2089526979 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_937008984446_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.209 43614.209 4217.3699 4217.3699 1000 -17442.497 -17442.497 -17623.355 -17623.355 349.88251 349.88251 44211.9 44211.9 -983.54614 -983.54614 Loop time of 363.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.847 hours/ns, 2.754 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.03 | 362.03 | 362.03 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.04 Output | 0.00027375 | 0.00027375 | 0.00027375 | 0.0 | 0.00 Modify | 0.75447 | 0.75447 | 0.75447 | 0.0 | 0.21 Other | | 0.1038 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17442.497 -17442.497 -17623.355 -17623.355 349.88251 349.88251 44211.9 44211.9 -983.54614 -983.54614 2000 -17454.853 -17454.853 -17624.94 -17624.94 329.04539 329.04539 44210.82 44210.82 -1159.3965 -1159.3965 Loop time of 388.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.850 hours/ns, 2.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.22 | 387.22 | 387.22 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.04 Output | 0.0002189 | 0.0002189 | 0.0002189 | 0.0 | 0.00 Modify | 0.77347 | 0.77347 | 0.77347 | 0.0 | 0.20 Other | | 0.1042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315116.0 ave 315116 max 315116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315116 Ave neighs/atom = 78.779000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.853 -17454.853 -17624.94 -17624.94 329.04539 329.04539 44210.82 44210.82 -1159.3965 -1159.3965 3000 -17452.75 -17452.75 -17626.064 -17626.064 335.28795 335.28795 44178.664 44178.664 79.059418 79.059418 Loop time of 400.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.212 hours/ns, 2.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.3 | 399.3 | 399.3 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.04 Output | 0.00021647 | 0.00021647 | 0.00021647 | 0.0 | 0.00 Modify | 0.79814 | 0.79814 | 0.79814 | 0.0 | 0.20 Other | | 0.1057 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314838.0 ave 314838 max 314838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314838 Ave neighs/atom = 78.709500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17452.75 -17452.75 -17626.064 -17626.064 335.28795 335.28795 44178.664 44178.664 79.059418 79.059418 4000 -17450.317 -17450.317 -17625.812 -17625.812 339.5061 339.5061 44165.606 44165.606 680.77012 680.77012 Loop time of 400.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.268 hours/ns, 2.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.49 | 399.49 | 399.49 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 0.04 Output | 0.0003263 | 0.0003263 | 0.0003263 | 0.0 | 0.00 Modify | 0.80619 | 0.80619 | 0.80619 | 0.0 | 0.20 Other | | 0.1061 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314988.0 ave 314988 max 314988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314988 Ave neighs/atom = 78.747000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.317 -17450.317 -17625.812 -17625.812 339.5061 339.5061 44165.606 44165.606 680.77012 680.77012 5000 -17454.472 -17454.472 -17625.756 -17625.756 331.3591 331.3591 44207.832 44207.832 -1161.9893 -1161.9893 Loop time of 397.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.503 hours/ns, 2.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.73 | 396.73 | 396.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.04 Output | 0.0002253 | 0.0002253 | 0.0002253 | 0.0 | 0.00 Modify | 0.80663 | 0.80663 | 0.80663 | 0.0 | 0.20 Other | | 0.1075 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314882.0 ave 314882 max 314882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314882 Ave neighs/atom = 78.720500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.274628507784, Press = -464.243043826323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17454.472 -17454.472 -17625.756 -17625.756 331.3591 331.3591 44207.832 44207.832 -1161.9893 -1161.9893 6000 -17448.875 -17448.875 -17621.029 -17621.029 333.04259 333.04259 44230.04 44230.04 -1611.1631 -1611.1631 Loop time of 400.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.238 hours/ns, 2.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.35 | 399.35 | 399.35 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.04 Output | 0.00024919 | 0.00024919 | 0.00024919 | 0.0 | 0.00 Modify | 0.83605 | 0.83605 | 0.83605 | 0.0 | 0.21 Other | | 0.1079 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314992.0 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653857874214, Press = 15.5956684044133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17448.875 -17448.875 -17621.029 -17621.029 333.04259 333.04259 44230.04 44230.04 -1611.1631 -1611.1631 7000 -17455.4 -17455.4 -17626.908 -17626.908 331.79456 331.79456 44148.233 44148.233 1279.3805 1279.3805 Loop time of 374.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 104.022 hours/ns, 2.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.46 | 373.46 | 373.46 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.04 Output | 0.00022168 | 0.00022168 | 0.00022168 | 0.0 | 0.00 Modify | 0.76377 | 0.76377 | 0.76377 | 0.0 | 0.20 Other | | 0.1023 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314886.0 ave 314886 max 314886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314886 Ave neighs/atom = 78.721500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994112234073, Press = 26.705385080582 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.4 -17455.4 -17626.908 -17626.908 331.79456 331.79456 44148.233 44148.233 1279.3805 1279.3805 8000 -17451.131 -17451.131 -17622.705 -17622.705 331.92118 331.92118 44136.743 44136.743 2182.5373 2182.5373 Loop time of 397.