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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.436425 28.436425 28.436425) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.436425 28.436425 28.436425) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 22994.5547303473 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7977.8733 -7977.8733 -8043.285 -8043.285 253.15 253.15 22994.555 22994.555 3038.5285 3038.5285 1000 -7915.5878 -7915.5878 -7979.4015 -7979.4015 246.96567 246.96567 23075.644 23075.644 2565.6589 2565.6589 Loop time of 13.9094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.212 ns/day, 3.864 hours/ns, 71.894 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 | 13.684 | 13.684 | 13.684 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044257 | 0.044257 | 0.044257 | 0.0 | 0.32 Output | 0.00030169 | 0.00030169 | 0.00030169 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 1.10 Other | | 0.02817 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7915.5878 -7915.5878 -7979.4015 -7979.4015 246.96567 246.96567 23075.644 23075.644 2565.6589 2565.6589 2000 -7912.1253 -7912.1253 -7977.0783 -7977.0783 251.37486 251.37486 23110.701 23110.701 597.87136 597.87136 Loop time of 14.2735 on 1 procs for 1000 steps with 2000 atoms Performance: 6.053 ns/day, 3.965 hours/ns, 70.060 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 | 14.052 | 14.052 | 14.052 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043722 | 0.043722 | 0.043722 | 0.0 | 0.31 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 1.06 Other | | 0.02694 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343458.0 ave 343458 max 343458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343458 Ave neighs/atom = 171.72900 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7912.1253 -7912.1253 -7977.0783 -7977.0783 251.37486 251.37486 23110.701 23110.701 597.87136 597.87136 3000 -7916.5656 -7916.5656 -7980.3973 -7980.3973 247.03507 247.03507 23108.845 23108.845 -148.54526 -148.54526 Loop time of 14.3354 on 1 procs for 1000 steps with 2000 atoms Performance: 6.027 ns/day, 3.982 hours/ns, 69.758 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 | 14.112 | 14.112 | 14.112 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043735 | 0.043735 | 0.043735 | 0.0 | 0.31 Output | 0.0001197 | 0.0001197 | 0.0001197 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 1.06 Other | | 0.02736 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343194.0 ave 343194 max 343194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343194 Ave neighs/atom = 171.59700 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_mmetal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7883.5164 -7883.5164 -7964.242 -7964.242 312.41626 312.41626 23174.972 23174.972 -3712.8117 -3712.8117 4000 -7881.6576 -7881.6576 -7961.898 -7961.898 310.53844 310.53844 23154.729 23154.729 -1050.5324 -1050.5324 Loop time of 14.3532 on 1 procs for 1000 steps with 2000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.671 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 | 14.138 | 14.138 | 14.138 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043315 | 0.043315 | 0.043315 | 0.0 | 0.30 Output | 9.4107e-05 | 9.4107e-05 | 9.4107e-05 | 0.0 | 0.00 Modify | 0.14697 | 0.14697 | 0.14697 | 0.0 | 1.02 Other | | 0.02465 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 342946.0 ave 342946 max 342946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342946 Ave neighs/atom = 171.47300 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7881.6576 -7881.6576 -7961.898 -7961.898 310.53844 310.53844 23154.729 23154.729 -1050.5324 -1050.5324 5000 -7883.6605 -7883.6605 -7962.9982 -7962.9982 307.04512 307.04512 23141.696 23141.696 208.45064 208.45064 Loop time of 15.0416 on 1 procs for 1000 steps with 2000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.482 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.802 | 14.802 | 14.802 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047322 | 0.047322 | 0.047322 | 0.0 | 0.31 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 1.09 Other | | 0.02772 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343228.0 ave 343228 max 343228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343228 Ave neighs/atom = 171.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.014272081315, Press = -1212.01416819363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7883.6605 -7883.6605 -7962.9982 -7962.9982 307.04512 307.04512 23141.696 23141.696 208.45064 208.45064 6000 -7881.8833 -7881.8833 -7962.9164 -7962.9164 313.60631 313.60631 23174.673 23174.673 -2157.2332 -2157.2332 Loop time of 15.4386 on 1 procs for 1000 steps with 2000 atoms Performance: 5.596 ns/day, 4.289 hours/ns, 64.773 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 | 15.177 | 15.177 | 15.177 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051365 | 0.051365 | 0.051365 | 0.0 | 0.33 Output | 0.00010174 | 0.00010174 | 0.00010174 | 0.0 | 0.00 Modify | 0.17703 | 0.17703 | 0.17703 | 0.0 | 1.15 Other | | 0.0334 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343426.0 ave 343426 max 343426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343426 Ave neighs/atom = 171.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934133034414, Press = -70.152812263121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7881.8833 -7881.8833 -7962.9164 -7962.9164 313.60631 313.60631 23174.673 23174.673 -2157.2332 -2157.2332 7000 -7876.8091 -7876.8091 -7960.0754 -7960.0754 322.24924 322.24924 23173.589 23173.589 -3246.5449 -3246.5449 Loop time of 15.4122 on 1 procs for 1000 steps with 2000 atoms Performance: 5.606 ns/day, 4.281 hours/ns, 64.884 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 | 15.15 | 15.15 | 15.15 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051788 | 0.051788 | 0.051788 | 0.0 | 0.34 Output | 9.619e-05 | 9.619e-05 | 9.619e-05 | 0.0 | 0.00 Modify | 0.17853 | 0.17853 | 0.17853 | 0.0 | 1.16 Other | | 0.03217 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 342974.0 ave 342974 max 342974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342974 Ave neighs/atom = 171.48700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.934644739836, Press = -77.9853898096802 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7876.8091 -7876.8091 -7960.0754 -7960.0754 322.24924 322.24924 23173.589 23173.589 -3246.5449 -3246.5449 8000 -7882.5816 -7882.5816 -7964.9741 -7964.9741 318.86744 318.86744 23148.955 23148.955 219.81913 219.81913 Loop time of 15.3679 on 1 procs for 1000 steps with 2000 atoms Performance: 5.622 ns/day, 4.269 hours/ns, 65.071 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 | 15.108 | 15.108 | 15.108 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050679 | 0.050679 | 0.050679 | 0.0 | 0.33 Output | 6.4408e-05 | 6.4408e-05 | 6.4408e-05 | 0.0 | 0.00 Modify | 0.17811 | 0.17811 | 0.17811 | 0.0 | 1.16 Other | | 0.03099 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 342992.0 ave 342992 max 342992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342992 Ave neighs/atom = 171.49600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.972916611929, Press = -11.6851795916936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7882.5816 -7882.5816 -7964.9741 -7964.9741 318.86744 318.86744 23148.955 23148.955 219.81913 219.81913 9000 -7879.6497 -7879.6497 -7961.588 -7961.588 317.10989 317.10989 23122.619 23122.619 1560.4519 1560.4519 Loop time of 15.21 on 1 procs for 1000 steps with 2000 atoms Performance: 5.680 ns/day, 4.225 hours/ns, 65.746 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 | 14.953 | 14.953 | 14.953 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050542 | 0.050542 | 0.050542 | 0.0 | 0.33 Output | 8.8273e-05 | 8.8273e-05 | 8.8273e-05 | 0.0 | 0.00 Modify | 0.17312 | 0.17312 | 0.17312 | 0.0 | 1.14 Other | | 0.03338 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343152.0 ave 343152 max 343152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343152 Ave neighs/atom = 171.57600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.117990540997, Press = -19.355989008329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7879.6497 -7879.6497 -7961.588 -7961.588 317.10989 317.10989 23122.619 23122.619 1560.4519 1560.4519 10000 -7886.337 -7886.337 -7964.6355 -7964.6355 303.02342 303.02342 23151.659 23151.659 -1161.6595 -1161.6595 Loop time of 15.0771 on 1 procs for 1000 steps with 2000 atoms Performance: 5.731 ns/day, 4.188 hours/ns, 66.326 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.831 | 14.831 | 14.831 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047544 | 0.047544 | 0.047544 | 0.0 | 0.32 Output | 7.9152e-05 | 7.9152e-05 | 7.9152e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 1.13 Other | | 0.02855 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343486.0 ave 343486 max 343486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343486 Ave neighs/atom = 171.