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 = 3.1430736 3.1430736 3.1430736 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.430736 31.430736 31.430736) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.430736 31.430736 31.430736) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31050.1469652883 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_680820064987_000#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17715.197 -17715.197 -17801.28 -17801.28 333.15 333.15 31050.147 31050.147 2961.2075 2961.2075 1000 -17647.583 -17647.583 -17729.498 -17729.498 317.01941 317.01941 31335.896 31335.896 -270.64486 -270.64486 Loop time of 25.6104 on 1 procs for 1000 steps with 2000 atoms Performance: 3.374 ns/day, 7.114 hours/ns, 39.047 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 | 25.071 | 25.071 | 25.071 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 0.40 Output | 0.0001953 | 0.0001953 | 0.0001953 | 0.0 | 0.00 Modify | 0.37347 | 0.37347 | 0.37347 | 0.0 | 1.46 Other | | 0.06289 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17647.583 -17647.583 -17729.498 -17729.498 317.01941 317.01941 31335.896 31335.896 -270.64486 -270.64486 2000 -17637.887 -17637.887 -17729.948 -17729.948 356.28381 356.28381 31318.888 31318.888 1813.9276 1813.9276 Loop time of 25.3978 on 1 procs for 1000 steps with 2000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.373 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 | 24.886 | 24.886 | 24.886 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098653 | 0.098653 | 0.098653 | 0.0 | 0.39 Output | 0.00023576 | 0.00023576 | 0.00023576 | 0.0 | 0.00 Modify | 0.35207 | 0.35207 | 0.35207 | 0.0 | 1.39 Other | | 0.06096 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17637.887 -17637.887 -17729.948 -17729.948 356.28381 356.28381 31318.888 31318.888 1813.9276 1813.9276 3000 -17643.397 -17643.397 -17730.218 -17730.218 336.00674 336.00674 31323.519 31323.519 894.22476 894.22476 Loop time of 25.3427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.459 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 | 24.834 | 24.834 | 24.834 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097342 | 0.097342 | 0.097342 | 0.0 | 0.38 Output | 0.0001895 | 0.0001895 | 0.0001895 | 0.0 | 0.00 Modify | 0.35077 | 0.35077 | 0.35077 | 0.0 | 1.38 Other | | 0.06064 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.00400 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17671.432 -17671.432 -17743.712 -17743.712 279.73131 279.73131 31271.282 31271.282 1600.5756 1600.5756 4000 -17672.045 -17672.045 -17741.468 -17741.468 268.67515 268.67515 31283.482 31283.482 785.16309 785.16309 Loop time of 25.0081 on 1 procs for 1000 steps with 2000 atoms Performance: 3.455 ns/day, 6.947 hours/ns, 39.987 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 | 24.506 | 24.506 | 24.506 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096729 | 0.096729 | 0.096729 | 0.0 | 0.39 Output | 0.00019525 | 0.00019525 | 0.00019525 | 0.0 | 0.00 Modify | 0.34442 | 0.34442 | 0.34442 | 0.0 | 1.38 Other | | 0.0609 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17672.045 -17672.045 -17741.468 -17741.468 268.67515 268.67515 31283.482 31283.482 785.16309 785.16309 5000 -17669.021 -17669.021 -17742.447 -17742.447 284.16681 284.16681 31283.249 31283.249 217.33341 217.33341 Loop time of 25.4667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.393 ns/day, 7.074 hours/ns, 39.267 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 | 24.952 | 24.952 | 24.952 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09937 | 0.09937 | 0.09937 | 0.0 | 0.39 Output | 0.00015292 | 0.00015292 | 0.00015292 | 0.0 | 0.00 Modify | 0.35344 | 0.35344 | 0.35344 | 0.0 | 1.39 Other | | 0.06133 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 278.908099628426, Press = -149.6466670963 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17669.021 -17669.021 -17742.447 -17742.447 284.16681 284.16681 31283.249 31283.249 217.33341 217.33341 6000 -17672.128 -17672.128 -17743.898 -17743.898 277.75947 277.75947 31302.276 31302.276 -3912.1921 -3912.1921 Loop time of 25.7894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.350 ns/day, 7.164 hours/ns, 38.776 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 | 25.253 | 25.253 | 25.253 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099656 | 0.099656 | 0.099656 | 0.0 | 0.39 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.37538 | 0.37538 | 0.37538 | 0.0 | 1.46 Other | | 0.06138 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.266131476662, Press = 3.69832692937148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17672.128 -17672.128 -17743.898 -17743.898 277.75947 277.75947 31302.276 31302.276 -3912.1921 -3912.1921 7000 -17672.142 -17672.142 -17743.339 -17743.339 275.54143 275.54143 31285.632 31285.632 -126.0921 -126.0921 Loop time of 25.1356 on 1 procs for 1000 steps with 2000 atoms Performance: 3.437 ns/day, 6.982 hours/ns, 39.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.614 | 24.614 | 24.614 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098162 | 0.098162 | 0.098162 | 0.0 | 0.39 Output | 0.00019719 | 0.00019719 | 0.00019719 | 0.0 | 0.00 Modify | 0.36251 | 0.36251 | 0.36251 | 0.0 | 1.44 Other | | 0.06103 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.525263981456, Press = -49.8778312023933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17672.142 -17672.142 -17743.339 -17743.339 275.54143 275.54143 31285.632 31285.632 -126.0921 -126.0921 8000 -17668.962 -17668.962 -17740.513 -17740.513 276.90686 276.90686 31291.846 31291.846 -951.14393 -951.14393 Loop time of 25.257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.593 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 | 24.732 | 24.732 | 24.732 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098354 | 0.098354 | 0.098354 | 0.0 | 0.39 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.36578 | 0.36578 | 0.36578 | 0.0 | 1.45 Other | | 0.061 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.359793068517, Press = -16.2949186084794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17668.962 -17668.962 -17740.513 -17740.513 276.90686 276.90686 31291.846 31291.846 -951.14393 -951.14393 9000 -17670.187 -17670.187 -17740.337 -17740.337 271.48983 271.48983 31303.89 31303.89 -2074.5441 -2074.5441 Loop time of 25.2442 on 1 procs for 1000 steps with 2000 atoms Performance: 3.423 ns/day, 7.012 hours/ns, 39.613 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 | 24.721 | 24.721 | 24.721 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09781 | 0.09781 | 0.09781 | 0.0 | 0.39 Output | 0.00014736 | 0.00014736 | 0.00014736 | 0.0 | 0.00 Modify | 0.3641 | 0.3641 | 0.3641 | 0.0 | 1.44 Other | | 0.06136 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.638940809542, Press = -10.5747408697026 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17670.187 -17670.187 -17740.337 -17740.337 271.48983 271.48983 31303.89 31303.89 -2074.5441 -2074.5441 10000 -17677.173 -17677.173 -17743.492 -17743.492 256.66219 256.66219 31264.57 31264.57 1630.3508 1630.3508 Loop time of 25.8109 on 1 procs for 1000 steps with 2000 atoms Performance: 3.347 ns/day, 7.170 hours/ns, 38.743 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 | 25.275 | 25.275 | 25.275 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.37449 | 0.37449 | 0.37449 | 0.0 | 1.45 Other | | 0.06114 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.412963050253, Press = -16.0064602169456 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17677.173 -17677.173 -17743.492 -17743.492 256.66219 256.66219 31264.57 31264.57 1630.3508 1630.3508 11000 -17670.136 -17670.136 -17741.617 -17741.617 276.6367 276.6367 31252.852 31252.852 4851.1558 4851.1558 Loop time of 25.6928 on 1 procs for 1000 steps with 2000 atoms Performance: 3.363 ns/day, 7.137 hours/ns, 38.921 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 | 25.158 | 25.158 | 25.158 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099547 | 0.099547 | 0.099547 | 0.0 | 0.39 Output | 0.00018348 | 0.00018348 | 0.00018348 | 0.0 | 0.00 Modify | 0.37353 | 0.37353 0.37965 | 0.0 | 1.47 Other | | 0.06141 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395880579848, Press = -1.18676460781233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17679.216 -17679.216 -17745.2 -17745.2 255.3645 255.3645 31303.737 31303.737 -4161.1882 -4161.1882 12000 -17684.008 -17684.008 -17747.805 -17747.805 246.90143 246.90143 31253.793 31253.793 1036.9906 1036.9906 Loop time of 26.1643 on 1 procs for 1000 steps with 2000 atoms Performance: 3.302 ns/day, 7.268 hours/ns, 38.220 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 | 25.617 | 25.617 | 25.617 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 0.39 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.38345 | 0.38345 | 0.38345 | 0.0 | 1.47 Other | | 0.06189 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.249802919763, Press = 2.40807186537129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17684.008 -17684.008 -17747.805 -17747.805 246.90143 246.90143 31253.793 31253.793 1036.9906 1036.9906 13000 -17678.77 -17678.77 -17745.171 -17745.171 256.97964 256.97964 31221.387 31221.387 6378.471 6378.471 Loop time of 25.1439 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.984 hours/ns, 39.771 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 | 24.62 | 24.62 | 24.62 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098489 | 0.098489 | 0.098489 | 0.0 | 0.39 Output | 0.00015911 | 0.00015911 | 0.00015911 | 0.0 | 0.00 Modify | 0.36458 | 0.36458 | 0.36458 | 0.0 | 1.45 Other | | 0.06072 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12160070854, Press = 6.46781926670914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17678.77 -17678.77 -17745.171 -17745.171 256.97964 256.97964 31221.387 31221.387 6378.471 6378.471 14000 -17681.903 -17681.903 -17746.125 -17746.125 248.54554 248.54554 31271.967 31271.967 -517.70529 -517.70529 Loop time of 25.1525 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.758 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 | 24.625 | 24.625 | 24.625 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098952 | 0.098952 | 0.098952 | 0.0 | 0.39 Output | 0.000188 | 0.000188 | 0.000188 | 0.0 | 0.00 Modify | 0.36706 | 0.36706 | 0.36706 | 0.0 | 1.46 Other | | 0.06144 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173334720688, Press = 6.19307982749158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17681.903 -17681.903 -17746.125 -17746.125 248.54554 248.54554 31271.967 31271.967 -517.70529 -517.70529 15000 -17679.648 -17679.648 -17745.61 -17745.61 255.28252 255.28252 31271.482 31271.482 -287.06517 -287.06517 Lo1 Loop time of 25.9031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.336 ns/day, 7.195 hours/ns, 38.605 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 | 25.367 | 25.367 | 25.367 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10023 | 0.10023 | 0.10023 | 0.0 | 0.39 Output | 0.00038126 | 0.00038126 | 0.00038126 | 0.0 | 0.00 Modify | 0.37444 | 0.37444 | 0.37444 | 0.0 | 1.45 Other | | 0.06118 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.724297862559, Press = -8.04339342123541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17670.005 -17670.005 -17741.63 -17741.63 277.19538 277.19538 31274.01 31274.01 1134.5281 1134.5281 16000 -17672.842 -17672.842 -17744.138 -17744.138 275.92228 275.92228 31277.139 31277.139 -293.80125 -293.80125 Loop time of 25.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 3.404 ns/day, 7.051 hours/ns, 39.396 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 | 24.853 | 24.853 | 24.853 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099809 | 0.099809 | 0.099809 | 0.0 | 0.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.36943 | 0.36943 | 0.36943 | 0.0 | 1.46 Other | | 0.06108 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731080965187, Press = -7.58501393509195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17672.842 -17672.842 -17744.138 -17744.138 275.92228 275.92228 31277.139 31277.139 -293.80125 -293.80125 17000 -17673.665 -17673.665 -17741.594 -17741.594 262.89154 262.89154 31292.464 31292.464 144.1246 144.1246 Loop time of 25.296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.416 ns/day, 7.027 hours/ns, 39.532 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 | 24.768 | 24.768 | 24.768 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098302 | 0.098302 | 0.098302 | 0.0 | 0.39 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.36773 | 0.36773 | 0.36773 | 0.0 | 1.45 Other | | 0.06208 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734813526084, Press = -5.18368968927195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17673.665 -17673.665 -17741.594 -17741.594 262.89154 262.89154 31292.464 31292.464 144.1246 144.1246 18000 -17669.919 -17669.919 -17741.962 -17741.962 278.81631 278.81631 31273.431 31273.431 2304.5818 2304.5818 Loop time of 26.1982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.298 ns/day, 7.277 hours/ns, 38.171 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 | 25.651 | 25.651 | 25.651 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.38347 | 0.38347 | 0.38347 | 0.0 | 1.46 Other | | 0.06185 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786271045704, Press = -4.81949032841807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17669.919 -17669.919 -17741.962 -17741.962 278.81631 278.81631 31273.431 31273.431 2304.5818 2304.5818 19000 -17667.806 -17667.806 -17739.574 -17739.574 277.7519 277.7519 31292.83 31292.83 -758.1547 -758.1547 Loop time of 25.5746 on 1 procs for 1000 steps with 2000 atoms Performance: 3.378 ns/day, 7.104 hours/ns, 39.101 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 | 25.041 | 25.041 | 25.041 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099408 | 0.099408 | 0.099408 | 0.0 | 0.39 Output | 0.00015799 | 0.00015799 | 0.00015799 | 0.0 | 0.00 Modify | 0.3723 | 0.3723 | 0.3723 | 0.0 | 1.46 Other | | 0.06136 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795661387646, Press = -5.25179981841226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17667.806 -17667.806 -17739.574 -17739.574 277.7519 277.7519 31292.83 31292.83 -758.1547 -758.1547 20000 -17671.209 -17671.209 -17742.383 -17742.383 275.45029 275.45029 31279.167 31279.167 595.29231 595.29231 Loop time of 25.8166 on 1 procs for 1000 steps with 2000 atoms Performance: 3.347 ns/day, 7.171 hours/ns, 38.735 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 | 25.278 | 25.278 | 25.278 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.39 Output | 0.00015563 | 0.00015563 | 0.00015563 | 0.0 | 0.00 Modify | 0.37629 | 0.37629 | 0.37629 | 0.0 | 1.46 Other | | 0.06191 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951057937938, Press = -2.08382760480403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17671.209 -17671.209 -17742.383 -17742.383 275.45029 275.45029 31279.167 31279.167 595.29231 595.29231 21000 -17670.502 -17670.502 -17742.313 -17742.313 277.91608 277.91608 31284.528 31284.528 -757.43001 -757.43001 Loop time of 25.2451 on 1 procs for 1000 steps with 2000 atoms Performance: 3.422 ns/day, 7.013 hours/ns, 39.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.717 | 24.717 | 24.717 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098195 | 0.098195 | 0.098195 | 0.0 | 0.39 Output | 0.00015624 | 0.00015624 | 0.00015624 | 0.0 | 0.00 Modify | 0.36853 | 0.36853 | 0.36853 | 0.0 | 1.46 Other | | 0.06088 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977710706839, Press = -3.46602025270329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17670.502 -17670.502 -17742.313 -17742.313 277.91608 277.91608 31284.528 31284.528 -757.43001 -757.43001 22000 -17673.357 -17673.357 -17743.405 -17743.405 271.09286 271.09286 31257.07 31257.07 2995.446 2995.446 Loop time of 25.342 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.039 hours/ns, 39.460 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 | 24.814 | 24.814 | 24.814 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098375 | 0.098375 | 0.098375 | 0.0 | 0.39 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.36849 | 0.36849 | 0.36849 | 0.0 | 1.45 Other | | 0.06109 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92312649115, Press = -1.17202579543368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17673.357 -17673.357 -17743.405 -17743.405 271.09286 271.09286 31257.07 31257.07 2995.446 2995.446 23000 -17669.043 -17669.043 -17739.597 -17739.597 273.05122 273.05122 31269.04 31269.04 2842.3277 2842.3277 Loop time of 25.1636 on 1 procs for 1000 steps with 2000 atoms Performance: 3.434 ns/day, 6.990 hours/ns, 39.740 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 | 24.642 | 24.642 | 24.642 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09699 | 0.09699 | 0.09699 | 0.0 | 0.39 Output | 0.00014711 | 0.00014711 | 0.00014711 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 1.44 Other | | 0.06138 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818488017177, Press = -2.06356229871522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17669.043 -17669.043 -17739.597 -17739.597 273.05122 273.05122 31269.04 31269.04 2842.3277 2842.3277 24000 -17674.268 -17674.268 -17742.391 -17742.391 263.64269 263.64269 31285.792 31285.792 42.144871 42.144871 Loop time of 25.2959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.416 ns/day, 7.027 hours/ns, 39.532 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 | 24.771 | 24.771 | 24.771 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09812 | 0.09812 | 0.09812 | 0.0 | 0.39 Output | 0.00015596 | 0.00015596 | 0.00015596 | 0.0 | 0.00 Modify | 0.36617 | 0.36617 | 0.36617 | 0.0 | 1.45 Other | | 0.06084 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739099045685, Press = -1.98177041001465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17674.268 -17674.268 -17742.391 -17742.391 263.64269 263.64269 31285.792 31285.792 42.144871 42.144871 25000 -17670.353 -17670.353 -17742.181 -17742.181 277.98217 277.98217 31291.1 31291.1 -941.53276 -941.53276 Loop time of 25.4116 on 1 procs for 1000 steps with 2000 atoms Performance: 3.400 ns/day, 7.059 hours/ns, 39.352 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 | 24.885 | 24.885 | 24.885 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098462 | 0.098462 | 0.098462 | 0.0 | 0.39 Output | 0.00020024 | 0.00020024 | 0.00020024 | 0.0 | 0.00 Modify | 0.36707 | 0.36707 | 0.36707 | 0.0 | 1.44 Other | | 0.06075 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.662346044725, Press = -3.28394277863086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17670.353 -17670.353 -17742.181 -17742.181 277.98217 277.98217 31291.1 31291.1 -941.53276 -941.53276 26000 -17670.425 -17670.425 -17740.076 -17740.076 269.55403 269.55403 31268.474 31268.474 2960.529 2960.529 Loop time of 25.4082 on 1 procs for 1000 steps with 2000 atoms Performance: 3.400 ns/day, 7.058 hours/ns, 39.357 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 | 24.882 | 24.882 | 24.882 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098133 | 0.098133 | 0.098133 | 0.0 | 0.39 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.36763 | 0.36763 | 0.36763 | 0.0 | 1.45 Other | | 0.0607 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.644689327482, Press = -2.12568066436768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17670.425 -17670.425 -17740.076 -17740.076 269.55403 269.55403 31268.474 31268.474 2960.529 2960.529 27000 -17674.304 -17674.304 -17742.832 -17742.832 265.21012 265.21012 31269.784 31269.784 1370.3616 1370.3616 Loop time of 26.2405 on 1 procs for 1000 steps with 2000 atoms Performance: 3.293 ns/day, 7.289 hours/ns, 38.109 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 | 25.699 | 25.699 | 25.699 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 0.38 