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.451 hours/ns, 2.515 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.52 | 396.52 | 396.52 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.04 Output | 0.0002869 | 0.0002869 | 0.0002869 | 0.0 | 0.00 Modify | 0.83235 | 0.83235 | 0.83235 | 0.0 | 0.21 Other | | 0.1069 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314984.0 ave 314984 max 314984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314984 Ave neighs/atom = 78.746000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95461140763, Press = -9.09518510633292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.131 -17451.131 -17622.705 -17622.705 331.92118 331.92118 44136.743 44136.743 2182.5373 2182.5373 9000 -17452.176 -17452.176 -17624.723 -17624.723 333.80397 333.80397 44202.57 44202.57 -802.59957 -802.59957 Loop time of 399.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.019 hours/ns, 2.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.58 | 398.58 | 398.58 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16371 | 0.16371 | 0.16371 | 0.0 | 0.04 Output | 0.00022842 | 0.00022842 | 0.00022842 | 0.0 | 0.00 Modify | 0.82225 | 0.82225 | 0.82225 | 0.0 | 0.21 Other | | 0.1052 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315244.0 ave 315244 max 315244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315244 Ave neighs/atom = 78.811000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782196050723, Press = -12.2812597530686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17452.176 -17452.176 -17624.723 -17624.723 333.80397 333.80397 44202.57 44202.57 -802.59957 -802.59957 10000 -17454.959 -17454.959 -17624.035 -17624.035 327.08992 327.08992 44209.855 44209.855 -1103.0952 -1103.0952 Loop time of 393.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.311 hours/ns, 2.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.45 | 392.45 | 392.45 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.04 Output | 0.00029124 | 0.00029124 | 0.00029124 | 0.0 | 0.00 Modify | 0.80255 | 0.80255 | 0.80255 | 0.0 | 0.20 Other | | 0.1043 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314994.0 ave 314994 max 314994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314994 Ave neighs/atom = 78.748500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.163189021033, Press = -0.762226996008905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17454.959 -17454.959 -17624.035 -17624.035 327.08992 327.08992 44209.855 44209.855 -1103.0952 -1103.0952 11000 -17451.652 -17451.652 -17623.679 -17623.679 332.79628 332.79628 44184.747 44184.747 -16.440118 -16.440118 Loop time of 393.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.336 hours/ns, 2.541 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.52 | 392.52 | 392.52 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.04 Output | 0.00017976 | 0.00017976 | 0.00017976 | 0.0 | 0.00 Modify | 0.81673 | 0.81673 | 0.81673 | 0.0 | 0.21 Other | | 0.1055 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314924.0 ave 314924 max 314924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314924 Ave neighs/atom = 78.731000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166011379421, Press = 5.32528330866833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17451.652 -17451.652 -17623.679 -17623.679 332.79628 332.79628 44184.747 44184.747 -16.440118 -16.440118 12000 -17457.988 -17457.988 -17626.398 -17626.398 325.80052 325.80052 44130.548 44130.548 1830.6418 1830.6418 Loop time of 384.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.757 hours/ns, 2.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.28 | 383.28 | 383.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.04 Output | 0.00022471 | 0.00022471 | 0.00022471 | 0.0 | 0.00 Modify | 0.78665 | 0.78665 | 0.78665 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314942.0 ave 314942 max 314942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314942 Ave neighs/atom = 78.735500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806810847779, Press = 0.821050947758404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17457.988 -17457.988 -17626.398 -17626.398 325.80052 325.80052 44130.548 44130.548 1830.6418 1830.6418 13000 -17451.178 -17451.178 -17622.959 -17622.959 332.32255 332.32255 44180.052 44180.052 332.47228 332.47228 Loop time of 385.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 106.984 hours/ns, 2.596 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 | 384.1 | 384.1 | 384.1 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.04 Output | 0.00018049 | 0.00018049 | 0.00018049 | 0.0 | 0.00 Modify | 0.7821 | 0.7821 | 0.7821 | 0.0 | 0.20 Other | | 0.1036 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315002.0 ave 315002 max 315002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315002 Ave neighs/atom = 78.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673971570107, Press = -7.87158214491706 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.178 -17451.178 -17622.959 -17622.959 332.32255 332.32255 44180.052 44180.052 332.47228 332.47228 14000 -17452.778 -17452.778 -17622.731 -17622.731 328.78634 328.78634 44244.326 44244.326 -2423.4509 -2423.4509 Loop time of 342.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.113 hours/ns, 2.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.5 | 341.5 | 341.5 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.04 Output | 0.0001808 | 0.0001808 | 0.0001808 | 0.0 | 0.00 Modify | 0.66671 | 0.66671 | 0.66671 | 0.0 | 0.19 Other | | 0.09443 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314860.0 ave 314860 max 314860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314860 Ave neighs/atom = 78.715000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616236252105, Press = -2.57578560596373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17452.778 -17452.778 -17622.731 -17622.731 328.78634 328.78634 44244.326 44244.326 -2423.4509 -2423.4509 15000 -17454.422 -17454.422 -17627.873 -17627.873 335.55306 335.55306 44183.783 44183.783 -295.00288 -295.00288 Loop time of 385.