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.567255489444, Press = -19.3862261057922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7886.337 -7886.337 -7964.6355 -7964.6355 303.02342 303.02342 23151.659 23151.659 -1161.6595 -1161.6595 11000 -7881.472 -7881.472 -7963.4324 -7963.4324 317.1951 317.1951 23160.271 23160.271 -915.67181 -915.67181 Loop time of 15.2159 on 1 procs for 1000 steps with 2000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.721 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 | 14.969 | 14.969 | 14.969 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047556 | 0.047556 | 0.047556 | 0.0 | 0.31 Output | 6.4812e-05 | 6.4812e-05 | 6.4812e-05 | 0.0 | 0.00 Modify | 0.17144 | 0.17144 | 0.17144 | 0.0 | 1.13 Other | | 0.02808 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343116.0 ave 343116 max 343116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343116 Ave neighs/atom = 171.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.182657121958, Press = -13.9010948808121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7881.472 -7881.472 -7963.4324 -7963.4324 317.1951 317.1951 23160.271 23160.271 -915.67181 -915.67181 12000 -7884.4115 -7884.4115 -7964.7651 -7964.7651 310.97684 310.97684 23175.86 23175.86 -3416.3668 -3416.3668 Loop time of 15.3826 on 1 procs for 1000 steps with 2000 atoms Performance: 5.617 ns/day, 4.273 hours/ns, 65.008 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 | 15.129 | 15.129 | 15.129 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048513 | 0.048513 | 0.048513 | 0.0 | 0.32 Output | 9.8749e-05 | 9.8749e-05 | 9.8749e-05 | 0.0 | 0.00 Modify | 0.17499 | 0.17499 | 0.17499 | 0.0 | 1.14 Other | | 0.02996 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343206.0 ave 343206 max 343206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343206 Ave neighs/atom = 171.60300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.594590150227, Press = -12.733907897647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7884.4115 -7884.4115 -7964.7651 -7964.7651 310.97684 310.97684 23175.86 23175.86 -3416.3668 -3416.3668 13000 -7883.1669 -7883.1669 -7964.446 -7964.446 314.55855 314.55855 23141.947 23141.947 -554.89764 -554.89764 Loop time of 15.2588 on 1 procs for 1000 steps with 2000 atoms Performance: 5.662 ns/day, 4.239 hours/ns, 65.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 0.33 Output | 6.3339e-05 | 6.3339e-05 | 6.3339e-05 | 0.0 | 0.00 Modify | 0.17344 | 0.17344 | 0.17344 | 0.0 | 1.14 Other | | 0.03211 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 342874.0 ave 342874 max 342874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342874 Ave neighs/atom = 171.43700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.709958797062, Press = -13.9828695793684 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7883.1669 -7883.1669 -7964.446 -7964.446 314.55855 314.55855 23141.947 23141.947 -554.89764 -554.89764 14000 -7877.5909 -7877.5909 -7961.4777 -7961.4777 324.65035 324.65035 23169.156 23169.156 -2240.2411 -2240.2411 Loop time of 15.374 on 1 procs for 1000 steps with 2000 atoms Performance: 5.620 ns/day, 4.271 hours/ns, 65.045 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 | 15.118 | 15.118 | 15.118 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049183 | 0.049183 | 0.049183 | 0.0 | 0.32 Output | 6.4419e-05 | 6.4419e-05 | 6.4419e-05 | 0.0 | 0.00 Modify | 0.17708 | 0.17708 | 0.17708 | 0.0 | 1.15 Other | | 0.02982 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343288.0 ave 343288 max 343288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343288 Ave neighs/atom = 171.64400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.829283705962, Press = -7.2612632482732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7877.5909 -7877.5909 -7961.4777 -7961.4777 324.65035 324.65035 23169.156 23169.156 -2240.2411 -2240.2411 15000 -7883.6154 -7883.6154 -7964.0154 -7964.0154 311.15627 311.15627 23134.326 23134.326 39.710418 39.710418 Loop time of 15.418 on 1 procs for 1000 steps with 2000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.859 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 | 15.161 | 15.161 | 15.161 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049759 | 0.049759 | 0.049759 | 0.0 | 0.32 Output | 6.4324e-05 | 6.4324e-05 | 6.4324e-05 | 0.0 | 0.00 Modify | 0.17668 | 0.17668 | 0.17668 | 0.0 | 1.15 Other | | 0.03071 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343032.0 ave 343032 max 343032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343032 Ave neighs/atom = 171.51600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.947209801071, Press = -1.02928856956145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7883.6154 -7883.6154 -7964.0154 -7964.0154 311.15627 311.15627 23134.326 23134.326 39.710418 39.710418 16000 -7882.6254 -7882.6254 -7963.4122 -7963.4122 312.65321 312.65321 23129.177 23129.177 40.754368 40.754368 Loop time of 15.3552 on 1 procs for 1000 steps with 2000 atoms Performance: 5.627 ns/day, 4.265 hours/ns, 65.124 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 | 15.102 | 15.102 | 15.102 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047901 | 0.047901 | 0.047901 | 0.0 | 0.31 Output | 9.8923e-05 | 9.8923e-05 | 9.8923e-05 | 0.0 | 0.00 Modify | 0.17649 | 0.17649 | 0.17649 | 0.0 | 1.15 Other | | 0.02837 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343420.0 ave 343420 max 343420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343420 Ave neighs/atom = 171.71000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.782931400677, Press = -1.88204788124904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7882.6254 -7882.6254 -7963.4122 -7963.4122 312.65321 312.65321 23129.177 23129.177 40.754368 40.754368 17000 -7881.4935 -7881.4935 -7963.6786 -7963.6786 318.06471 318.06471 23127.961 23127.961 651.49483 651.49483 Loop time of 14.584 on 1 procs for 1000 steps with 2000 atoms Performance: 5.924 ns/day, 4.051 hours/ns, 68.568 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 | 14.354 | 14.354 | 14.354 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04453 | 0.04453 | 0.04453 | 0.0 | 0.31 Output | 6.2962e-05 | 6.2962e-05 | 6.2962e-05 | 0.0 | 0.00 Modify | 0.16043 | 0.16043 | 0.16043 | 0.0 | 1.10 Other | | 0.02545 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343454.0 ave 343454 max 343454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343454 Ave neighs/atom = 171.72700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.622324976316, Press = -8.95865005111867 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7881.4935 -7881.4935 -7963.6786 -7963.6786 318.06471 318.06471 23127.961 23127.961 651.49483 651.49483 18000 -7884.3498 -7884.3498 -7967.4864 -7967.4864 321.7472 321.7472 23123.218 23123.218 1060.8661 1060.8661 Loop time of 14.4591 on 1 procs for 1000 steps with 2000 atoms Performance: 5.975 ns/day, 4.016 hours/ns, 69.161 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 | 14.232 | 14.232 | 14.232 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04397 | 0.04397 | 0.04397 | 0.0 | 0.30 Output | 6.9619e-05 | 6.9619e-05 | 6.9619e-05 | 0.0 | 0.00 Modify | 0.15783 | 0.15783 | 0.15783 | 0.0 | 1.09 Other | | 0.02489 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343438.0 ave 343438 max 343438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343438 Ave neighs/atom = 171.