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.37865 | 0.37865 | 0.37865 | 0.0 | 1.44 Other | | 0.06184 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.595564708453, Press = -3.37343666517519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17674.304 -17674.304 -17742.832 -17742.832 265.21012 265.21012 31269.784 31269.784 1370.3616 1370.3616 28000 -17672.103 -17672.103 -17741.967 -17741.967 270.37931 270.37931 31303.547 31303.547 -2624.4362 -2624.4362 Loop time of 25.4936 on 1 procs for 1000 steps with 2000 atoms Performance: 3.389 ns/day, 7.082 hours/ns, 39.226 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 | 24.965 | 24.965 | 24.965 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099173 | 0.099173 | 0.099173 | 0.0 | 0.39 Output | 0.00015485 | 0.00015485 | 0.00015485 | 0.0 | 0.00 Modify | 0.3684 | 0.3684 | 0.3684 | 0.0 | 1.45 Other | | 0.06112 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.597813489142, Press = -0.210223611847033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17672.103 -17672.103 -17741.967 -17741.967 270.37931 270.37931 31303.547 31303.547 -2624.4362 -2624.4362 29000 -17667.305 -17667.305 -17739.67 -17739.67 280.06211 280.06211 31282.948 31282.948 1396.1255 1396.1255 Loop time of 25.69 on 1 procs for 1000 steps with 2000 atoms Performance: 3.363 ns/day, 7.136 hours/ns, 38.926 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 | 25.157 | 25.157 | 25.157 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099016 | 0.099016 | 0.099016 | 0.0 | 0.39 Output | 0.00015597 | 0.00015597 | 0.00015597 | 0.0 | 0.00 Modify | 0.3722 | 0.3722 | 0.3722 | 0.0 | 1.45 Other | | 0.06201 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.707612590391, Press = -0.61470973310248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17667.305 -17667.305 -17739.67 -17739.67 280.06211 280.06211 31282.948 31282.948 1396.1255 1396.1255 30000 -17671.241 -17671.241 -17741.714 -17741.714 272.73594 272.73594 31303.744 31303.744 -2718.1586 -2718.1586 Loop time of 25.4938 on 1 procs for 1000 steps with 2000 atoms Performance: 3.389 ns/day, 7.082 hours/ns, 39.225 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 | 24.959 | 24.959 | 24.959 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099678 | 0.099678 | 0.099678 | 0.0 | 0.39 Output | 0.00015625 | 0.00015625 | 0.00015625 | 0.0 | 0.00 Modify | 0.37318 | 0.37318 | 0.37318 | 0.0 | 1.46 Other | | 0.06153 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793879728531, Press = 0.090444057649598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17671.241 -17671.241 -17741.714 -17741.714 272.73594 272.73594 31303.744 31303.744 -2718.1586 -2718.1586 31000 -17670.792 -17670.792 -17742.21 -17742.21 276.3962 276.3962 31296.227 31296.227 -865.12134 -865.12134 Loop time of 25.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.395 ns/day, 7.070 hours/ns, 39.292 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 | 24.92 | 24.92 | 24.92 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098221 | 0.098221 | 0.098221 | 0.0 | 0.39 Output | 0.00019973 | 0.00019973 | 0.00019973 | 0.0 | 0.00 Modify | 0.37105 | 0.37105 | 0.37105 | 0.0 | 1.46 Other | | 0.06137 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840331629378, Press = -2.00075572433653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17670.792 -17670.792 -17742.21 -17742.21 276.3962 276.3962 31296.227 31296.227 -865.12134 -865.12134 32000 -17667.111 -17667.111 -17741.298 -17741.298 287.10948 287.10948 31257.099 31257.099 4002.7317 4002.7317 Loop time of 25.6211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.117 hours/ns, 39.030 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 | 25.089 | 25.089 | 25.089 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099388 | 0.099388 | 0.099388 | 0.0 | 0.39 Output | 0.00015481 | 0.00015481 | 0.00015481 | 0.0 | 0.00 Modify | 0.37173 | 0.37173 | 0.37173 | 0.0 | 1.45 Other | | 0.06095 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933085417397, Press = 0.610426233263587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17667.111 -17667.111 -17741.298 -17741.298 287.10948 287.10948 31257.099 31257.099 4002.7317 4002.7317 33000 -17669.996 -17669.996 -17741.238 -17741.238 275.71662 275.71662 31282.811 31282.811 -316.18601 -316.18601 Loop time of 25.6916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.363 ns/day, 7.137 hours/ns, 38.923 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 | 25.156 | 25.156 | 25.156 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099229 | 0.099229 | 0.099229 | 0.0 | 0.39 Output | 0.00015656 | 0.00015656 | 0.00015656 | 0.0 | 0.00 Modify | 0.37427 | 0.37427 | 0.37427 | 0.0 | 1.46 Other | | 0.06167 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935256724451, Press = -0.154726993263521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17669.996 -17669.996 -17741.238 -17741.238 275.71662 275.71662 31282.811 31282.811 -316.18601 -316.18601 34000 -17672.616 -17672.616 -17741.052 -17741.052 264.85483 264.85483 31313.679 31313.679 -3393.9544 -3393.9544 Loop time of 25.9517 on 1 procs for 1000 steps with 2000 atoms Performance: 3.329 ns/day, 7.209 hours/ns, 38.533 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 | 25.41 | 25.41 | 25.41 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.39 Output | 0.00015682 | 0.00015682 | 0.00015682 | 0.0 | 0.00 Modify | 0.37887 | 0.37887 | 0.37887 | 0.0 | 1.46 Other | | 0.06201 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879136243659, Press = -0.629793412715183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17672.616 -17672.616 -17741.052 -17741.052 264.85483 264.85483 31313.679 31313.679 -3393.9544 -3393.9544 35000 -17668.95 -17668.95 -17740.746 -17740.746 277.86038 277.86038 31282.226 31282.226 1075.8883 1075.8883 Loop time of 25.625 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.024 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 | 25.091 | 25.091 | 25.091 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099906 | 0.099906 | 0.099906 | 0.0 | 0.39 Output | 0.00017751 | 0.00017751 | 0.00017751 | 0.0 | 0.00 Modify | 0.37226 | 0.37226 | 0.37226 | 0.0 | 1.45 Other | | 0.06163 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822070820729, Press = -1.88868388646354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17668.95 -17668.95 -17740.746 -17740.746 277.86038 277.86038 31282.226 31282.226 1075.8883 1075.8883 36000 -17672.68 -17672.68 -17740.625 -17740.625 262.95225 262.95225 31300.534 31300.534 -1420.262 -1420.262 Loop time of 25.6242 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.026 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 | 25.089 | 25.089 | 25.089 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099684 | 0.099684 | 0.099684 | 0.0 | 0.39 Output | 0.00015791 | 0.00015791 | 0.00015791 | 0.0 | 0.00 Modify | 0.37428 | 0.37428 | 0.37428 | 0.0 | 1.46 Other | | 0.06152 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830035325394, Press = -1.56691426017384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17672.68 -17672.68 -17740.625 -17740.625 262.95225 262.95225 31300.534 31300.534 -1420.262 -1420.262 37000 -17669.554 -17669.554 -17739.458 -17739.458 270.53583 270.53583 31301.675 31301.675 -1330.1177 -1330.1177 Loop time of 24.9952 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.943 hours/ns, 40.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.475 | 24.475 | 24.475 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09785 | 0.09785 | 0.09785 | 0.0 | 0.39 Output | 0.000152 | 0.000152 | 0.000152 | 0.0 | 0.00 Modify | 0.36154 | 0.36154 | 0.36154 | 0.0 | 1.45 Other | | 0.06096 | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.314716406046, Press = 1.31439483452344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17681.145 -17681.145 -17745.707 -17745.707 249.86301 249.86301 31228.511 31228.511 3911.9934 3911.9934 38000 -17680.223 -17680.223 -17745.142 -17745.142 251.24311 251.24311 31268.603 31268.603 367.51078 367.51078 Loop time of 25.0677 on 1 procs for 1000 steps with 2000 atoms Performance: 3.447 ns/day, 6.963 hours/ns, 39.892 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 | 24.543 | 24.543 | 24.543 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098555 | 0.098555 | 0.098555 | 0.0 | 0.39 Output | 0.00019834 | 0.00019834 | 0.00019834 | 0.0 | 0.00 Modify | 0.36509 | 0.36509 | 0.36509 | 0.0 | 1.46 Other | | 0.06095 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386878201605, Press = 0.434002004226328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17680.223 -17680.223 -17745.142 -17745.142 251.24311 251.24311 31268.603 31268.603 367.51078 367.51078 39000 -17678.222 -17678.222 -17744.88 -17744.88 257.97168 257.97168 31269.343 31269.343 391.37723 391.37723 Loop time of 26.0638 on 1 procs for 1000 steps with 2000 atoms Performance: 3.315 ns/day, 7.240 hours/ns, 38.367 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 | 25.519 | 25.519 | 25.519 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10118 | 0.10118 | 0.10118 | 0.0 | 0.39 Output | 0.0001589 | 0.0001589 | 0.0001589 | 0.0 | 0.00 Modify | 0.38189 | 0.38189 | 0.38189 | 0.0 | 1.47 Other | | 0.06161 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397317453895, Press = 2.93900870228395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17678.222 -17678.222 -17744.88 -17744.88 257.97168 257.97168 31269.343 31269.343 391.37723 391.37723 40000 -17680.937 -17680.937 -17747.763 -17747.763 258.62318 258.62318 31261.683 31261.683 -237.81938 -237.81938 Loop time of 25.1297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.438 ns/day, 6.980 hours/ns, 39.794 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 | 24.606 | 24.606 | 24.606 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097963 | 0.097963 | 0.097963 | 0.0 | 0.39 Output | 0.00014689 | 0.00014689 | 0.00014689 | 0.0 | 0.00 Modify | 0.36485 | 0.36485 | 0.36485 | 0.0 | 1.45 Other | | 0.06053 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.438729687118, Press = 0.0689124129646125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17680.937 -17680.937 -17747.763 -17747.763 258.62318 258.62318 31261.683 31261.683 -237.81938 -237.81938 41000 -17677.274 -17677.274 -17742.718 -17742.718 253.27457 253.27457 31269.938 31269.938 1696.1828 1696.1828 Loop time of 25.3351 on 1 procs for 1000 steps with 2000 atoms Performance: 3.410 ns/day, 7.038 hours/ns, 39.471 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 | 24.805 | 24.805 | 24.805 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098844 | 0.098844 | 0.098844 | 0.0 | 0.39 Output | 0.00019452 | 0.00019452 | 0.00019452 | 0.0 | 0.00 Modify | 0.3692 | 0.3692 | 0.3692 | 0.0 | 1.46 Other | | 0.06168 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.504052231736, Press = 1.31727973499276 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17677.274 -17677.274 -17742.718 -17742.718 253.27457 253.27457 31269.938 31269.938 1696.1828 1696.1828 42000 -17680.839 -17680.839 -17746.173 -17746.173 252.84828 252.84828 31266.591 31266.591 -867.74036 -867.74036 Loop time of 25.1746 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.723 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 | 24.648 | 24.648 | 24.648 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097766 | 0.097766 | 0.097766 | 0.0 | 0.39 Output | 0.00015164 | 0.00015164 | 0.00015164 | 0.0 | 0.00 Modify | 0.36698 | 0.36698 | 0.36698 | 0.0 | 1.46 Other | | 0.06187 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.498105917239, Press = 0.910375467688027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17680.839 -17680.839 -17746.173 -17746.173 252.84828 252.84828 31266.591 31266.591 -867.74036 -867.74036 43000 -17679.662 -17679.662 -17744.608 -17744.608 251.34822 251.34822 31243.705 31243.705 3025.2023 3025.2023 Loop time of 25.3274 on 1 procs for 1000 steps with 2000 atoms Performance: 3.411 ns/day, 7.035 hours/ns, 39.483 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 | 24.801 | 24.801 | 24.801 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098312 | 0.098312 | 0.098312 | 0.0 | 0.39 Output | 0.00015278 | 0.00015278 | 0.00015278 | 0.0 | 0.00 Modify | 0.36677 | 0.36677 | 0.36677 | 0.0 | 1.45 Other | | 0.0612 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456034972643, Press = 1.97042187356706 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17679.662 -17679.662 -17744.608 -17744.608 251.34822 251.34822 31243.705 31243.705 3025.2023 3025.2023 44000 -17678.289 -17678.289 -17744.767 -17744.767 257.27389 257.27389 31275.783 31275.783 -454.62807 -454.62807 Loop time of 25.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.398 ns/day, 7.063 hours/ns, 39.328 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 | 24.894 | 24.894 | 24.894 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 0.39 Output | 0.00015023 | 0.00015023 | 0.00015023 | 0.0 | 0.00 Modify | 0.37221 | 0.37221 | 0.37221 | 0.0 | 1.46 Other | | 0.06141 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417538763482, Press = 0.954948429670786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17678.289 -17678.289 -17744.767 -17744.767 257.27389 257.27389 31275.783 31275.783 -454.62807 -454.62807 45000 -17678.248 -17678.248 -17743.486 -17743.486 252.47968 252.47968 31263.755 31263.755 1097.3147 1097.3147 Loop time of 25.4539 on 1 procs for 1000 steps with 2000 atoms Performance: 3.394 ns/day, 7.071 hours/ns, 39.287 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 | 24.921 | 24.921 | 24.921 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099418 | 0.099418 | 0.099418 | 0.0 | 0.39 Output | 0.00015322 | 0.00015322 | 0.00015322 | 0.0 | 0.00 Modify | 0.37166 | 0.37166 | 0.37166 | 0.0 | 1.46 Other | | 0.06174 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433913192512, Press = 0.32096635955695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17678.248 -17678.248 -17743.486 -17743.486 252.47968 252.47968 31263.755 31263.755 1097.3147 1097.3147 46000 -17680.818 -17680.818 -17744.568 -17744.568 246.71895 246.71895 31279.762 31279.762 -856.59241 -856.59241 Loop time of 25.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.978 hours/ns, 39.810 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 | 24.59 | 24.59 | 24.59 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.40 Output | 0.00020325 | 0.00020325 | 0.00020325 | 0.0 | 0.00 Modify | 0.36774 | 0.36774 | 0.36774 | 0.0 | 1.46 Other | | 0.06092 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477140429543, Press = 2.63457432913348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17680.818 -17680.818 -17744.568 -17744.568 246.71895 246.71895 31279.762 31279.762 -856.59241 -856.59241 47000 -17680.572 -17680.572 -17745.518 -17745.518 251.3502 251.3502 31252.7 31252.7 1961.2498 1961.2498 Loop time of 25.1337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.438 ns/day, 6.982 hours/ns, 39.787 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 | 24.609 | 24.609 | 24.609 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09822 | 0.09822 | 0.09822 | 0.0 | 0.39 Output | 0.00015153 | 0.00015153 | 0.00015153 | 0.0 | 0.00 Modify | 0.36543 | 0.36543 | 0.36543 | 0.0 | 1.45 Other | | 0.06078 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.487388957763, Press = 0.383649255161985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17680.572 -17680.572 -17745.518 -17745.518 251.3502 251.3502 31252.7 31252.7 1961.2498 1961.2498 48000 -17675.999 -17675.999 -17742.483 -17742.483 257.30065 257.30065 31264.446 31264.446 2317.3385 2317.3385 Loop time of 25.885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.632 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 | 25.338 | 25.338 | 25.338 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 0.39 Output | 0.00019796 | 0.00019796 | 0.00019796 | 0.0 | 0.00 Modify | 0.38314 | 0.38314 | 0.38314 | 0.0 | 1.48 Other | | 0.06208 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.506301700486, Press = 1.61959570908767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17675.999 -17675.999 -17742.483 -17742.483 257.30065 257.30065 31264.446 31264.446 2317.3385 2317.3385 49000 -17681.15 -17681.15 -17745.507 -17745.507 249.06969 249.06969 31282.2 31282.2 -1861.6131 -1861.6131 Loop time of 25.0987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.442 ns/day, 6.972 hours/ns, 39.843 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 | 24.573 | 24.573 | 24.573 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098354 | 0.098354 | 0.098354 | 0.0 | 0.39 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.36574 | 0.36574 | 0.36574 | 0.0 | 1.46 Other | | 0.06175 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.527094218263, Press = 0.0977159388612455 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17681.15 -17681.15 -17745.507 -17745.507 249.06969 249.06969 31282.2 31282.2 -1861.6131 -1861.6131 50000 -17677.804 -17677.804 -17744.012 -17744.012 256.23516 256.23516 31269.074 31269.074 958.16902 958.16902 Loop time of 24.9436 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.422 | 24.422 | 24.422 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097968 | 0.097968 | 0.097968 | 0.0 | 0.39 Output | 0.00015257 | 0.00015257 | 0.00015257 | 0.0 | 0.00 Modify | 0.36236 | 0.36236 | 0.36236 | 0.0 | 1.45 Other | | 0.06153 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.595502479519, Press = 1.02192114921186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17677.804 -17677.804 -17744.012 -17744.012 256.23516 256.23516 31269.074 31269.074 958.16902 958.16902 51000 -17680.254 -17680.254 -17744.568 -17744.568 248.90338 248.90338 31287.345 31287.345 -1674.7936 -1674.7936 Loop time of 24.9589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.462 ns/day, 6.933 hours/ns, 40.066 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 | 24.436 | 24.436 | 24.436 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098175 | 0.098175 | 0.098175 | 0.0 | 0.39 Output | 0.00015299 | 0.00015299 | 0.00015299 | 0.0 | 0.00 Modify | 0.36296 | 0.36296 | 0.36296 | 0.0 | 1.45 Other | | 0.06161 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.580680603141, Press = 1.47053810058663 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17680.254 -17680.254 -17744.568 -17744.568 248.90338 248.90338 31287.345 31287.345 -1674.7936 -1674.7936 52000 -17682.203 -17682.203 -17747.433 -17747.433 252.44611 252.44611 31266.762 31266.762 -286.9355 -286.9355 Loop time of 24.9972 on 1 procs for 1000 steps with 2000 atoms Performance: 3.456 ns/day, 6.944 hours/ns, 40.004 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 | 24.474 | 24.474 | 24.474 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098658 | 0.098658 | 0.098658 | 0.0 | 0.39 Output | 0.0001611 | 0.0001611 | 0.0001611 | 0.0 | 0.00 Modify | 0.36337 | 0.36337 | 0.36337 | 0.0 | 1.45 Other | | 0.06076 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.590655001534, Press = -0.279461516232754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17682.203 -17682.203 -17747.433 -17747.433 252.44611 252.44611 31266.762 31266.762 -286.9355 -286.9355 53000 -17679.175 -17679.175 -17744.517 -17744.517 252.87774 252.87774 31251.455 31251.455 2067.6107 2067.6107 Loop time of 25.651 on 1 procs for 1000 steps with 2000 atoms Performance: 3.368 ns/day, 7.125 hours/ns, 38.