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.160 hours/ns, 2.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.72 | 384.72 | 384.72 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15839 | 0.15839 | 0.15839 | 0.0 | 0.04 Output | 0.00024539 | 0.00024539 | 0.00024539 | 0.0 | 0.00 Modify | 0.79275 | 0.79275 | 0.79275 | 0.0 | 0.21 Other | | 0.1033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314898.0 ave 314898 max 314898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314898 Ave neighs/atom = 78.724500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730609373269, Press = 6.9383523810164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17454.422 -17454.422 -17627.873 -17627.873 335.55306 335.55306 44183.783 44183.783 -295.00288 -295.00288 16000 -17451.576 -17451.576 -17624.96 -17624.96 335.4236 335.4236 44134.317 44134.317 2077.1481 2077.1481 Loop time of 399.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.010 hours/ns, 2.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.54 | 398.54 | 398.54 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.04 Output | 0.00018136 | 0.00018136 | 0.00018136 | 0.0 | 0.00 Modify | 0.82124 | 0.82124 | 0.82124 | 0.0 | 0.21 Other | | 0.1062 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314912.0 ave 314912 max 314912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314912 Ave neighs/atom = 78.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761830060009, Press = -0.446093125447289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17451.576 -17451.576 -17624.96 -17624.96 335.4236 335.4236 44134.317 44134.317 2077.1481 2077.1481 17000 -17455.684 -17455.684 -17626.777 -17626.777 330.99062 330.99062 44175.663 44175.663 43.242386 43.242386 Loop time of 388.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.842 hours/ns, 2.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.17 | 387.17 | 387.17 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.04 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.79346 | 0.79346 | 0.79346 | 0.0 | 0.20 Other | | 0.1053 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315056.0 ave 315056 max 315056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315056 Ave neighs/atom = 78.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783590398286, Press = -4.18899457231176 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17455.684 -17455.684 -17626.777 -17626.777 330.99062 330.99062 44175.663 44175.663 43.242386 43.242386 18000 -17451.146 -17451.146 -17625.037 -17625.037 336.40442 336.40442 44216.213 44216.213 -1459.8666 -1459.8666 Loop time of 398.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.602 hours/ns, 2.512 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 | 397.08 | 397.08 | 397.08 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.04 Output | 0.00017958 | 0.00017958 | 0.00017958 | 0.0 | 0.00 Modify | 0.81791 | 0.81791 | 0.81791 | 0.0 | 0.21 Other | | 0.1058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314914.0 ave 314914 max 314914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314914 Ave neighs/atom = 78.728500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762929740662, Press = -1.10660536082544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17451.146 -17451.146 -17625.037 -17625.037 336.40442 336.40442 44216.213 44216.213 -1459.8666 -1459.8666 19000 -17451.807 -17451.807 -17625.906 -17625.906 336.80699 336.80699 44180.637 44180.637 3.3519738 3.3519738 Loop time of 383.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.431 hours/ns, 2.610 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.11 | 382.11 | 382.11 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.04 Output | 0.00017553 | 0.00017553 | 0.00017553 | 0.0 | 0.00 Modify | 0.77796 | 0.77796 | 0.77796 | 0.0 | 0.20 Other | | 0.1024 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314992.0 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953052331777, Press = 2.31760427875674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17451.807 -17451.807 -17625.906 -17625.906 336.80699 336.80699 44180.637 44180.637 3.3519738 3.3519738 20000 -17448.566 -17448.566 -17623.966 -17623.966 339.32299 339.32299 44101.078 44101.078 3529.4725 3529.4725 Loop time of 386.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.462 hours/ns, 2.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.81 | 385.81 | 385.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.04 Output | 0.00018028 | 0.00018028 | 0.00018028 | 0.0 | 0.00 Modify | 0.78804 | 0.78804 | 0.78804 | 0.0 | 0.20 Other | | 0.1041 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314864.0 ave 314864 max 314864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314864 Ave neighs/atom = 78.716000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978658022505, Press = -0.309210193539793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17448.566 -17448.566 -17623.966 -17623.966 339.32299 339.32299 44101.078 44101.078 3529.4725 3529.4725 21000 -17453.825 -17453.825 -17625.836 -17625.836 332.76651 332.76651 44186.292 44186.292 -200.15374 -200.15374 Loop time of 402.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.829 hours/ns, 2.484 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 | 401.47 | 401.47 | 401.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.04 Output | 0.00018087 | 0.00018087 | 0.00018087 | 0.0 | 0.00 Modify | 0.83649 | 0.83649 | 0.83649 | 0.0 | 0.21 Other | | 0.1073 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315150.0 ave 315150 max 315150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315150 Ave neighs/atom = 78.