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519637198228, Press = -0.637794414263885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7884.3498 -7884.3498 -7967.4864 -7967.4864 321.7472 321.7472 23123.218 23123.218 1060.8661 1060.8661 19000 -7879.7301 -7879.7301 -7962.2962 -7962.2962 319.53904 319.53904 23124.527 23124.527 1284.3336 1284.3336 Loop time of 14.2055 on 1 procs for 1000 steps with 2000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.395 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 | 13.986 | 13.986 | 13.986 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042854 | 0.042854 | 0.042854 | 0.0 | 0.30 Output | 5.9838e-05 | 5.9838e-05 | 5.9838e-05 | 0.0 | 0.00 Modify | 0.15215 | 0.15215 | 0.15215 | 0.0 | 1.07 Other | | 0.02409 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343154.0 ave 343154 max 343154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343154 Ave neighs/atom = 171.57700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380717508795, Press = -5.07473662617018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7879.7301 -7879.7301 -7962.2962 -7962.2962 319.53904 319.53904 23124.527 23124.527 1284.3336 1284.3336 20000 -7882.459 -7882.459 -7963.4283 -7963.4283 313.35949 313.35949 23081.151 23081.151 4306.0514 4306.0514 Loop time of 14.5453 on 1 procs for 1000 steps with 2000 atoms Performance: 5.940 ns/day, 4.040 hours/ns, 68.751 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 | 14.319 | 14.319 | 14.319 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044181 | 0.044181 | 0.044181 | 0.0 | 0.30 Output | 9.6409e-05 | 9.6409e-05 | 9.6409e-05 | 0.0 | 0.00 Modify | 0.15787 | 0.15787 | 0.15787 | 0.0 | 1.09 Other | | 0.02466 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343328.0 ave 343328 max 343328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343328 Ave neighs/atom = 171.66400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357429812628, Press = -10.1438467838501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7882.459 -7882.459 -7963.4283 -7963.4283 313.35949 313.35949 23081.151 23081.151 4306.0514 4306.0514 21000 -7881.3487 -7881.3487 -7962.4504 -7962.4504 313.8721 313.8721 23178.533 23178.533 -2992.2009 -2992.2009 Loop time of 15.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 5.706 ns/day, 4.206 hours/ns, 66.042 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 | 14.893 | 14.893 | 14.893 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047613 | 0.047613 | 0.047613 | 0.0 | 0.31 Output | 6.3716e-05 | 6.3716e-05 | 6.3716e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.14 Other | | 0.02804 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343720.0 ave 343720 max 343720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343720 Ave neighs/atom = 171.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.320293470399, Press = -4.39226410216527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7881.3487 -7881.3487 -7962.4504 -7962.4504 313.8721 313.8721 23178.533 23178.533 -2992.2009 -2992.2009 22000 -7878.3812 -7878.3812 -7959.6719 -7959.6719 314.60364 314.60364 23129.397 23129.397 842.95448 842.95448 Loop time of 15.0989 on 1 procs for 1000 steps with 2000 atoms Performance: 5.722 ns/day, 4.194 hours/ns, 66.230 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 | 14.86 | 14.86 | 14.86 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046026 | 0.046026 | 0.046026 | 0.0 | 0.30 Output | 6.4498e-05 | 6.4498e-05 | 6.4498e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 1.11 Other | | 0.02625 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343084.0 ave 343084 max 343084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343084 Ave neighs/atom = 171.54200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508373751878, Press = -7.325362166627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7878.3812 -7878.3812 -7959.6719 -7959.6719 314.60364 314.60364 23129.397 23129.397 842.95448 842.95448 23000 -7881.5282 -7881.5282 -7964.2426 -7964.2426 320.11359 320.11359 23145.483 23145.483 -2839.0831 -2839.0831 Loop time of 14.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.926 ns/day, 4.050 hours/ns, 68.590 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 | 14.353 | 14.353 | 14.353 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044353 | 0.044353 | 0.044353 | 0.0 | 0.30 Output | 6.4245e-05 | 6.4245e-05 | 6.4245e-05 | 0.0 | 0.00 Modify | 0.1563 | 0.1563 | 0.1563 | 0.0 | 1.07 Other | | 0.0252 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343338.0 ave 343338 max 343338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343338 Ave neighs/atom = 171.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.513315983791, Press = 2.45078913539378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7881.5282 -7881.5282 -7964.2426 -7964.2426 320.11359 320.11359 23145.483 23145.483 -2839.0831 -2839.0831 24000 -7882.1817 -7882.1817 -7963.9641 -7963.9641 316.50631 316.50631 23101.895 23101.895 1232.3927 1232.3927 Loop time of 15.0188 on 1 procs for 1000 steps with 2000 atoms Performance: 5.753 ns/day, 4.172 hours/ns, 66.583 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 | 14.767 | 14.767 | 14.767 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049333 | 0.049333 | 0.049333 | 0.0 | 0.33 Output | 8.9666e-05 | 8.9666e-05 | 8.9666e-05 | 0.0 | 0.00 Modify | 0.17195 | 0.17195 | 0.17195 | 0.0 | 1.14 Other | | 0.03082 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343114.0 ave 343114 max 343114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343114 Ave neighs/atom = 171.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414215184385, Press = -0.216521846598866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7882.1817 -7882.1817 -7963.9641 -7963.9641 316.50631 316.50631 23101.895 23101.895 1232.3927 1232.3927 25000 -7879.995 -7879.995 -7960.213 -7960.213 310.45175 310.45175 23159.345 23159.345 -1902.7811 -1902.7811 Loop time of 14.1338 on 1 procs for 1000 steps with 2000 atoms Performance: 6.113 ns/day, 3.926 hours/ns, 70.752 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 | 13.917 | 13.917 | 13.917 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042532 | 0.042532 | 0.042532 | 0.0 | 0.30 Output | 6.688e-05 | 6.688e-05 | 6.688e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 1.06 Other | | 0.02381 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 171.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340662487755, Press = -4.78038333932456 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7879.995 -7879.995 -7960.213 -7960.213 310.45175 310.45175 23159.345 23159.345 -1902.7811 -1902.7811 26000 -7881.7237 -7881.7237 -7963.9917 -7963.9917 318.38574 318.38574 23122.8 23122.8 1452.7119 1452.7119 Loop time of 15.0353 on 1 procs for 1000 steps with 2000 atoms Performance: 5.746 ns/day, 4.176 hours/ns, 66.510 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 | 14.791 | 14.791 | 14.791 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046443 | 0.046443 | 0.046443 | 0.0 | 0.31 Output | 6.4717e-05 | 6.4717e-05 | 6.4717e-05 | 0.0 | 0.00 Modify | 0.17087 | 0.17087 | 0.17087 | 0.0 | 1.14 Other | | 0.0267 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343154.0 ave 343154 max 343154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343154 Ave neighs/atom = 171.57700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469578461687, Press = -4.57380387015656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7881.7237 -7881.7237 -7963.9917 -7963.9917 318.38574 318.38574 23122.8 23122.8 1452.7119 1452.7119 27000 -7882.1238 -7882.1238 -7963.5525 -7963.5525 315.13745 315.13745 23156.149 23156.149 -1218.4941 -1218.4941 Loop time of 14.5387 on 1 procs for 1000 steps with 2000 atoms Performance: 5.943 ns/day, 4.039 hours/ns, 68.782 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 | 14.309 | 14.309 | 14.309 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044996 | 0.044996 | 0.044996 | 0.0 | 0.31 Output | 6.3936e-05 | 6.3936e-05 | 6.3936e-05 | 0.0 | 0.00 Modify | 0.15824 | 0.15824 | 0.15824 | 0.0 | 1.09 Other | | 0.02629 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343406.0 ave 343406 max 343406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343406 Ave neighs/atom = 171.70300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433434253973, Press = -7.44983158294905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7882.1238 -7882.1238 -7963.5525 -7963.5525 315.13745 315.13745 23156.149 23156.149 -1218.4941 -1218.4941 28000 -7887.3367 -7887.3367 -7967.6862 -7967.6862 310.96075 310.96075 23148.484 23148.484 -948.97097 -948.97097 Loop time of 15.