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.111 | 25.111 | 25.111 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.39 Output | 0.00015581 | 0.00015581 | 0.00015581 | 0.0 | 0.00 Modify | 0.37747 | 0.37747 | 0.37747 | 0.0 | 1.47 Other | | 0.06196 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.55829967106, Press = 1.67224281195282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17679.175 -17679.175 -17744.517 -17744.517 252.87774 252.87774 31251.455 31251.455 2067.6107 2067.6107 54000 -17680.95 -17680.95 -17747.11 -17747.11 256.04663 256.04663 31276.456 31276.456 -1963.9878 -1963.9878 Loop time of 24.9311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.111 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 | 24.411 | 24.411 | 24.411 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098369 | 0.098369 | 0.098369 | 0.0 | 0.39 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.36102 | 0.36102 | 0.36102 | 0.0 | 1.45 Other | | 0.0608 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.498395997781, Press = 1.31235773261012 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17680.95 -17680.95 -17747.11 -17747.11 256.04663 256.04663 31276.456 31276.456 -1963.9878 -1963.9878 55000 -17681.735 -17681.735 -17746.875 -17746.875 252.09602 252.09602 31258.571 31258.571 841.6512 841.6512 Loop time of 25.2147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.427 ns/day, 7.004 hours/ns, 39.659 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 | 24.686 | 24.686 | 24.686 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098408 | 0.098408 | 0.098408 | 0.0 | 0.39 Output | 0.00015388 | 0.00015388 | 0.00015388 | 0.0 | 0.00 Modify | 0.36911 | 0.36911 | 0.36911 | 0.0 | 1.46 Other | | 0.06116 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481508802788, Press = 1.88859970550028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17681.735 -17681.735 -17746.875 -17746.875 252.09602 252.09602 31258.571 31258.571 841.6512 841.6512 56000 -17682.563 -17682.563 -17747.363 -17747.363 250.78365 250.78365 31266.221 31266.221 -327.2002 -327.2002 Loop time of 25.1219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.439 ns/day, 6.978 hours/ns, 39.806 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 | 24.597 | 24.597 | 24.597 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098411 | 0.098411 | 0.098411 | 0.0 | 0.39 Output | 0.00015382 | 0.00015382 | 0.00015382 | 0.0 | 0.00 Modify | 0.36467 | 0.36467 | 0.36467 | 0.0 | 1.45 Other | | 0.06138 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.474624312214, Press = 0.736881029257559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17682.563 -17682.563 -17747.363 -17747.363 250.78365 250.78365 31266.221 31266.221 -327.2002 -327.2002 57000 -17679.563 -17679.563 -17744.866 -17744.866 252.72862 252.72862 31283.271 31283.271 -1905.8481 -1905.8481 Loop time of 25.1414 on 1 procs for 1000 steps with 2000 atoms Performance: 3.437 ns/day, 6.984 hours/ns, 39.775 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 | 24.616 | 24.616 | 24.616 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097994 | 0.097994 | 0.097994 | 0.0 | 0.39 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.36594 | 0.36594 | 0.36594 | 0.0 | 1.46 Other | | 0.06084 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421360427773, Press = 0.187321536598205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17679.563 -17679.563 -17744.866 -17744.866 252.72862 252.72862 31283.271 31283.271 -1905.8481 -1905.8481 58000 -17681.167 -17681.167 -17745.35 -17745.35 248.39374 248.39374 31274.031 31274.031 -324.6882 -324.6882 Loop time of 25.1513 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.986 hours/ns, 39.759 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 | 24.625 | 24.625 | 24.625 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098725 | 0.098725 | 0.098725 | 0.0 | 0.39 Output | 0.00019869 | 0.00019869 | 0.00019869 | 0.0 | 0.00 Modify | 0.365 | 0.365 | 0.365 | 0.0 | 1.45 Other | | 0.06185 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422365591481, Press = 0.539321241459152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17681.167 -17681.167 -17745.35 -17745.35 248.39374 248.39374 31274.031 31274.031 -324.6882 -324.6882 59000 -17681.351 -17681.351 -17744.843 -17744.843 245.71784 245.71784 31265.384 31265.384 979.48933 979.48933 Loop time of 25.6348 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.121 hours/ns, 39.009 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 | 25.097 | 25.097 | 25.097 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099742 | 0.099742 | 0.099742 | 0.0 | 0.39 Output | 0.00020185 | 0.00020185 | 0.00020185 | 0.0 | 0.00 Modify | 0.37585 | 0.37585 | 0.37585 | 0.0 | 1.47 Other | | 0.06171 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.4623219268, Press = 0.773170797080741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17681.351 -17681.351 -17744.843 -17744.843 245.71784 245.71784 31265.384 31265.384 979.48933 979.48933 60000 -17679.543 -17679.543 -17746.409 -17746.409 258.77683 258.77683 31278.749 31278.749 -841.99429 -841.99429 Loop time of 25.3714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.405 ns/day, 7.048 hours/ns, 39.415 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 | 24.837 | 24.837 | 24.837 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 0.39 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.37191 | 0.37191 | 0.37191 | 0.0 | 1.47 Other | | 0.0622 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465585222173, Press = 1.38807551173249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17679.543 -17679.543 -17746.409 -17746.409 258.77683 258.77683 31278.749 31278.749 -841.99429 -841.99429 61000 -17681.051 -17681.051 -17744.594 -17744.594 245.91809 245.91809 31282.394 31282.394 -1716.6498 -1716.6498 Loop time of 25.1513 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.986 hours/ns, 39.759 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 | 24.623 | 24.623 | 24.623 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097986 | 0.097986 | 0.097986 | 0.0 | 0.39 Output | 0.00015339 | 0.00015339 | 0.00015339 | 0.0 | 0.00 Modify | 0.3686 | 0.3686 | 0.3686 | 0.0 | 1.47 Other | | 0.06143 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411461017503, Press = -0.212268019319676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17681.051 -17681.051 -17744.594 -17744.594 245.91809 245.91809 31282.394 31282.394 -1716.6498 -1716.6498 62000 -17681.824 -17681.824 -17746.399 -17746.399 249.91164 249.91164 31263.015 31263.015 779.48306 779.48306 Loop time of 24.9913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.942 hours/ns, 40.014 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 | 24.47 | 24.47 | 24.47 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097028 | 0.097028 | 0.097028 | 0.0 | 0.39 Output | 0.00015552 | 0.00015552 | 0.00015552 | 0.0 | 0.00 Modify | 0.36274 | 0.36274 | 0.36274 | 0.0 | 1.45 Other | | 0.0611 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394262469613, Press = 1.50374331456096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17681.824 -17681.824 -17746.399 -17746.399 249.91164 249.91164 31263.015 31263.015 779.48306 779.48306 63000 -17683.063 -17683.063 -17746.036 -17746.036 243.71245 243.71245 31267.999 31267.999 -200.71782 -200.71782 Loop time of 25.0157 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.975 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 | 24.49 | 24.49 | 24.49 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098908 | 0.098908 | 0.098908 | 0.0 | 0.40 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.36557 | 0.36557 | 0.36557 | 0.0 | 1.46 Other | | 0.06138 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Hi 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.614991656718, Press = -0.378872203613277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17654.079 -17654.079 -17735.008 -17735.008 313.20358 313.20358 31300.788 31300.788 1789.9187 1789.9187 64000 -17650.903 -17650.903 -17732.515 -17732.515 315.84718 315.84718 31319.768 31319.768 25.408585 25.408585 Loop time of 24.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 3.475 ns/day, 6.906 hours/ns, 40.225 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 | 24.341 | 24.341 | 24.341 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096371 | 0.096371 | 0.096371 | 0.0 | 0.39 Output | 0.00015421 | 0.00015421 | 0.00015421 | 0.0 | 0.00 Modify | 0.36057 | 0.36057 | 0.36057 | 0.0 | 1.45 Other | | 0.06158 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.615485177032, Press = 0.906121642625722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17650.903 -17650.903 -17732.515 -17732.515 315.84718 315.84718 31319.768 31319.768 25.408585 25.408585 65000 -17650.161 -17650.161 -17731.081 -17731.081 313.16948 313.16948 31319.732 31319.732 576.56445 576.56445 Loop time of 25.3251 on 1 procs for 1000 steps with 2000 atoms Performance: 3.412 ns/day, 7.035 hours/ns, 39.486 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 | 24.798 | 24.798 | 24.798 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098442 | 0.098442 | 0.098442 | 0.0 | 0.39 Output | 0.00016051 | 0.00016051 | 0.00016051 | 0.0 | 0.00 Modify | 0.36712 | 0.36712 | 0.36712 | 0.0 | 1.45 Other | | 0.06161 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.627727871335, Press = 0.143260397034141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17650.161 -17650.161 -17731.081 -17731.081 313.16948 313.16948 31319.732 31319.732 576.56445 576.56445 66000 -17652.534 -17652.534 -17732.903 -17732.903 311.03719 311.03719 31326.336 31326.336 -1572.4554 -1572.4554 Loop time of 25.1893 on 1 procs for 1000 steps with 2000 atoms Performance: 3.430 ns/day, 6.997 hours/ns, 39.699 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 | 24.663 | 24.663 | 24.663 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097144 | 0.097144 | 0.097144 | 0.0 | 0.39 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.36639 | 0.36639 | 0.36639 | 0.0 | 1.45 Other | | 0.06223 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.67931709882, Press = -1.05259874822717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17652.534 -17652.534 -17732.903 -17732.903 311.03719 311.03719 31326.336 31326.336 -1572.4554 -1572.4554 67000 -17651.988 -17651.988 -17734.209 -17734.209 318.20459 318.20459 31308.08 31308.08 -293.11401 -293.11401 Loop time of 25.3584 on 1 procs for 1000 steps with 2000 atoms Performance: 3.407 ns/day, 7.044 hours/ns, 39.435 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 | 24.831 | 24.831 | 24.831 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097487 | 0.097487 | 0.097487 | 0.0 | 0.38 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.36758 | 0.36758 | 0.36758 | 0.0 | 1.45 Other | | 0.06218 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.669167605921, Press = -0.817641449956559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17651.988 -17651.988 -17734.209 -17734.209 318.20459 318.20459 31308.08 31308.08 -293.11401 -293.11401 68000 -17652.15 -17652.15 -17732.623 -17732.623 311.43755 311.43755 31276.549 31276.549 5031.9876 5031.9876 Loop time of 26.