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154488981517, Press = -6.74643961208906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.825 -17453.825 -17625.836 -17625.836 332.76651 332.76651 44186.292 44186.292 -200.15374 -200.15374 22000 -17450.344 -17450.344 -17621.566 -17621.566 331.23978 331.23978 44242.681 44242.681 -2111.779 -2111.779 Loop time of 400.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.362 hours/ns, 2.494 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 | 399.8 | 399.8 | 399.8 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.04 Output | 0.00025603 | 0.00025603 | 0.00025603 | 0.0 | 0.00 Modify | 0.82912 | 0.82912 | 0.82912 | 0.0 | 0.21 Other | | 0.1078 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315032.0 ave 315032 max 315032 min Histogram: 1 0 0 0 0 0 0 Total # of neighbors = 314650 Ave neighs/atom = 78.662500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.987741603506, Press = 1.32043094415249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17495.369 -17495.369 -17648.377 -17648.377 296.00446 296.00446 44086.788 44086.788 889.79956 889.79956 23000 -17494.428 -17494.428 -17643.847 -17643.847 289.06279 289.06279 44117.908 44117.908 11.52549 11.52549 Loop time of 397.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.329 hours/ns, 2.518 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.07 | 396.07 | 396.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.04 Output | 0.00017861 | 0.00017861 | 0.00017861 | 0.0 | 0.00 Modify | 0.84376 | 0.84376 | 0.84376 | 0.0 | 0.21 Other | | 0.1079 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314696.0 ave 314696 max 314696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314696 Ave neighs/atom = 78.674000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990756763521, Press = 1.61860403113368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17494.428 -17494.428 -17643.847 -17643.847 289.06279 289.06279 44117.908 44117.908 11.52549 11.52549 24000 -17496.041 -17496.041 -17645.76 -17645.76 289.64186 289.64186 44163.454 44163.454 -2194.2278 -2194.2278 Loop time of 387.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.659 hours/ns, 2.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.51 | 386.51 | 386.51 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.04 Output | 0.00024458 | 0.00024458 | 0.00024458 | 0.0 | 0.00 Modify | 0.80155 | 0.80155 | 0.80155 | 0.0 | 0.21 Other | | 0.1038 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314586.0 ave 314586 max 314586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314586 Ave neighs/atom = 78.646500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028561147615, Press = 0.303663539993512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17496.041 -17496.041 -17645.76 -17645.76 289.64186 289.64186 44163.454 44163.454 -2194.2278 -2194.2278 25000 -17494.166 -17494.166 -17645.189 -17645.189 292.16433 292.16433 44193.303 44193.303 -3321.8765 -3321.8765 Loop time of 370.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.844 hours/ns, 2.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.24 | 369.24 | 369.24 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.04 Output | 0.00021433 | 0.00021433 | 0.00021433 | 0.0 | 0.00 Modify | 0.74875 | 0.74875 | 0.74875 | 0.0 | 0.20 Other | | 0.09911 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314622.0 ave 314622 max 314622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314622 Ave neighs/atom = 78.655500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0495710972, Press = -3.35708944916891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17494.166 -17494.166 -17645.189 -17645.189 292.16433 292.16433 44193.303 44193.303 -3321.8765 -3321.8765 26000 -17496.435 -17496.435 -17646.064 -17646.064 289.46812 289.46812 44112.191 44112.191 -22.346242 -22.346242 Loop time of 338.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.143 hours/ns, 2.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.01 | 338.01 | 338.01 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.04 Output | 0.0001764 | 0.0001764 | 0.0001764 | 0.0 | 0.00 Modify | 0.66632 | 0.66632 | 0.66632 | 0.0 | 0.20 Other | | 0.09295 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314366.0 ave 314366 max 314366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314366 Ave neighs/atom = 78.591500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056497493108, Press = -2.29077725286751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17496.435 -17496.435 -17646.064 -17646.064 289.46812 289.46812 44112.191 44112.191 -22.346242 -22.346242 27000 -17491.218 -17491.218 -17645.789 -17645.789 299.02802 299.02802 44107.084 44107.084 251.79355 251.79355 Loop time of 346.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 96.152 hours/ns, 2.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.22 | 345.22 | 345.22 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.04 Output | 0.00017842 | 0.00017842 | 0.00017842 | 0.0 | 0.00 Modify | 0.68436 | 0.68436 | 0.68436 | 0.0 | 0.20 Other | | 0.09465 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314686.0 ave 314686 max 314686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314686 Ave neighs/atom = 78.671500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081539856638, Press = -0.897735120121026 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17491.218 -17491.218 -17645.789 -17645.789 299.02802 299.02802 44107.084 44107.084 251.79355 251.79355 28000 -17500.829 -17500.829 -17648.904 -17648.904 286.46147 286.46147 44078.222 44078.222 1049.9186 1049.9186 Loop time of 395.