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.740 ns/day, 4.181 hours/ns, 66.439 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 | 14.813 | 14.813 | 14.813 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046089 | 0.046089 | 0.046089 | 0.0 | 0.31 Output | 9.0765e-05 | 9.0765e-05 | 9.0765e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 1.11 Other | | 0.02598 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343128.0 ave 343128 max 343128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343128 Ave neighs/atom = 171.56400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383600205683, Press = -5.60875494308355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7887.3367 -7887.3367 -7967.6862 -7967.6862 310.96075 310.96075 23148.484 23148.484 -948.97097 -948.97097 29000 -7880.9475 -7880.9475 -7961.5637 -7961.5637 311.99301 311.99301 23172.298 23172.298 -1690.9073 -1690.9073 Loop time of 15.0985 on 1 procs for 1000 steps with 2000 atoms Performance: 5.722 ns/day, 4.194 hours/ns, 66.232 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 | 14.855 | 14.855 | 14.855 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046531 | 0.046531 | 0.046531 | 0.0 | 0.31 Output | 6.6081e-05 | 6.6081e-05 | 6.6081e-05 | 0.0 | 0.00 Modify | 0.17037 | 0.17037 | 0.17037 | 0.0 | 1.13 Other | | 0.0262 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343038.0 ave 343038 max 343038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343038 Ave neighs/atom = 171.51900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312487919744, Press = -3.04588306444007 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7880.9475 -7880.9475 -7961.5637 -7961.5637 311.99301 311.99301 23172.298 23172.298 -1690.9073 -1690.9073 30000 -7884.7634 -7884.7634 -7963.0632 -7963.0632 303.02838 303.02838 23139.096 23139.096 -93.782272 -93.782272 Loop time of 15.0207 on 1 procs for 1000 steps with 2000 atoms Performance: 5.752 ns/day, 4.172 hours/ns, 66.575 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 | 14.778 | 14.778 | 14.778 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046709 | 0.046709 | 0.046709 | 0.0 | 0.31 Output | 0.00033257 | 0.00033257 | 0.00033257 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 1.13 Other | | 0.02622 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343030.0 ave 343030 max 343030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343030 Ave neighs/atom = 171.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27543911767, Press = 1.13596730326512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7884.7634 -7884.7634 -7963.0632 -7963.0632 303.02838 303.02838 23139.096 23139.096 -93.782272 -93.782272 31000 -7880.6883 -7880.6883 -7964.4027 -7964.4027 323.98342 323.98342 23151.917 23151.917 -1962.7933 -1962.7933 Loop time of 15.2252 on 1 procs for 1000 steps with 2000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.680 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 | 14.979 | 14.979 | 14.979 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047306 | 0.047306 | 0.047306 | 0.0 | 0.31 Output | 6.9096e-05 | 6.9096e-05 | 6.9096e-05 | 0.0 | 0.00 Modify | 0.17274 | 0.17274 | 0.17274 | 0.0 | 1.13 Other | | 0.02643 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343362.0 ave 343362 max 343362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343362 Ave neighs/atom = 171.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262842891977, Press = 3.33173287732312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7880.6883 -7880.6883 -7964.4027 -7964.4027 323.98342 323.98342 23151.917 23151.917 -1962.7933 -1962.7933 32000 -7883.6901 -7883.6901 -7963.4003 -7963.4003 308.48651 308.48651 23162.993 23162.993 -2218.8478 -2218.8478 Loop time of 15.0333 on 1 procs for 1000 steps with 2000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.519 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 | 14.786 | 14.786 | 14.786 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 0.32 Output | 6.4866e-05 | 6.4866e-05 | 6.4866e-05 | 0.0 | 0.00 Modify | 0.17145 | 0.17145 | 0.17145 | 0.0 | 1.14 Other | | 0.02761 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343198.0 ave 343198 max 343198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343198 Ave neighs/atom = 171.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.300180990147, Press = 0.211846575428595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7883.6901 -7883.6901 -7963.4003 -7963.4003 308.48651 308.48651 23162.993 23162.993 -2218.8478 -2218.8478 33000 -7882.1463 -7882.1463 -7963.261 -7963.261 313.92223 313.92223 23135.805 23135.805 1048.7414 1048.7414 Loop time of 15.185 on 1 procs for 1000 steps with 2000 atoms Performance: 5.690 ns/day, 4.218 hours/ns, 65.855 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 | 14.935 | 14.935 | 14.935 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047798 | 0.047798 | 0.047798 | 0.0 | 0.31 Output | 6.3525e-05 | 6.3525e-05 | 6.3525e-05 | 0.0 | 0.00 Modify | 0.17434 | 0.17434 | 0.17434 | 0.0 | 1.15 Other | | 0.0275 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343042.0 ave 343042 max 343042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343042 Ave neighs/atom = 171.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.297113584546, Press = -1.89990931242101 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7892.264 -7892.264 -7968.8155 -7968.8155 296.26217 296.26217 23145.523 23145.523 -973.11961 -973.11961 34000 -7896.322 -7896.322 -7970.9937 -7970.9937 288.98704 288.98704 23094.336 23094.336 2205.9977 2205.9977 Loop time of 15.1235 on 1 procs for 1000 steps with 2000 atoms Performance: 5.713 ns/day, 4.201 hours/ns, 66.122 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 | 14.871 | 14.871 | 14.871 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049287 | 0.049287 | 0.049287 | 0.0 | 0.33 Output | 0.00012062 | 0.00012062 | 0.00012062 | 0.0 | 0.00 Modify | 0.17237 | 0.17237 | 0.17237 | 0.0 | 1.14 Other | | 0.03118 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 342986.0 ave 342986 max 342986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342986 Ave neighs/atom = 171.49300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.473316956672, Press = 2.96751089262211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7896.322 -7896.322 -7970.9937 -7970.9937 288.98704 288.98704 23094.336 23094.336 2205.9977 2205.9977 35000 -7894.5615 -7894.5615 -7970.9287 -7970.9287 295.54925 295.54925 23103.455 23103.455 1596.791 1596.791 Loop time of 14.663 on 1 procs for 1000 steps with 2000 atoms Performance: 5.892 ns/day, 4.073 hours/ns, 68.199 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 | 14.429 | 14.429 | 14.429 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04473 | 0.04473 | 0.04473 | 0.0 | 0.31 Output | 6.2524e-05 | 6.2524e-05 | 6.2524e-05 | 0.0 | 0.00 Modify | 0.16346 | 0.16346 | 0.16346 | 0.0 | 1.11 Other | | 0.02535 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343386.0 ave 343386 max 343386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343386 Ave neighs/atom = 171.69300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.511206813731, Press = -0.348310236209179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7894.5615 -7894.5615 -7970.9287 -7970.9287 295.54925 295.54925 23103.455 23103.455 1596.791 1596.791 36000 -7891.3852 -7891.3852 -7967.4786 -7967.4786 294.48925 294.48925 23105.427 23105.427 3224.9766 3224.9766 Loop time of 13.9482 on 1 procs for 1000 steps with 2000 atoms Performance: 6.194 ns/day, 3.874 hours/ns, 71.694 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 | 13.738 | 13.738 | 13.738 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041634 | 0.041634 | 0.041634 | 0.0 | 0.30 Output | 7.1578e-05 | 7.1578e-05 | 7.1578e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 1.04 Other | | 0.02239 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343304.0 ave 343304 max 343304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343304 Ave neighs/atom = 171.