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.305 ns/day, 7.262 hours/ns, 38.253 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 | 25.598 | 25.598 | 25.598 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.38 Output | 0.00015629 | 0.00015629 | 0.00015629 | 0.0 | 0.00 Modify | 0.3805 | 0.3805 | 0.3805 | 0.0 | 1.46 Other | | 0.06223 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.603415967875, Press = 0.0650313707427668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17652.15 -17652.15 -17732.623 -17732.623 311.43755 311.43755 31276.549 31276.549 5031.9876 5031.9876 69000 -17653.398 -17653.398 -17733.234 -17733.234 308.97223 308.97223 31308.046 31308.046 395.62014 395.62014 Loop time of 25.2665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.420 ns/day, 7.018 hours/ns, 39.578 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 | 24.74 | 24.74 | 24.74 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09752 | 0.09752 | 0.09752 | 0.0 | 0.39 Output | 0.00019914 | 0.00019914 | 0.00019914 | 0.0 | 0.00 Modify | 0.36664 | 0.36664 | 0.36664 | 0.0 | 1.45 Other | | 0.0617 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.596651601138, Press = 0.683407139372634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17653.398 -17653.398 -17733.234 -17733.234 308.97223 308.97223 31308.046 31308.046 395.62014 395.62014 70000 -17647.445 -17647.445 -17731.166 -17731.166 324.01082 324.01082 31305.357 31305.357 1756.9311 1756.9311 Loop time of 25.0561 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.910 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 | 24.534 | 24.534 | 24.534 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096557 | 0.096557 | 0.096557 | 0.0 | 0.39 Output | 0.00015491 | 0.00015491 | 0.00015491 | 0.0 | 0.00 Modify | 0.36349 | 0.36349 | 0.36349 | 0.0 | 1.45 Other | | 0.06188 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.621020457316, Press = -1.25843756984233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17647.445 -17647.445 -17731.166 -17731.166 324.01082 324.01082 31305.357 31305.357 1756.9311 1756.9311 71000 -17651.185 -17651.185 -17733.587 -17733.587 318.90207 318.90207 31312.513 31312.513 -149.39072 -149.39072 Loop time of 25.1278 on 1 procs for 1000 steps with 2000 atoms Performance: 3.438 ns/day, 6.980 hours/ns, 39.797 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 | 24.604 | 24.604 | 24.604 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097296 | 0.097296 | 0.097296 | 0.0 | 0.39 Output | 0.00015434 | 0.00015434 | 0.00015434 | 0.0 | 0.00 Modify | 0.36469 | 0.36469 | 0.36469 | 0.0 | 1.45 Other | | 0.062 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.630654694709, Press = -0.721130705492825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17651.185 -17651.185 -17733.587 -17733.587 318.90207 318.90207 31312.513 31312.513 -149.39072 -149.39072 72000 -17654.447 -17654.447 -17731.874 -17731.874 299.65241 299.65241 31288.588 31288.588 4148.8125 4148.8125 Loop time of 25.0548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.912 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 | 24.531 | 24.531 | 24.531 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097653 | 0.097653 | 0.097653 | 0.0 | 0.39 Output | 0.00015288 | 0.00015288 | 0.00015288 | 0.0 | 0.00 Modify | 0.36338 | 0.36338 | 0.36338 | 0.0 | 1.45 Other | | 0.06225 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.663533050738, Press = -0.436585878127658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17654.447 -17654.447 -17731.874 -17731.874 299.65241 299.65241 31288.588 31288.588 4148.8125 4148.8125 73000 -17651.019 -17651.019 -17730.747 -17730.747 308.55518 308.55518 31311.931 31311.931 1242.4253 1242.4253 Loop time of 25.5558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.130 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 | 25.023 | 25.023 | 25.023 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099243 | 0.099243 | 0.099243 | 0.0 | 0.39 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.37111 | 0.37111 | 0.37111 | 0.0 | 1.45 Other | | 0.06216 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.654746379295, Press = 0.484485979951062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17651.019 -17651.019 -17730.747 -17730.747 308.55518 308.55518 31311.931 31311.931 1242.4253 1242.4253 74000 -17651.219 -17651.219 -17730.58 -17730.58 307.13492 307.13492 31338.27 31338.27 -2236.4509 -2236.4509 Loop time of 25.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.379 ns/day, 7.103 hours/ns, 39.110 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 | 25.034 | 25.034 | 25.034 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098553 | 0.098553 | 0.098553 | 0.0 | 0.39 Output | 0.00015652 | 0.00015652 | 0.00015652 | 0.0 | 0.00 Modify | 0.37423 | 0.37423 | 0.37423 | 0.0 | 1.46 Other | | 0.062 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.646328517441, Press = -1.05798586873507 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17651.219 -17651.219 -17730.58 -17730.58 307.13492 307.13492 31338.27 31338.27 -2236.4509 -2236.4509 75000 -17652.059 -17652.059 -17732.616 -17732.616 311.76255 311.76255 31337.332 31337.332 -2871.2855 -2871.2855 Loop time of 25.0316 on 1 procs for 1000 steps with 2000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.950 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 | 24.506 | 24.506 | 24.506 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098885 | 0.098885 | 0.098885 | 0.0 | 0.40 Output | 0.00019819 | 0.00019819 | 0.00019819 | 0.0 | 0.00 Modify | 0.36538 | 0.36538 | 0.36538 | 0.0 | 1.46 Other | | 0.06148 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.652451432973, Press = 0.0627531803723521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17652.059 -17652.059 -17732.616 -17732.616 311.76255 311.76255 31337.332 31337.332 -2871.2855 -2871.2855 76000 -17651.72 -17651.72 -17732.832 -17732.832 313.90902 313.90902 31314.318 31314.318 208.85206 208.85206 Loop time of 25.4209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.399 ns/day, 7.061 hours/ns, 39.338 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 | 24.891 | 24.891 | 24.891 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098561 | 0.098561 | 0.098561 | 0.0 | 0.39 Output | 0.00015699 | 0.00015699 | 0.00015699 | 0.0 | 0.00 Modify | 0.36854 | 0.36854 | 0.36854 | 0.0 | 1.45 Other | | 0.06237 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.643594044914, Press = 0.124266954744909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17651.72 -17651.72 -17732.832 -17732.832 313.90902 313.90902 31314.318 31314.318 208.85206 208.85206 77000 -17656.992 -17656.992 -17734.437 -17734.437 299.72084 299.72084 31275.091 31275.091 4360.6751 4360.6751 Loop time of 24.8829 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.188 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 | 24.362 | 24.362 | 24.362 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097294 | 0.097294 | 0.097294 | 0.0 | 0.39 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.36183 | 0.36183 | 0.36183 | 0.0 | 1.45 Other | | 0.06186 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.613958276988, Press = 0.899393654174681 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17656.992 -17656.992 -17734.437 -17734.437 299.72084 299.72084 31275.091 31275.091 4360.6751 4360.6751 78000 -17651.702 -17651.702 -17731.232 -17731.232 307.78937 307.78937 31316.856 31316.856 593.07405 593.07405 Loop time of 25.0599 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.961 hours/ns, 39.904 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 | 24.537 | 24.537 | 24.537 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097302 | 0.097302 | 0.097302 | 0.0 | 0.39 Output | 0.00015936 | 0.00015936 | 0.00015936 | 0.0 | 0.00 Modify | 0.36345 | 0.36345 | 0.36345 | 0.0 | 1.45 Other | | 0.06219 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575614041659, Press = 0.180430011577637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17651.702 -17651.702 -17731.232 -17731.232 307.78937 307.78937 31316.856 31316.856 593.07405 593.07405 79000 -17653.026 -17653.026 -17734.592 -17734.592 315.66963 315.66963 31302.689 31302.689 1352.4983 1352.4983 Loop time of 24.9529 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.931 hours/ns, 40.076 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 | 24.432 | 24.432 | 24.432 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097421 | 0.097421 | 0.097421 | 0.0 | 0.39 Output | 0.00015314 | 0.00015314 | 0.00015314 | 0.0 | 0.00 Modify | 0.3608 | 0.3608 | 0.3608 | 0.0 | 1.45 Other | | 0.06225 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224012.0 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 112.00600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.547293120771, Press = 0.192701890663932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17653.026 -17653.026 -17734.592 -17734.592 315.66963 315.66963 31302.689 31302.689 1352.4983 1352.4983 80000 -17650.697 -17650.697 -17732.749 -17732.749 317.5491 317.5491 31318.561 31318.561 292.38545 292.38545 Loop time of 24.9921 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.942 hours/ns, 40.