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.751 hours/ns, 2.531 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 | 394.01 | 394.01 | 394.01 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.04 Output | 0.0002753 | 0.0002753 | 0.0002753 | 0.0 | 0.00 Modify | 0.82444 | 0.82444 | 0.82444 | 0.0 | 0.21 Other | | 0.1057 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314796.0 ave 314796 max 314796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314796 Ave neighs/atom = 78.699000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.03893733463, Press = -0.266340636530242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17500.829 -17500.829 -17648.904 -17648.904 286.46147 286.46147 44078.222 44078.222 1049.9186 1049.9186 29000 -17493.328 -17493.328 -17645.854 -17645.854 295.07112 295.07112 44087.385 44087.385 1197.6649 1197.6649 Loop time of 396.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.104 hours/ns, 2.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.25 | 395.25 | 395.25 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.04 Output | 0.00022421 | 0.00022421 | 0.00022421 | 0.0 | 0.00 Modify | 0.85355 | 0.85355 | 0.85355 | 0.0 | 0.22 Other | | 0.1089 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314736.0 ave 314736 max 314736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314736 Ave neighs/atom = 78.684000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.014259037835, Press = 0.864851108533439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17493.328 -17493.328 -17645.854 -17645.854 295.07112 295.07112 44087.385 44087.385 1197.6649 1197.6649 30000 -17490.649 -17490.649 -17644.16 -17644.16 296.97692 296.97692 44106.237 44106.237 567.39578 567.39578 Loop time of 387.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.770 hours/ns, 2.578 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 | 386.89 | 386.89 | 386.89 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.04 Output | 0.00044639 | 0.00044639 | 0.00044639 | 0.0 | 0.00 Modify | 0.8118 | 0.8118 | 0.8118 | 0.0 | 0.21 Other | | 0.105 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314774.0 ave 314774 max 314774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314774 Ave neighs/atom = 78.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991467074676, Press = 2.66115878896239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17490.649 -17490.649 -17644.16 -17644.16 296.97692 296.97692 44106.237 44106.237 567.39578 567.39578 31000 -17494.841 -17494.841 -17646.732 -17646.732 293.84252 293.84252 44151.533 44151.533 -1613.2045 -1613.2045 Loop time of 394.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.665 hours/ns, 2.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.72 | 393.72 | 393.72 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.04 Output | 0.00022989 | 0.00022989 | 0.00022989 | 0.0 | 0.00 Modify | 0.80997 | 0.80997 | 0.80997 | 0.0 | 0.21 Other | | 0.1051 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314786.0 ave 314786 max 314786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314786 Ave neighs/atom = 78.696500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029611839425, Press = 1.20160315764085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17494.841 -17494.841 -17646.732 -17646.732 293.84252 293.84252 44151.533 44151.533 -1613.2045 -1613.2045 32000 -17490.571 -17490.571 -17644.398 -17644.398 297.58856 297.58856 44161.758 44161.758 -1750.771 -1750.771 Loop time of 354.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.611 hours/ns, 2.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.02 | 354.02 | 354.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15287 | 0.15287 | 0.15287 | 0.0 | 0.04 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.72776 | 0.72776 | 0.72776 | 0.0 | 0.21 Other | | 0.09919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314578.0 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.644500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.050527755233, Press = -0.41204655340609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17490.571 -17490.571 -17644.398 -17644.398 297.58856 297.58856 44161.758 44161.758 -1750.771 -1750.771 33000 -17493.92 -17493.92 -17645.573 -17645.573 293.38418 293.38418 44149.46 44149.46 -1486.9182 -1486.9182 Loop time of 339.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.253 hours/ns, 2.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.4 | 338.4 | 338.4 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.04 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.66704 | 0.66704 | 0.66704 | 0.0 | 0.20 Other | | 0.09446 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314566.0 ave 314566 max 314566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314566 Ave neighs/atom = 78.641500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.125822551696, Press = -0.93441554057226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17493.92 -17493.92 -17645.573 -17645.573 293.38418 293.38418 44149.46 44149.46 -1486.9182 -1486.9182 34000 -17492.633 -17492.633 -17644.187 -17644.187 293.19019 293.19019 44127.37 44127.37 -418.60562 -418.60562 Loop time of 339.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.340 hours/ns, 2.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.71 | 338.71 | 338.71 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.04 Output | 0.00022878 | 0.00022878 | 0.00022878 | 0.0 | 0.00 Modify | 0.66861 | 0.66861 | 0.66861 | 0.0 | 0.20 Other | | 0.09465 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314538.0 ave 314538 max 314538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314538 Ave neighs/atom = 78.634500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122544042541, Press = -1.46407131795346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17492.633 -17492.633 -17644.187 -17644.187 293.19019 293.19019 44127.37 44127.37 -418.60562 -418.60562 35000 -17499.655 -17499.655 -17646.896 -17646.896 284.84848 284.84848 44081.896 44081.896 1148.7618 1148.7618 Loop time of 376.