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.468802207212, Press = 0.080546446072684 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7891.3852 -7891.3852 -7967.4786 -7967.4786 294.48925 294.48925 23105.427 23105.427 3224.9766 3224.9766 37000 -7891.0456 -7891.0456 -7968.9312 -7968.9312 301.4256 301.4256 23127.738 23127.738 -76.294911 -76.294911 Loop time of 13.8709 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.093 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 | 13.664 | 13.664 | 13.664 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 0.30 Output | 6.2299e-05 | 6.2299e-05 | 6.2299e-05 | 0.0 | 0.00 Modify | 0.14382 | 0.14382 | 0.14382 | 0.0 | 1.04 Other | | 0.022 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343474.0 ave 343474 max 343474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343474 Ave neighs/atom = 171.73700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.470511450864, Press = 0.993735057863477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7891.0456 -7891.0456 -7968.9312 -7968.9312 301.4256 301.4256 23127.738 23127.738 -76.294911 -76.294911 38000 -7894.0772 -7894.0772 -7969.9808 -7969.9808 293.75454 293.75454 23136.071 23136.071 -211.14135 -211.14135 Loop time of 13.9175 on 1 procs for 1000 steps with 2000 atoms Performance: 6.208 ns/day, 3.866 hours/ns, 71.852 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 | 13.709 | 13.709 | 13.709 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041416 | 0.041416 | 0.041416 | 0.0 | 0.30 Output | 9.2637e-05 | 9.2637e-05 | 9.2637e-05 | 0.0 | 0.00 Modify | 0.14444 | 0.14444 | 0.14444 | 0.0 | 1.04 Other | | 0.02225 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343260.0 ave 343260 max 343260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343260 Ave neighs/atom = 171.63000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.460975808189, Press = 0.974752446061001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7894.0772 -7894.0772 -7969.9808 -7969.9808 293.75454 293.75454 23136.071 23136.071 -211.14135 -211.14135 39000 -7893.4656 -7893.4656 -7969.1021 -7969.1021 292.72092 292.72092 23130.512 23130.512 -506.42031 -506.42031 Loop time of 13.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.571 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 | 13.761 | 13.761 | 13.761 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041568 | 0.041568 | 0.041568 | 0.0 | 0.30 Output | 6.3057e-05 | 6.3057e-05 | 6.3057e-05 | 0.0 | 0.00 Modify | 0.14665 | 0.14665 | 0.14665 | 0.0 | 1.05 Other | | 0.02261 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343118.0 ave 343118 max 343118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343118 Ave neighs/atom = 171.55900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.401615009789, Press = -1.25677784164155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7893.4656 -7893.4656 -7969.1021 -7969.1021 292.72092 292.72092 23130.512 23130.512 -506.42031 -506.42031 40000 -7892.4848 -7892.4848 -7968.3534 -7968.3534 293.61961 293.61961 23126.921 23126.921 -188.55596 -188.55596 Loop time of 13.9076 on 1 procs for 1000 steps with 2000 atoms Performance: 6.212 ns/day, 3.863 hours/ns, 71.903 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 | 13.7 | 13.7 | 13.7 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041367 | 0.041367 | 0.041367 | 0.0 | 0.30 Output | 6.221e-05 | 6.221e-05 | 6.221e-05 | 0.0 | 0.00 Modify | 0.14452 | 0.14452 | 0.14452 | 0.0 | 1.04 Other | | 0.0221 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343084.0 ave 343084 max 343084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343084 Ave neighs/atom = 171.54200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.38607678149, Press = -1.53677521030315 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7892.4848 -7892.4848 -7968.3534 -7968.3534 293.61961 293.61961 23126.921 23126.921 -188.55596 -188.55596 41000 -7888.3586 -7888.3586 -7967.5256 -7967.5256 306.38474 306.38474 23129.667 23129.667 371.59348 371.59348 Loop time of 13.9255 on 1 procs for 1000 steps with 2000 atoms Performance: 6.204 ns/day, 3.868 hours/ns, 71.811 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 | 13.718 | 13.718 | 13.718 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041076 | 0.041076 | 0.041076 | 0.0 | 0.29 Output | 6.2302e-05 | 6.2302e-05 | 6.2302e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 1.04 Other | | 0.02204 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343298.0 ave 343298 max 343298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343298 Ave neighs/atom = 171.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.408229283472, Press = 0.546368529797538 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7888.3586 -7888.3586 -7967.5256 -7967.5256 306.38474 306.38474 23129.667 23129.667 371.59348 371.59348 42000 -7893.7267 -7893.7267 -7970.1747 -7970.1747 295.86186 295.86186 23115.566 23115.566 1669.2492 1669.2492 Loop time of 13.8985 on 1 procs for 1000 steps with 2000 atoms Performance: 6.216 ns/day, 3.861 hours/ns, 71.950 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 | 13.691 | 13.691 | 13.691 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041284 | 0.041284 | 0.041284 | 0.0 | 0.30 Output | 6.0909e-05 | 6.0909e-05 | 6.0909e-05 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 1.03 Other | | 0.02203 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343236.0 ave 343236 max 343236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343236 Ave neighs/atom = 171.61800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.492330230544, Press = 0.622833767921327 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7893.7267 -7893.7267 -7970.1747 -7970.1747 295.86186 295.86186 23115.566 23115.566 1669.2492 1669.2492 43000 -7890.7527 -7890.7527 -7968.0063 -7968.0063 298.97946 298.97946 23152.774 23152.774 -2278.4649 -2278.4649 Loop time of 13.9528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.192 ns/day, 3.876 hours/ns, 71.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.744 | 13.744 | 13.744 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041392 | 0.041392 | 0.041392 | 0.0 | 0.30 Output | 6.1085e-05 | 6.1085e-05 | 6.1085e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 1.04 Other | | 0.02222 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343098.0 ave 343098 max 343098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343098 Ave neighs/atom = 171.54900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.518438071819, Press = 0.416039047245707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7890.7527 -7890.7527 -7968.0063 -7968.0063 298.97946 298.97946 23152.774 23152.774 -2278.4649 -2278.4649 44000 -7894.5705 -7894.5705 -7966.8052 -7966.8052 279.55587 279.55587 23147.955 23147.955 -2365.2971 -2365.2971 Loop time of 13.9069 on 1 procs for 1000 steps with 2000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.907 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 | 13.698 | 13.698 | 13.698 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041349 | 0.041349 | 0.041349 | 0.0 | 0.30 Output | 6.1556e-05 | 6.1556e-05 | 6.1556e-05 | 0.0 | 0.00 Modify | 0.14536 | 0.14536 | 0.14536 | 0.0 | 1.05 Other | | 0.0225 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343106.0 ave 343106 max 343106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343106 Ave neighs/atom = 171.55300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.560428086469, Press = 0.484869197101777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7894.5705 -7894.5705 -7966.8052 -7966.8052 279.55587 279.55587 23147.955 23147.955 -2365.2971 -2365.2971 45000 -7891.7612 -7891.7612 -7969.2077 -7969.2077 299.72624 299.72624 23116.062 23116.062 426.77949 426.77949 Loop time of 13.8919 on 1 procs for 1000 steps with 2000 atoms Performance: 6.219 ns/day, 3.859 hours/ns, 71.985 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 | 13.684 | 13.684 | 13.684 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041165 | 0.041165 | 0.041165 | 0.0 | 0.30 Output | 6.0575e-05 | 6.0575e-05 | 6.0575e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 1.04 Other | | 0.02235 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343138.0 ave 343138 max 343138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343138 Ave neighs/atom = 171.