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.471 | 24.471 | 24.471 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097236 | 0.097236 | 0.097236 | 0.0 | 0.39 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.36174 | 0.36174 | 0.36174 | 0.0 | 1.45 Other | | 0.06174 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.561757199263, Press = 0.421950326595775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17650.697 -17650.697 -17732.749 -17732.749 317.5491 317.5491 31318.561 31318.561 292.38545 292.38545 81000 -17652.019 -17652.019 -17734.208 -17734.208 318.0811 318.0811 31287.644 31287.644 2947.9399 2947.9399 Loop time of 25.3874 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.052 hours/ns, 39.390 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 | 24.858 | 24.858 | 24.858 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098009 | 0.098009 | 0.098009 | 0.0 | 0.39 Output | 0.00019301 | 0.00019301 | 0.00019301 | 0.0 | 0.00 Modify | 0.36856 | 0.36856 | 0.36856 | 0.0 | 1.45 Other | | 0.06222 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.563430395876, Press = 0.248888269467248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17652.019 -17652.019 -17734.208 -17734.208 318.0811 318.0811 31287.644 31287.644 2947.9399 2947.9399 82000 -17652.07 -17652.07 -17733.829 -17733.829 316.41826 316.41826 31319.907 31319.907 -832.86138 -832.86138 Loop time of 25.4286 on 1 procs for 1000 steps with 2000 atoms Performance: 3.398 ns/day, 7.063 hours/ns, 39.326 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 | 24.904 | 24.904 | 24.904 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097609 | 0.097609 | 0.097609 | 0.0 | 0.38 Output | 0.00015197 | 0.00015197 | 0.00015197 | 0.0 | 0.00 Modify | 0.3655 | 0.3655 | 0.3655 | 0.0 | 1.44 Other | | 0.06118 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.594986363152, Press = 0.398644665803698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17652.07 -17652.07 -17733.829 -17733.829 316.41826 316.41826 31319.907 31319.907 -832.86138 -832.86138 83000 -17650.099 -17650.099 -17730.655 -17730.655 311.76035 311.76035 31339.513 31339.513 -2036.2482 -2036.2482 Loop time of 25.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.976 hours/ns, 39.817 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 | 24.588 | 24.588 | 24.588 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098081 | 0.098081 | 0.098081 | 0.0 | 0.39 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.36597 | 0.36597 | 0.36597 | 0.0 | 1.46 Other | | 0.06223 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.585866420062, Press = -0.406918723391275 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17650.099 -17650.099 -17730.655 -17730.655 311.76035 311.76035 31339.513 31339.513 -2036.2482 -2036.2482 84000 -17652.551 -17652.551 -17730.534 -17730.534 301.80316 301.80316 31352.785 31352.785 -4068.829 -4068.829 Loop time of 25.2696 on 1 procs for 1000 steps with 2000 atoms Performance: 3.419 ns/day, 7.019 hours/ns, 39.573 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 | 24.744 | 24.744 | 24.744 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097959 | 0.097959 | 0.097959 | 0.0 | 0.39 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.36577 | 0.36577 | 0.36577 | 0.0 | 1.45 Other | | 0.06191 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575093906539, Press = -0.146466385297153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17652.551 -17652.551 -17730.534 -17730.534 301.80316 301.80316 31352.785 31352.785 -4068.829 -4068.829 85000 -17653.454 -17653.454 -17733.507 -17733.507 309.81371 309.81371 31326.761 31326.761 -1376.2881 -1376.2881 Loop time of 25.1686 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.732 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 | 24.645 | 24.645 | 24.645 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098223 | 0.098223 | 0.098223 | 0.0 | 0.39 Output | 0.00015295 | 0.00015295 | 0.00015295 | 0.0 | 0.00 Modify | 0.36351 | 0.36351 | 0.36351 | 0.0 | 1.44 Other | | 0.06179 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.590639166658, Press = 0.470730094345544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17653.454 -17653.454 -17733.507 -17733.507 309.81371 309.81371 31326.761 31326.761 -1376.2881 -1376.2881 86000 -17650.466 -17650.466 -17729.707 -17729.707 306.67109 306.67109 31362.098 31362.098 -3904.1723 -3904.1723 Loop time of 25.1562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.988 hours/ns, 39.752 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 | 24.632 | 24.632 | 24.632 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097823 | 0.097823 | 0.097823 | 0.0 | 0.39 Output | 0.00019624 | 0.00019624 | 0.00019624 | 0.0 | 0.00 Modify | 0.36432 | 0.36432 | 0.36432 | 0.0 | 1.45 Other | | 0.06182 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.607452545247, Press = -0.0711525936164427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17650.466 -17650.466 -17729.707 -17729.707 306.67109 306.67109 31362.098 31362.098 -3904.1723 -3904.1723 87000 -17653.359 -17653.359 -17732.991 -17732.991 308.18282 308.18282 31338.594 31338.594 -2657.8609 -2657.8609 Loop time of 25.0446 on 1 procs for 1000 steps with 2000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.929 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 | 24.523 | 24.523 | 24.523 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096936 | 0.096936 | 0.096936 | 0.0 | 0.39 Output | 0.00014907 | 0.00014907 | 0.00014907 | 0.0 | 0.00 Modify | 0.36291 | 0.36291 | 0.36291 | 0.0 | 1.45 Other | | 0.06207 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.594254529662, Press = -0.299097668423371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17653.359 -17653.359 -17732.991 -17732.991 308.18282 308.18282 31338.594 31338.594 -2657.8609 -2657.8609 88000 -17653.798 -17653.798 -17732.213 -17732.213 303.4756 303.4756 31333.281 31333.281 -1737.7761 -1737.7761 Loop time of 25.023 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.951 hours/ns, 39.963 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 | 24.498 | 24.498 | 24.498 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09754 | 0.09754 | 0.09754 | 0.0 | 0.39 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.3642 | 0.3642 | 0.3642 | 0.0 | 1.46 Other | | 0.06309 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568587811435, Press = 0.408562459777241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17653.798 -17653.798 -17732.213 -17732.213 303.4756 303.4756 31333.281 31333.281 -1737.7761 -1737.7761 89000 -17651.351 -17651.351 -17730.673 -17730.673 306.98287 306.98287 31361.042 31361.042 -4382.4863 -4382.4863 Loop time of 25.0934 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.970 hours/ns, 39.851 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 | 24.569 | 24.569 | 24.569 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096747 | 0.096747 | 0.096747 | 0.0 | 0.39 Output | 0.00015455 | 0.00015455 | 0.00015455 | 0.0 | 0.00 Modify | 0.36584 | 0.36584 | 0.36584 | 0.0 | 1.46 Other | | 0.06199 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.559577590336, Press = -0.487763769099173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17651.351 -17651.351 -17730.673 -17730.673 306.98287 306.98287 31361.042 31361.042 -4382.4863 -4382.4863 90000 -17651.498 -17651.498 -17732.408 -17732.408 313.12763 313.12763 31307.542 31307.542 2045.3941 2045.3941 Loop time of 25.2695 on 1 procs for 1000 steps with 2000 atoms Performance: 3.419 ns/day, 7.019 hours/ns, 39.573 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 | 24.74 | 24.74 | 24.74 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097965 | 0.097965 | 0.097965 | 0.0 | 0.39 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.36952 | 0.36952 | 0.36952 | 0.0 | 1.46 Other | | 0.06211 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.5148397157, Press = 0.195454329825107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17651.498 -17651.498 -17732.408 -17732.408 313.12763 313.12763 31307.542 31307.542 2045.3941 2045.3941 91000 -17655.724 -17655.724 -17735.846 -17735.846 310.07775 310.07775 31281.345 31281.345 3488.6171 3488.6171 Loop time of 25.1479 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.986 hours/ns, 39.765 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 | 24.62 | 24.62 | 24.62 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097948 | 0.097948 | 0.097948 | 0.0 | 0.39 Output | 0.00016053 | 0.00016053 | 0.00016053 | 0.0 | 0.00 Modify | 0.36795 | 0.36795 | 0.36795 | 0.0 | 1.46 Other | | 0.06142 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.497668547397, Press = -0.222272161052612 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17655.724 -17655.724 -17735.846 -17735.846 310.07775 310.07775 31281.345 31281.345 3488.6171 3488.6171 92000 -17651.799 -17651.799 -17732.111 -17732.111 310.81232 310.81232 31298.746 31298.746 2984.4574 2984.4574 Loop time of 25.3203 on 1 procs for 1000 steps with 2000 atoms Performance: 3.412 ns/day, 7.033 hours/ns, 39.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097845 | 0.097845 | 0.097845 | 0.0 | 0.39 Output | 0.00015723 | 0.00015723 | 0.00015723 | 0.0 | 0.00 Modify | 0.36865 | 0.36865 | 0.36865 | 0.0 | 1.46 Other | | 0.06279 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485357953016, Press = 0.249242503977869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17651.799 -17651.799 -17732.111 -17732.111 310.81232 310.81232 31298.746 31298.746 2984.4574 2984.4574 93000 -17648.89 -17648.89 -17730.633 -17730.633 316.35366 316.35366 31343.675 31343.675 -2434.0885 -2434.0885 Loop time of 25.0643 on 1 procs for 1000 steps with 2000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.897 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 | 24.543 | 24.543 | 24.543 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096729 | 0.096729 | 0.096729 | 0.0 | 0.39 Output | 0.00019427 | 0.00019427 | 0.00019427 | 0.0 | 0.00 Modify | 0.36198 | 0.36198 | 0.36198 | 0.0 | 1.44 Other | | 0.06223 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49627262569, Press = -0.190960054231905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17648.89 -17648.89 -17730.633 -17730.633 316.35366 316.35366 31343.675 31343.675 -2434.0885 -2434.0885 94000 -17652.088 -17652.088 -17731.699 -17731.699 308.10426 308.10426 31298.872 31298.872 2944.4464 2944.4464 Loop time of 25.4873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.390 ns/day, 7.080 hours/ns, 39.235 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 | 24.954 | 24.954 | 24.954 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098697 | 0.098697 | 0.098697 | 0.0 | 0.39 Output | 0.00019887 | 0.00019887 | 0.00019887 | 0.0 | 0.00 Modify | 0.37152 | 0.37152 | 0.37152 | 0.0 | 1.46 Other | | 0.06241 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 112.