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.691 hours/ns, 2.653 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.86 | 375.86 | 375.86 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.04 Output | 0.00022698 | 0.00022698 | 0.00022698 | 0.0 | 0.00 Modify | 0.7685 | 0.7685 | 0.7685 | 0.0 | 0.20 Other | | 0.1015 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314616.0 ave 314616 max 314616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314616 Ave neighs/atom = 78.654000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110691944292, Press = -0.542427151591317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17499.655 -17499.655 -17646.896 -17646.896 284.84848 284.84848 44081.896 44081.896 1148.7618 1148.7618 36000 -17493.428 -17493.428 -17643.618 -17643.618 290.55307 290.55307 44095.023 44095.023 908.93891 908.93891 Loop time of 396.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.238 hours/ns, 2.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.74 | 395.74 | 395.74 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.04 Output | 0.00026872 | 0.00026872 | 0.00026872 | 0.0 | 0.00 Modify | 0.84427 | 0.84427 | 0.84427 | 0.0 | 0.21 Other | | 0.1077 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314816.0 ave 314816 max 314816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314816 Ave neighs/atom = 78.704000 Neighbor list builds = 0 Dangerous builds = 0 44113.5542686434 LAMMPS calculation completed 841701528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17516.667 -17516.667 -17657.104 -17657.104 271.68429 271.68429 44056.118 44056.118 872.26459 872.26459 37000 -17512.322 -17512.322 -17653.679 -17653.679 273.46338 273.46338 44106.716 44106.716 -882.4354 -882.4354 Loop time of 384.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.837 hours/ns, 2.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.55 | 383.55 | 383.55 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.04 Output | 0.00022781 | 0.00022781 | 0.00022781 | 0.0 | 0.00 Modify | 0.80146 | 0.80146 | 0.80146 | 0.0 | 0.21 Other | | 0.1052 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314618.0 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.654500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.560182501842, Press = -1.38369636718292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17512.322 -17512.322 -17653.679 -17653.679 273.46338 273.46338 44106.716 44106.716 -882.4354 -882.4354 38000 -17514.953 -17514.953 -17654.295 -17654.295 269.56692 269.56692 44045.306 44045.306 1605.5317 1605.5317 Loop time of 383.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.620 hours/ns, 2.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.76 | 382.76 | 382.76 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.04 Output | 0.00017488 | 0.00017488 | 0.00017488 | 0.0 | 0.00 Modify | 0.80567 | 0.80567 | 0.80567 | 0.0 | 0.21 Other | | 0.1058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314548.0 ave 314548 max 314548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314548 Ave neighs/atom = 78.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.541977591334, Press = -0.537254397579644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17514.953 -17514.953 -17654.295 -17654.295 269.56692 269.56692 44045.306 44045.306 1605.5317 1605.5317 39000 -17516.951 -17516.951 -17656.881 -17656.881 270.70373 270.70373 44095.94 44095.94 -848.46128 -848.46128 Loop time of 385.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.173 hours/ns, 2.592 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 | 384.75 | 384.75 | 384.75 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.04 Output | 0.00017787 | 0.00017787 | 0.00017787 | 0.0 | 0.00 Modify | 0.80494 | 0.80494 | 0.80494 | 0.0 | 0.21 Other | | 0.1044 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314732.0 ave 314732 max 314732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314732 Ave neighs/atom = 78.683000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.538261120869, Press = -0.268383065562059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.951 -17516.951 -17656.881 -17656.881 270.70373 270.70373 44095.94 44095.94 -848.46128 -848.46128 40000 -17512.058 -17512.058 -17653.34 -17653.34 273.3193 273.3193 44078.879 44078.879 307.89701 307.89701 Loop time of 384.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.706 hours/ns, 2.603 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.09 | 383.09 | 383.09 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.04 Output | 0.00023233 | 0.00023233 | 0.00023233 | 0.0 | 0.00 Modify | 0.79131 | 0.79131 | 0.79131 | 0.0 | 0.21 Other | | 0.1034 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314522.0 ave 314522 max 314522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314522 Ave neighs/atom = 78.630500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.539892342409, Press = -2.12238506395118 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17512.058 -17512.058 -17653.34 -17653.34 273.3193 273.3193 44078.879 44078.879 307.89701 307.89701 41000 -17518.941 -17518.941 -17661.251 -17661.251 275.30861 275.30861 44022.138 44022.138 1849.5573 1849.5573 Loop time of 380.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.562 hours/ns, 2.631 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 | 378.98 | 378.98 | 378.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.04 Output | 0.00022575 | 0.00022575 | 0.00022575 | 0.0 | 0.00 Modify | 0.78627 | 0.78627 | 0.78627 | 0.0 | 0.21 Other | | 0.1036 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314636.0 ave 314636 max 314636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314636 Ave neighs/atom = 78.659000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537616266556, Press = 0.944263321968168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.941 -17518.941 -17661.251 -17661.251 275.30861 275.30861 44022.138 44022.138 1849.5573 1849.5573 42000 -17514.929 -17514.929 -17655.982 -17655.982 272.87558 272.87558 44118.912 44118.912 -1635.1122 -1635.1122 Loop time of 397.