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.54831319802, Press = -0.659928587277108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7891.7612 -7891.7612 -7969.2077 -7969.2077 299.72624 299.72624 23116.062 23116.062 426.77949 426.77949 46000 -7889.9503 -7889.9503 -7965.8826 -7965.8826 293.86606 293.86606 23158.046 23158.046 -3125.9152 -3125.9152 Loop time of 13.8988 on 1 procs for 1000 steps with 2000 atoms Performance: 6.216 ns/day, 3.861 hours/ns, 71.949 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 | 13.692 | 13.692 | 13.692 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041154 | 0.041154 | 0.041154 | 0.0 | 0.30 Output | 6.2663e-05 | 6.2663e-05 | 6.2663e-05 | 0.0 | 0.00 Modify | 0.1438 | 0.1438 | 0.1438 | 0.0 | 1.03 Other | | 0.02195 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343268.0 ave 343268 max 343268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343268 Ave neighs/atom = 171.63400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.545097409607, Press = 0.669622595620774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7889.9503 -7889.9503 -7965.8826 -7965.8826 293.86606 293.86606 23158.046 23158.046 -3125.9152 -3125.9152 47000 -7891.9227 -7891.9227 -7970.1338 -7970.1338 302.68482 302.68482 23100.599 23100.599 1164.2076 1164.2076 Loop time of 13.916 on 1 procs for 1000 steps with 2000 atoms Performance: 6.209 ns/day, 3.866 hours/ns, 71.860 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 | 13.708 | 13.708 | 13.708 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041364 | 0.041364 | 0.041364 | 0.0 | 0.30 Output | 8.8492e-05 | 8.8492e-05 | 8.8492e-05 | 0.0 | 0.00 Modify | 0.14461 | 0.14461 | 0.14461 | 0.0 | 1.04 Other | | 0.02218 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343204.0 ave 343204 max 343204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343204 Ave neighs/atom = 171.60200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.631957059149, Press = -0.31871138003807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7891.9227 -7891.9227 -7970.1338 -7970.1338 302.68482 302.68482 23100.599 23100.599 1164.2076 1164.2076 48000 -7892.4919 -7892.4919 -7968.901 -7968.901 295.71082 295.71082 23143.97 23143.97 -2675.6513 -2675.6513 Loop time of 13.9119 on 1 procs for 1000 steps with 2000 atoms Performance: 6.211 ns/day, 3.864 hours/ns, 71.881 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 | 13.704 | 13.704 | 13.704 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041291 | 0.041291 | 0.041291 | 0.0 | 0.30 Output | 6.2229e-05 | 6.2229e-05 | 6.2229e-05 | 0.0 | 0.00 Modify | 0.14442 | 0.14442 | 0.14442 | 0.0 | 1.04 Other | | 0.02223 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343464.0 ave 343464 max 343464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343464 Ave neighs/atom = 171.73200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.653109563932, Press = -1.23570414599241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7892.4919 -7892.4919 -7968.901 -7968.901 295.71082 295.71082 23143.97 23143.97 -2675.6513 -2675.6513 49000 -7891.1097 -7891.1097 -7966.8019 -7966.8019 292.93667 292.93667 23104.789 23104.789 1354.2784 1354.2784 Loop time of 13.8975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.217 ns/day, 3.860 hours/ns, 71.956 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 | 13.69 | 13.69 | 13.69 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041153 | 0.041153 | 0.041153 | 0.0 | 0.30 Output | 6.3312e-05 | 6.3312e-05 | 6.3312e-05 | 0.0 | 0.00 Modify | 0.14414 | 0.14414 | 0.14414 | 0.0 | 1.04 Other | | 0.02204 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343176.0 ave 343176 max 343176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343176 Ave neighs/atom = 171.58800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.739860221822, Press = 1.2488743565941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7891.1097 -7891.1097 -7966.8019 -7966.8019 292.93667 292.93667 23104.789 23104.789 1354.2784 1354.2784 50000 -7892.5397 -7892.5397 -7967.5846 -7967.5846 290.43143 290.43143 23135.808 23135.808 -1187.7122 -1187.7122 Loop time of 13.9652 on 1 procs for 1000 steps with 2000 atoms Performance: 6.187 ns/day, 3.879 hours/ns, 71.607 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 | 13.756 | 13.756 | 13.756 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041564 | 0.041564 | 0.041564 | 0.0 | 0.30 Output | 5.6454e-05 | 5.6454e-05 | 5.6454e-05 | 0.0 | 0.00 Modify | 0.14555 | 0.14555 | 0.14555 | 0.0 | 1.04 Other | | 0.02238 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343550.0 ave 343550 max 343550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343550 Ave neighs/atom = 171.77500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760529087999, Press = -0.520336970580995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7892.5397 -7892.5397 -7967.5846 -7967.5846 290.43143 290.43143 23135.808 23135.808 -1187.7122 -1187.7122 51000 -7887.8672 -7887.8672 -7965.4144 -7965.4144 300.11548 300.11548 23096.924 23096.924 3340.9985 3340.9985 Loop time of 13.9056 on 1 procs for 1000 steps with 2000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.914 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 | 13.697 | 13.697 | 13.697 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041305 | 0.041305 | 0.041305 | 0.0 | 0.30 Output | 6.3265e-05 | 6.3265e-05 | 6.3265e-05 | 0.0 | 0.00 Modify | 0.14442 | 0.14442 | 0.14442 | 0.0 | 1.04 Other | | 0.02229 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343338.0 ave 343338 max 343338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343338 Ave neighs/atom = 171.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766093727732, Press = 0.546540176186575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7887.8672 -7887.8672 -7965.4144 -7965.4144 300.11548 300.11548 23096.924 23096.924 3340.9985 3340.9985 52000 -7894.1936 -7894.1936 -7969.6016 -7969.6016 291.8368 291.8368 23081.971 23081.971 3380.442 3380.442 Loop time of 13.9282 on 1 procs for 1000 steps with 2000 atoms Performance: 6.203 ns/day, 3.869 hours/ns, 71.797 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 | 13.719 | 13.719 | 13.719 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041483 | 0.041483 | 0.041483 | 0.0 | 0.30 Output | 6.1549e-05 | 6.1549e-05 | 6.1549e-05 | 0.0 | 0.00 Modify | 0.14535 | 0.14535 | 0.14535 | 0.0 | 1.04 Other | | 0.02225 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343568.0 ave 343568 max 343568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343568 Ave neighs/atom = 171.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820979253211, Press = 1.74178406058121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7894.1936 -7894.1936 -7969.6016 -7969.6016 291.8368 291.8368 23081.971 23081.971 3380.442 3380.442 53000 -7891.1056 -7891.1056 -7967.5611 -7967.5611 295.89064 295.89064 23164.131 23164.131 -2960.0267 -2960.0267 Loop time of 13.9008 on 1 procs for 1000 steps with 2000 atoms Performance: 6.215 ns/day, 3.861 hours/ns, 71.938 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 | 13.693 | 13.693 | 13.693 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041443 | 0.041443 | 0.041443 | 0.0 | 0.30 Output | 6.1045e-05 | 6.1045e-05 | 6.1045e-05 | 0.0 | 0.00 Modify | 0.14423 | 0.14423 | 0.14423 | 0.0 | 1.04 Other | | 0.02208 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343646.0 ave 343646 max 343646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343646 Ave neighs/atom = 171.82300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854474611739, Press = 0.256992762266102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7891.1056 -7891.1056 -7967.5611 -7967.5611 295.89064 295.89064 23164.131 23164.131 -2960.0267 -2960.0267 54000 -7896.0661 -7896.0661 -7971.153 -7971.153 290.59384 290.59384 23117.094 23117.094 1135.2078 1135.2078 Loop time of 13.887 on 1 procs for 1000 steps with 2000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.010 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 | 13.68 | 13.68 | 13.68 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041209 | 0.041209 | 0.041209 | 0.0 | 0.30 Output | 6.1205e-05 | 6.1205e-05 | 6.1205e-05 | 0.0 | 0.00 Modify | 0.1438 | 0.1438 | 0.1438 | 0.0 | 1.04 Other | | 0.02193 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343062.0 ave 343062 max 343062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343062 Ave neighs/atom = 171.53100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85776121013, Press = -0.171359405816643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7896.0661 -7896.0661 -7971.153 -7971.153 290.59384 290.59384 23117.094 23117.094 1135.2078 1135.2078 55000 -7890.1182 -7890.1182 -7967.0781 -7967.0781 297.84275 297.84275 23135.151 23135.151 -344.77223 -344.77223 Loop time of 13.9034 on 1 procs for 1000 steps with 2000 atoms Performance: 6.214 ns/day, 3.862 hours/ns, 71.925 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 | 13.695 | 13.695 | 13.695 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041123 | 0.041123 | 0.041123 | 0.0 | 0.30 Output | 9.0404e-05 | 9.0404e-05 | 9.0404e-05 | 0.0 | 0.00 Modify | 0.14463 | 0.14463 | 0.14463 | 0.0 | 1.04 Other | | 0.02221 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343272.0 ave 343272 max 343272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343272 Ave neighs/atom = 171.