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474425846374, Press = 0.0535699974370359 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17652.088 -17652.088 -17731.699 -17731.699 308.10426 308.10426 31298.872 31298.872 2944.4464 2944.4464 95000 -17655.309 -17655.309 -17735.072 -17735.072 308.68908 308.68908 31285.945 31285.945 3065.0619 3065.0619 Loop time of 24.8564 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.231 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 | 24.338 | 24.338 | 24.338 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096291 | 0.096291 | 0.096291 | 0.0 | 0.39 Output | 0.00015634 | 0.00015634 | 0.00015634 | 0.0 | 0.00 Modify | 0.3604 | 0.3604 | 0.3604 | 0.0 | 1.45 Other | | 0.06203 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.453636058794, Press = -0.123565766698911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17655.309 -17655.309 -17735.072 -17735.072 308.68908 308.68908 31285.945 31285.945 3065.0619 3065.0619 96000 -17651.511 -17651.511 -17734.383 -17734.383 320.72444 320.72444 31313.68 31313.68 -46.258137 -46.258137 Loop time of 25.0586 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.961 hours/ns, 39.906 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 | 24.538 | 24.538 | 24.538 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097014 | 0.097014 | 0.097014 | 0.0 | 0.39 Output | 0.00020152 | 0.00020152 | 0.00020152 | 0.0 | 0.00 Modify | 0.36211 | 0.36211 | 0.36211 | 0.0 | 1.45 Other | | 0.06134 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446613833096, Press = -0.105219393480396 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17651.511 -17651.511 -17734.383 -17734.383 320.72444 320.72444 31313.68 31313.68 -46.258137 -46.258137 97000 -17652.157 -17652.157 -17733.416 -17733.416 314.48103 314.48103 31314.768 31314.768 -24.284181 -24.284181 Loop time of 25.3503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.408 ns/day, 7.042 hours/ns, 39.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.82 | 24.82 | 24.82 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098264 | 0.098264 | 0.098264 | 0.0 | 0.39 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.36968 | 0.36968 | 0.36968 | 0.0 | 1.46 Other | | 0.06178 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418958186699, Press = 0.320057578497813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17652.157 -17652.157 -17733.416 -17733.416 314.48103 314.48103 31314.768 31314.768 -24.284181 -24.284181 98000 -17652.049 -17652.049 -17732.357 -17732.357 310.79945 310.79945 31343.54 31343.54 -3336.6039 -3336.6039 Loop time of 25.1259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.439 ns/day, 6.979 hours/ns, 39.800 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 | 24.602 | 24.602 | 24.602 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098228 | 0.098228 | 0.098228 | 0.0 | 0.39 Output | 0.00015648 | 0.00015648 | 0.00015648 | 0.0 | 0.00 Modify | 0.36394 | 0.36394 | 0.36394 | 0.0 | 1.45 Other | | 0.06177 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426965813402, Press = 0.572189931051585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17652.049 -17652.049 -17732.357 -17732.357 310.79945 310.79945 31343.54 31343.54 -3336.6039 -3336.6039 99000 -17652.167 -17652.167 -17733.567 -17733.567 315.02972 315.02972 31302.03 31302.03 999.88299 999.88299 Loop time of 25.4877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.390 ns/day, 7.080 hours/ns, 39.235 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 | 24.956 | 24.956 | 24.956 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098685 | 0.098685 | 0.098685 | 0.0 | 0.39 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.37017 | 0.37017 | 0.37017 | 0.0 | 1.45 Other | | 0.06252 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419951867637, Press = -0.429054492472809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17652.167 -17652.167 -17733.567 -17733.567 315.02972 315.02972 31302.03 31302.03 999.88299 999.88299 100000 -17652.663 -17652.663 -17733.779 -17733.779 313.92456 313.92456 31312.245 31312.245 238.59306 238.59306 Loop time of 25.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 3.413 ns/day, 7.033 hours/ns, 39.497 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 | 24.791 | 24.791 | 24.791 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097987 | 0.097987 | 0.097987 | 0.0 | 0.39 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.36727 | 0.36727 | 0.36727 | 0.0 | 1.45 Other | | 0.06211 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435263682765, Press = 0.34712604914981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17652.663 -17652.663 -17733.779 -17733.779 313.92456 313.92456 31312.245 31312.245 238.59306 238.59306 101000 -17654.542 -17654.542 -17734.27 -17734.27 308.55858 308.55858 31322.609 31322.609 -1356.2168 -1356.2168 Loop time of 25.0111 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.982 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 | 24.488 | 24.488 | 24.488 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097265 | 0.097265 | 0.097265 | 0.0 | 0.39 Output | 0.00019199 | 0.00019199 | 0.00019199 | 0.0 | 0.00 Modify | 0.3643 | 0.3643 | 0.3643 | 0.0 | 1.46 Other | | 0.06171 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 112.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432694996379, Press = -0.119405111690151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17654.542 -17654.542 -17734.27 -17734.27 308.55858 308.55858 31322.609 31322.609 -1356.2168 -1356.2168 102000 -17651.055 -17651.055 -17733.899 -17733.899 320.61288 320.61288 31326.483 31326.483 -1427.9731 -1427.9731 Loop time of 25.2347 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.010 hours/ns, 39.628 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 | 24.707 | 24.707 | 24.707 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097738 | 0.097738 | 0.097738 | 0.0 | 0.39 Output | 0.0001945 | 0.0001945 | 0.0001945 | 0.0 | 0.00 Modify | 0.36716 | 0.36716 | 0.36716 | 0.0 | 1.45 Other | | 0.06223 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403952542956, Press = 0.00187587832805005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17651.055 -17651.055 -17733.899 -17733.899 320.61288 320.61288 31326.483 31326.483 -1427.9731 -1427.9731 103000 -17654.418 -17654.418 -17732.791 -17732.791 303.3123 303.3123 31276.25 31276.25 5234.4684 5234.4684 Loop time of 24.8275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.897 hours/ns, 40.278 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 | 24.309 | 24.309 | 24.309 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095538 | 0.095538 | 0.095538 | 0.0 | 0.38 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.36039 | 0.36039 | 0.36039 | 0.0 | 1.45 Other | | 0.06244 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387877838359, Press = -0.520260350461479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17654.418 -17654.418 -17732.791 -17732.791 303.3123 303.3123 31276.25 31276.25 5234.4684 5234.4684 104000 -17653.429 -17653.429 -17734.582 -17734.582 314.07007 314.07007 31340.909 31340.909 -4094.4774 -4094.4774 Loop time of 24.9562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.462 ns/day, 6.932 hours/ns, 40.070 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 | 24.433 | 24.433 | 24.433 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096638 | 0.096638 | 0.096638 | 0.0 | 0.39 Output | 0.00015905 | 0.00015905 | 0.00015905 | 0.0 | 0.00 Modify | 0.36312 | 0.36312 | 0.36312 | 0.0 | 1.46 Other | | 0.06361 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377041497275, Press = 0.468123668122448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17653.429 -17653.429 -17734.582 -17734.582 314.07007 314.07007 31340.909 31340.909 -4094.4774 -4094.4774 105000 -17655.058 -17655.058 -17733.222 -17733.222 302.50343 302.50343 31296.354 31296.354 2273.5438 2273.5438 Loop time of 25.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.446 ns/day, 6.964 hours/ns, 39.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.543 | 24.543 | 24.543 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096996 | 0.096996 | 0.096996 | 0.0 | 0.39 Output | 0.00015049 | 0.00015049 | 0.00015049 | 0.0 | 0.00 Modify | 0.36699 | 0.36699 | 0.36699 | 0.0 | 1.46 Other | | 0.06223 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.00300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377329490882, Press = -0.309209411854612 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17655.058 -17655.058 -17733.222 -17733.222 302.50343 302.50343 31296.354 31296.354 2273.5438 2273.5438 106000 -17650.874 -17650.874 -17730.48 -17730.48 308.08161 308.08161 31319.842 31319.842 -197.55553 -197.55553 Loop time of 25.0655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.447 ns/day, 6.963 hours/ns, 39.895 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 | 24.541 | 24.541 | 24.541 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097091 | 0.097091 | 0.097091 | 0.0 | 0.39 Output | 0.00021089 | 0.00021089 | 0.00021089 | 0.0 | 0.00 Modify | 0.36502 | 0.36502 | 0.36502 | 0.0 | 1.46 Other | | 0.06254 | | | 0.25 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.00400 Neighbor list builds = 0 Dangerous builds = 0 31317.1801762244 LAMMPS calculation completed