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.321 hours/ns, 2.518 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 | 396.05 | 396.05 | 396.05 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16404 | 0.16404 | 0.16404 | 0.0 | 0.04 Output | 0.0002897 | 0.0002897 | 0.0002897 | 0.0 | 0.00 Modify | 0.83618 | 0.83618 | 0.83618 | 0.0 | 0.21 Other | | 0.1075 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314590.0 ave 314590 max 314590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314590 Ave neighs/atom = 78.647500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510386238466, Press = -0.746364653511846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17514.929 -17514.929 -17655.982 -17655.982 272.87558 272.87558 44118.912 44118.912 -1635.1122 -1635.1122 43000 -17514.786 -17514.786 -17658.004 -17658.004 277.06665 277.06665 44075.951 44075.951 -42.328306 -42.328306 Loop time of 342.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.186 hours/ns, 2.918 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 | 341.75 | 341.75 | 341.75 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 0.04 Output | 0.00024252 | 0.00024252 | 0.00024252 | 0.0 | 0.00 Modify | 0.67579 | 0.67579 | 0.67579 | 0.0 | 0.20 Other | | 0.09724 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314562.0 ave 314562 max 314562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314562 Ave neighs/atom = 78.640500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447521480714, Press = -0.990705904954615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17514.786 -17514.786 -17658.004 -17658.004 277.06665 277.06665 44075.951 44075.951 -42.328306 -42.328306 44000 -17519.485 -17519.485 -17657.78 -17657.78 267.54234 267.54234 44063.581 44063.581 455.97702 455.97702 Loop time of 395.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.951 hours/ns, 2.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.71 | 394.71 | 394.71 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.04 Output | 0.00017798 | 0.00017798 | 0.00017798 | 0.0 | 0.00 Modify | 0.83871 | 0.83871 | 0.83871 | 0.0 | 0.21 Other | | 0.1068 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314492.0 ave 314492 max 314492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314492 Ave neighs/atom = 78.623000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418198500102, Press = -0.249793597123011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17519.485 -17519.485 -17657.78 -17657.78 267.54234 267.54234 44063.581 44063.581 455.97702 455.97702 45000 -17514.817 -17514.817 -17654.271 -17654.271 269.78364 269.78364 44088.907 44088.907 -273.0461 -273.0461 Loop time of 396.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.062 hours/ns, 2.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.13 | 395.13 | 395.13 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.04 Output | 0.00027522 | 0.00027522 | 0.00027522 | 0.0 | 0.00 Modify | 0.83012 | 0.83012 | 0.83012 | 0.0 | 0.21 Other | | 0.1058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314716.0 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390551920527, Press = -0.83077529300079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17514.817 -17514.817 -17654.271 -17654.271 269.78364 269.78364 44088.907 44088.907 -273.0461 -273.0461 46000 -17516.472 -17516.472 -17658.111 -17658.111 274.01151 274.01151 44048.343 44048.343 1080.9961 1080.9961 Loop time of 348.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.678 hours/ns, 2.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.1 | 347.1 | 347.1 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.04 Output | 0.00017662 | 0.00017662 | 0.00017662 | 0.0 | 0.00 Modify | 0.69328 | 0.69328 | 0.69328 | 0.0 | 0.20 Other | | 0.09649 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314684.0 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373547754951, Press = -0.741556655424283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17516.472 -17516.472 -17658.111 -17658.111 274.01151 274.01151 44048.343 44048.343 1080.9961 1080.9961 47000 -17520.331 -17520.331 -17657.926 -17657.926 266.18819 266.18819 44077.975 44077.975 -270.11533 -270.11533 Loop time of 394.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.515 hours/ns, 2.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.15 | 393.15 | 393.15 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.04 Output | 0.00023038 | 0.00023038 | 0.00023038 | 0.0 | 0.00 Modify | 0.835 | 0.835 | 0.835 | 0.0 | 0.21 Other | | 0.1071 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314656.0 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358984930331, Press = 0.452828123266974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17520.331 -17520.331 -17657.926 -17657.926 266.18819 266.18819 44077.975 44077.975 -270.11533 -270.11533 48000 -17514.461 -17514.461 -17656.446 -17656.446 274.67835 274.67835 44102.953 44102.953 -1045.9533 -1045.9533 Loop time of 395.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.897 hours/ns, 2.528 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 | 394.54 | 394.54 | 394.54 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.04 Output | 0.00017662 | 0.00017662 | 0.00017662 | 0.0 | 0.00 Modify | 0.82377 | 0.82377 | 0.82377 | 0.0 | 0.21 Other | | 0.1063 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314540.0 ave 314540 max 314540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314540 Ave neighs/atom = 78.635000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307859366628, Press = -1.71432786147079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17514.461 -17514.461 -17656.446 -17656.446 274.67835 274.67835 44102.953 44102.953 -1045.9533 -1045.9533 49000 -17516.888 -17516.888 -17656.726 -17656.726 270.5269 270.5269 44023.81 44023.81 2203.4851 2203.4851 Loop time of 350.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.225 hours/ns, 2.