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840028825381, Press = 0.389815701099627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7890.1182 -7890.1182 -7967.0781 -7967.0781 297.84275 297.84275 23135.151 23135.151 -344.77223 -344.77223 56000 -7894.7491 -7894.7491 -7969.9758 -7969.9758 291.13488 291.13488 23121.545 23121.545 842.11332 842.11332 Loop time of 13.9019 on 1 procs for 1000 steps with 2000 atoms Performance: 6.215 ns/day, 3.862 hours/ns, 71.933 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 | 13.695 | 13.695 | 13.695 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041018 | 0.041018 | 0.041018 | 0.0 | 0.30 Output | 6.1084e-05 | 6.1084e-05 | 6.1084e-05 | 0.0 | 0.00 Modify | 0.14405 | 0.14405 | 0.14405 | 0.0 | 1.04 Other | | 0.02211 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343150.0 ave 343150 max 343150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343150 Ave neighs/atom = 171.57500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880029870803, Press = 0.322001530248657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7894.7491 -7894.7491 -7969.9758 -7969.9758 291.13488 291.13488 23121.545 23121.545 842.11332 842.11332 57000 -7892.0136 -7892.0136 -7966.0033 -7966.0033 286.34754 286.34754 23126.728 23126.728 -66.187142 -66.187142 Loop time of 13.9039 on 1 procs for 1000 steps with 2000 atoms Performance: 6.214 ns/day, 3.862 hours/ns, 71.923 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 | 13.696 | 13.696 | 13.696 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04131 | 0.04131 | 0.04131 | 0.0 | 0.30 Output | 6.3905e-05 | 6.3905e-05 | 6.3905e-05 | 0.0 | 0.00 Modify | 0.14444 | 0.14444 | 0.14444 | 0.0 | 1.04 Other | | 0.02226 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343104.0 ave 343104 max 343104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343104 Ave neighs/atom = 171.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910292580912, Press = -0.3064294711458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7892.0136 -7892.0136 -7966.0033 -7966.0033 286.34754 286.34754 23126.728 23126.728 -66.187142 -66.187142 58000 -7894.8087 -7894.8087 -7969.6387 -7969.6387 289.59994 289.59994 23141.429 23141.429 510.02912 510.02912 Loop time of 13.878 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.057 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 | 13.671 | 13.671 | 13.671 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041176 | 0.041176 | 0.041176 | 0.0 | 0.30 Output | 6.2825e-05 | 6.2825e-05 | 6.2825e-05 | 0.0 | 0.00 Modify | 0.14396 | 0.14396 | 0.14396 | 0.0 | 1.04 Other | | 0.02211 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343290.0 ave 343290 max 343290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343290 Ave neighs/atom = 171.64500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910681299871, Press = -0.632451808823158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7894.8087 -7894.8087 -7969.6387 -7969.6387 289.59994 289.59994 23141.429 23141.429 510.02912 510.02912 59000 -7892.3282 -7892.3282 -7967.9635 -7967.9635 292.7163 292.7163 23149.407 23149.407 -1540.4816 -1540.4816 Loop time of 13.8955 on 1 procs for 1000 steps with 2000 atoms Performance: 6.218 ns/day, 3.860 hours/ns, 71.966 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 | 13.687 | 13.687 | 13.687 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041265 | 0.041265 | 0.041265 | 0.0 | 0.30 Output | 6.0522e-05 | 6.0522e-05 | 6.0522e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 1.04 Other | | 0.02222 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343030.0 ave 343030 max 343030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343030 Ave neighs/atom = 171.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893647087144, Press = 0.386672371505814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7892.3282 -7892.3282 -7967.9635 -7967.9635 292.7163 292.7163 23149.407 23149.407 -1540.4816 -1540.4816 60000 -7894.5811 -7894.5811 -7968.147 -7968.147 284.70771 284.70771 23164.882 23164.882 -2506.9011 -2506.9011 Loop time of 13.8851 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.020 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 | 13.677 | 13.677 | 13.677 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041323 | 0.041323 | 0.041323 | 0.0 | 0.30 Output | 6.1079e-05 | 6.1079e-05 | 6.1079e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 1.04 Other | | 0.0222 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343090.0 ave 343090 max 343090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343090 Ave neighs/atom = 171.54500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908535612399, Press = 0.265728915018676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7894.5811 -7894.5811 -7968.147 -7968.147 284.70771 284.70771 23164.882 23164.882 -2506.9011 -2506.9011 61000 -7889.8639 -7889.8639 -7968.6344 -7968.6344 304.8498 304.8498 23124.89 23124.89 392.63388 392.63388 Loop time of 14.0186 on 1 procs for 1000 steps with 2000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.334 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 | 13.806 | 13.806 | 13.806 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 0.30 Output | 6.5647e-05 | 6.5647e-05 | 6.5647e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 1.05 Other | | 0.02263 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 342868.0 ave 342868 max 342868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342868 Ave neighs/atom = 171.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906033276735, Press = -0.53136250872731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7889.8639 -7889.8639 -7968.6344 -7968.6344 304.8498 304.8498 23124.89 23124.89 392.63388 392.63388 62000 -7894.4152 -7894.4152 -7969.3089 -7969.3089 289.8466 289.8466 23134.986 23134.986 -278.16197 -278.16197 Loop time of 14.182 on 1 procs for 1000 steps with 2000 atoms Performance: 6.092 ns/day, 3.939 hours/ns, 70.512 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 | 13.965 | 13.965 | 13.965 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042431 | 0.042431 | 0.042431 | 0.0 | 0.30 Output | 6.1175e-05 | 6.1175e-05 | 6.1175e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 1.07 Other | | 0.02312 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343318.0 ave 343318 max 343318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343318 Ave neighs/atom = 171.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896512755036, Press = 0.189595985771943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7894.4152 -7894.4152 -7969.3089 -7969.3089 289.8466 289.8466 23134.986 23134.986 -278.16197 -278.16197 63000 -7896.4374 -7896.4374 -7970.2401 -7970.2401 285.62398 285.62398 23155.25 23155.25 -3371.093 -3371.093 Loop time of 13.922 on 1 procs for 1000 steps with 2000 atoms Performance: 6.206 ns/day, 3.867 hours/ns, 71.829 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 | 13.714 | 13.714 | 13.714 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041222 | 0.041222 | 0.041222 | 0.0 | 0.30 Output | 6.2694e-05 | 6.2694e-05 | 6.2694e-05 | 0.0 | 0.00 Modify | 0.14466 | 0.14466 | 0.14466 | 0.0 | 1.04 Other | | 0.02217 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343018.0 ave 343018 max 343018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343018 Ave neighs/atom = 171.50900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894424282749, Press = -0.15988224981045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7896.4374 -7896.4374 -7970.2401 -7970.2401 285.62398 285.62398 23155.25 23155.25 -3371.093 -3371.093 64000 -7892.5095 -7892.5095 -7968.9111 -7968.9111 295.68219 295.68219 23110.604 23110.604 1498.6561 1498.6561 Loop time of 14.1412 on 1 procs for 1000 steps with 2000 atoms Performance: 6.110 ns/day, 3.928 hours/ns, 70.715 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 | 13.924 | 13.924 | 13.924 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042591 | 0.042591 | 0.042591 | 0.0 | 0.30 Output | 9.0953e-05 | 9.0953e-05 | 9.0953e-05 | 0.0 | 0.00 Modify | 0.15119 | 0.15119 | 0.15119 | 0.0 | 1.07 Other | | 0.02348 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343048.0 ave 343048 max 343048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343048 Ave neighs/atom = 171.52400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885701107385, Press = 0.867683925140198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7892.5095 -7892.5095 -7968.9111 -7968.9111 295.68219 295.68219 23110.604 23110.604 1498.6561 1498.6561 65000 -7893.416 -7893.416 -7968.4469 -7968.4469 290.37719 290.37719 23158.047 23158.047 -2055.2494 -2055.2494 Loop time of 13.9127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.210 ns/day, 3.865 hours/ns, 71.877 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 | 13.704 | 13.704 | 13.704 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041244 | 0.041244 | 0.041244 | 0.0 | 0.30 Output | 6.235e-05 | 6.235e-05 | 6.235e-05 | 0.0 | 0.00 Modify | 0.14533 | 0.14533 | 0.14533 | 0.0 | 1.04 Other | | 0.02236 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343454.0 ave 343454 max 343454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343454 Ave neighs/atom = 171.72700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897048164619, Press = -0.658236788359649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7893.416 -7893.416 -7968.4469 -7968.4469 290.37719 290.37719 23158.047 23158.047 -2055.2494 -2055.2494 66000 -7892.5386 -7892.5386 -7970.1565 -7970.1565 300.38915 300.38915 23086.799 23086.799 3286.1592 3286.1592 Loop time of 13.8846 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.022 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 | 13.677 | 13.677 | 13.677 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041115 | 0.041115 | 0.041115 | 0.0 | 0.30 Output | 6.1484e-05 | 6.1484e-05 | 6.1484e-05 | 0.0 | 0.00 Modify | 0.14425 | 0.14425 | 0.14425 | 0.0 | 1.04 Other | | 0.02211 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 342934.0 ave 342934 max 342934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342934 Ave neighs/atom = 171.46700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91711728547, Press = -0.340918079610488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7892.5386 -7892.5386 -7970.1565 -7970.1565 300.38915 300.38915 23086.799 23086.799 3286.1592 3286.1592 67000 -7892.5235 -7892.5235 -7970.3423 -7970.3423 301.16669 301.16669 23129.125 23129.125 -367.48361 -367.48361 Loop time of 14.0202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.326 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 | 13.808 | 13.808 | 13.808 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041937 | 0.041937 | 0.041937 | 0.0 | 0.30 Output | 6.217e-05 | 6.217e-05 | 6.217e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 1.05 Other | | 0.02271 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343514.0 ave 343514 max 343514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343514 Ave neighs/atom = 171.75700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935392272718, Press = 0.152701020330591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7892.5235 -7892.5235 -7970.3423 -7970.3423 301.16669 301.16669 23129.125 23129.125 -367.48361 -367.48361 68000 -7893.1068 -7893.1068 -7967.0639 -7967.0639 286.22175 286.22175 23141.082 23141.082 -606.5415 -606.5415 Loop time of 13.915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.209 ns/day, 3.865 hours/ns, 71.865 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 | 13.706 | 13.706 | 13.706 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041348 | 0.041348 | 0.041348 | 0.0 | 0.30 Output | 9.2185e-05 | 9.2185e-05 | 9.2185e-05 | 0.0 | 0.00 Modify | 0.14498 | 0.14498 | 0.14498 | 0.0 | 1.04 Other | | 0.0225 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343064.0 ave 343064 max 343064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343064 Ave neighs/atom = 171.53200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969372612719, Press = 0.878806517365915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7893.1068 -7893.1068 -7967.0639 -7967.0639 286.22175 286.22175 23141.082 23141.082 -606.5415 -606.5415 69000 -7894.0389 -7894.0389 -7968.8902 -7968.8902 289.68229 289.68229 23144.607 23144.607 -1992.2036 -1992.2036 Loop time of 13.8987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.216 ns/day, 3.861 hours/ns, 71.949 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 | 13.69 | 13.69 | 13.69 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041216 | 0.041216 | 0.041216 | 0.0 | 0.30 Output | 8.5087e-05 | 8.5087e-05 | 8.5087e-05 | 0.0 | 0.00 Modify | 0.14482 | 0.14482 | 0.14482 | 0.0 | 1.04 Other | | 0.0222 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343190.0 ave 343190 max 343190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343190 Ave neighs/atom = 171.59500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983019405965, Press = 1.17040472585767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7894.0389 -7894.0389 -7968.8902 -7968.8902 289.68229 289.68229 23144.607 23144.607 -1992.2036 -1992.2036 70000 -7893.3494 -7893.3494 -7968.7944 -7968.7944 291.98032 291.98032 23157.86 23157.86 -1930.3536 -1930.3536 Loop time of 13.9132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.210 ns/day, 3.865 hours/ns, 71.874 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 | 13.704 | 13.704 | 13.704 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041401 | 0.041401 | 0.041401 | 0.0 | 0.30 Output | 8.7428e-05 | 8.7428e-05 | 8.7428e-05 | 0.0 | 0.00 Modify | 0.14508 | 0.14508 | 0.14508 | 0.0 | 1.04 Other | | 0.02254 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343156.0 ave 343156 max 343156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343156 Ave neighs/atom = 171.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.99116559131, Press = -0.527644750168923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7893.3494 -7893.3494 -7968.7944 -7968.7944 291.98032 291.98032 23157.86 23157.86 -1930.3536 -1930.3536 71000 -7894.426 -7894.426 -7969.7612 -7969.7612 291.55526 291.55526 23130.418 23130.418 -1793.2945 -1793.2945 Loop time of 13.8761 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.067 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 | 13.669 | 13.669 | 13.669 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041159 | 0.041159 | 0.041159 | 0.0 | 0.30 Output | 8.5487e-05 | 8.5487e-05 | 8.5487e-05 | 0.0 | 0.00 Modify | 0.14398 | 0.14398 | 0.14398 | 0.0 | 1.04 Other | | 0.02205 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343062.0 ave 343062 max 343062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343062 Ave neighs/atom = 171.53100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.022034457467, Press = -0.564228457950743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7894.426 -7894.426 -7969.7612 -7969.7612 291.55526 291.55526 23130.418 23130.418 -1793.2945 -1793.2945 72000 -7895.2822 -7895.2822 -7969.728 -7969.728 288.11283 288.11283 23124.723 23124.723 275.98481 275.98481 Loop time of 13.8873 on 1 procs for 1000 steps with 2000 atoms Performance: 6.221 ns/day, 3.858 hours/ns, 72.008 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 | 13.679 | 13.679 | 13.679 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041381 | 0.041381 | 0.041381 | 0.0 | 0.30 Output | 6.1315e-05 | 6.1315e-05 | 6.1315e-05 | 0.0 | 0.00 Modify | 0.14453 | 0.14453 | 0.14453 | 0.0 | 1.04 Other | | 0.02221 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 343144.0 ave 343144 max 343144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343144 Ave neighs/atom = 171.57200 Neighbor list builds = 0 Dangerous builds = 0 23127.6517714607 LAMMPS calculation completed