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.06 | 349.06 | 349.06 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14934 | 0.14934 | 0.14934 | 0.0 | 0.04 Output | 0.00021771 | 0.00021771 | 0.00021771 | 0.0 | 0.00 Modify | 0.69908 | 0.69908 | 0.69908 | 0.0 | 0.20 Other | | 0.09671 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314480.0 ave 314480 max 314480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314480 Ave neighs/atom = 78.620000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.301148009808, Press = -0.323064572385909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17516.888 -17516.888 -17656.726 -17656.726 270.5269 270.5269 44023.81 44023.81 2203.4851 2203.4851 50000 -17515.17 -17515.17 -17655.554 -17655.554 271.58243 271.58243 44097.735 44097.735 -739.42288 -739.42288 Loop time of 377.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.791 hours/ns, 2.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.2 | 376.2 | 376.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.04 Output | 0.00017857 | 0.00017857 | 0.00017857 | 0.0 | 0.00 Modify | 0.78286 | 0.78286 | 0.78286 | 0.0 | 0.21 Other | | 0.1028 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314612.0 ave 314612 max 314612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314612 Ave neighs/atom = 78.653000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294426028763, Press = -0.353576309469866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17515.17 -17515.17 -17655.554 -17655.554 271.58243 271.58243 44097.735 44097.735 -739.42288 -739.42288 51000 -17516.127 -17516.127 -17655.915 -17655.915 270.43055 270.43055 44065.512 44065.512 537.29508 537.29508 Loop time of 367.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 101.980 hours/ns, 2.724 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.12 | 366.12 | 366.12 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.04 Output | 0.00022934 | 0.00022934 | 0.00022934 | 0.0 | 0.00 Modify | 0.75321 | 0.75321 | 0.75321 | 0.0 | 0.21 Other | | 0.1026 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314534.0 ave 314534 max 314534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314534 Ave neighs/atom = 78.633500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.283751633844, Press = -0.8183220757731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17516.127 -17516.127 -17655.915 -17655.915 270.43055 270.43055 44065.512 44065.512 537.29508 537.29508 52000 -17509.962 -17509.962 -17653.521 -17653.521 277.72609 277.72609 44087.377 44087.377 56.580419 56.580419 Loop time of 385.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.214 hours/ns, 2.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.9 | 384.9 | 384.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15978 | 0.15978 | 0.15978 | 0.0 | 0.04 Output | 0.00017512 | 0.00017512 | 0.00017512 | 0.0 | 0.00 Modify | 0.80447 | 0.80447 | 0.80447 | 0.0 | 0.21 Other | | 0.1053 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314608.0 ave 314608 max 314608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314608 Ave neighs/atom = 78.652000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320217284604, Press = -0.244014485704949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17509.962 -17509.962 -17653.521 -17653.521 277.72609 277.72609 44087.377 44087.377 56.580419 56.580419 53000 -17513.712 -17513.712 -17656.285 -17656.285 275.81607 275.81607 44102.964 44102.964 -959.13262 -959.13262 Loop time of 382.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.129 hours/ns, 2.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.99 | 380.99 | 380.99 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.04 Output | 0.00017758 | 0.00017758 | 0.00017758 | 0.0 | 0.00 Modify | 0.8044 | 0.8044 | 0.8044 | 0.0 | 0.21 Other | | 0.1042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314592.0 ave 314592 max 314592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314592 Ave neighs/atom = 78.648000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323662486252, Press = -1.36018323914304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17513.712 -17513.712 -17656.285 -17656.285 275.81607 275.81607 44102.964 44102.964 -959.13262 -959.13262 54000 -17518.611 -17518.611 -17657.873 -17657.873 269.41205 269.41205 43997.547 43997.547 3153.3934 3153.3934 Loop time of 371.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.093 hours/ns, 2.694 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.1 | 370.1 | 370.1 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.04 Output | 0.00017408 | 0.00017408 | 0.00017408 | 0.0 | 0.00 Modify | 0.77096 | 0.77096 | 0.77096 | 0.0 | 0.21 Other | | 0.1021 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314424.0 ave 314424 max 314424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314424 Ave neighs/atom = 78.606000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320698937614, Press = -0.448609762336091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17518.611 -17518.611 -17657.873 -17657.873 269.41205 269.41205 43997.547 43997.547 3153.3934 3153.3934 55000 -17513.578 -17513.578 -17657.106 -17657.106 277.66432 277.66432 44121.828 44121.828 -1818.1488 -1818.1488 Loop time of 374.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.915 hours/ns, 2.673 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 | 373.06 | 373.06 | 373.06 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15765 | 0.15765 | 0.15765 | 0.0 | 0.04 Output | 0.00017661 | 0.00017661 | 0.00017661 | 0.0 | 0.00 Modify | 0.77755 | 0.77755 | 0.77755 | 0.0 | 0.21 Other | | 0.1031 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314782.0 ave 314782 max 314782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314782 Ave neighs/atom = 78.695500 Neighbor list builds = 0 Dangerous builds = 0 44078.5152048506 LAMMPS calculation completed