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 = 2.7947814 2.7947814 2.7947814 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 21829.4861432565 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_657255834688_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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 -8223.5721 -8223.5721 -8288.9838 -8288.9838 253.15 253.15 21829.486 21829.486 3200.619 3200.619 1000 -8193.497 -8193.497 -8259.42 -8259.42 255.12852 255.12852 22304.048 22304.048 -239.2991 -239.2991 Loop time of 14.2982 on 1 procs for 1000 steps with 2000 atoms Performance: 6.043 ns/day, 3.972 hours/ns, 69.939 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 | 14.007 | 14.007 | 14.007 | 0.0 | 97.97 Neigh | 0.042043 | 0.042043 | 0.042043 | 0.0 | 0.29 Comm | 0.04947 | 0.04947 | 0.04947 | 0.0 | 0.35 Output | 0.0002223 | 0.0002223 | 0.0002223 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 1.17 Other | | 0.03122 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5483.00 ave 5483 max 5483 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: 341858.0 ave 341858 max 341858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341858 Ave neighs/atom = 170.92900 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8193.497 -8193.497 -8259.42 -8259.42 255.12852 255.12852 22304.048 22304.048 -239.2991 -239.2991 2000 -8205.55 -8205.55 -8273.6252 -8273.6252 263.4583 263.4583 22255.945 22255.945 -48.903679 -48.903679 Loop time of 13.6411 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.308 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 | 13.416 | 13.416 | 13.416 | 0.0 | 98.35 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.15 Comm | 0.042103 | 0.042103 | 0.042103 | 0.0 | 0.31 Output | 9.5461e-05 | 9.5461e-05 | 9.5461e-05 | 0.0 | 0.00 Modify | 0.1405 | 0.1405 | 0.1405 | 0.0 | 1.03 Other | | 0.02192 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5482.00 ave 5482 max 5482 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: 346000.0 ave 346000 max 346000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346000 Ave neighs/atom = 173.00000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8205.55 -8205.55 -8273.6252 -8273.6252 263.4583 263.4583 22255.945 22255.945 -48.903679 -48.903679 3000 -8210.1948 -8210.1948 -8278.0008 -8278.0008 262.41604 262.41604 22213.834 22213.834 2164.8815 2164.8815 Loop time of 13.7023 on 1 procs for 1000 steps with 2000 atoms Performance: 6.306 ns/day, 3.806 hours/ns, 72.981 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 | 13.478 | 13.478 | 13.478 | 0.0 | 98.36 Neigh | 0.020564 | 0.020564 | 0.020564 | 0.0 | 0.15 Comm | 0.041711 | 0.041711 | 0.041711 | 0.0 | 0.30 Output | 0.00010915 | 0.00010915 | 0.00010915 | 0.0 | 0.00 Modify | 0.13996 | 0.13996 | 0.13996 | 0.0 | 1.02 Other | | 0.02176 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 350066.0 ave 350066 max 350066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350066 Ave neighs/atom = 175.03300 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8210.1948 -8210.1948 -8278.0008 -8278.0008 262.41604 262.41604 22213.834 22213.834 2164.8815 2164.8815 4000 -8215.5202 -8215.5202 -8282.4883 -8282.4883 259.17321 259.17321 22228.661 22228.661 -761.71461 -761.71461 Loop time of 13.6212 on 1 procs for 1000 steps with 2000 atoms Performance: 6.343 ns/day, 3.784 hours/ns, 73.415 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 | 13.418 | 13.418 | 13.418 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041573 | 0.041573 | 0.041573 | 0.0 | 0.31 Output | 6.1631e-05 | 6.1631e-05 | 6.1631e-05 | 0.0 | 0.00 Modify | 0.1402 | 0.1402 | 0.1402 | 0.0 | 1.03 Other | | 0.02167 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 350696.0 ave 350696 max 350696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350696 Ave neighs/atom = 175.34800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8215.5202 -8215.5202 -8282.4883 -8282.4883 259.17321 259.17321 22228.661 22228.661 -761.71461 -761.71461 5000 -8213.7423 -8213.7423 -8279.4284 -8279.4284 254.21176 254.21176 22239.052 22239.052 -534.85948 -534.85948 Loop time of 13.628 on 1 procs for 1000 steps with 2000 atoms Performance: 6.340 ns/day, 3.786 hours/ns, 73.378 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 | 13.424 | 13.424 | 13.424 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 0.31 Output | 7.7384e-05 | 7.7384e-05 | 7.7384e-05 | 0.0 | 0.00 Modify | 0.14076 | 0.14076 | 0.14076 | 0.0 | 1.03 Other | | 0.02179 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5542.00 ave 5542 max 5542 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: 350978.0 ave 350978 max 350978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350978 Ave neighs/atom = 175.48900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.348050499877, Press = 639.397556670967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8213.7423 -8213.7423 -8279.4284 -8279.4284 254.21176 254.21176 22239.052 22239.052 -534.85948 -534.85948 6000 -8216.8812 -8216.8812 -8282.6802 -8282.6802 254.64878 254.64878 22204.61 22204.61 1382.1886 1382.1886 Loop time of 13.6322 on 1 procs for 1000 steps with 2000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.356 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 | 13.424 | 13.424 | 13.424 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041603 | 0.041603 | 0.041603 | 0.0 | 0.31 Output | 4.8768e-05 | 4.8768e-05 | 4.8768e-05 | 0.0 | 0.00 Modify | 0.14441 | 0.14441 | 0.14441 | 0.0 | 1.06 Other | | 0.0217 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 350678.0 ave 350678 max 350678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350678 Ave neighs/atom = 175.33900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973324085502, Press = -18.6493864036441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8216.8812 -8216.8812 -8282.6802 -8282.6802 254.64878 254.64878 22204.61 22204.61 1382.1886 1382.1886 7000 -8215.8253 -8215.8253 -8281.2803 -8281.2803 253.31766 253.31766 22271.429 22271.429 -3312.4753 -3312.4753 Loop time of 13.6293 on 1 procs for 1000 steps with 2000 atoms Performance: 6.339 ns/day, 3.786 hours/ns, 73.371 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 | 13.422 | 13.422 | 13.422 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041586 | 0.041586 | 0.041586 | 0.0 | 0.31 Output | 6.0251e-05 | 6.0251e-05 | 6.0251e-05 | 0.0 | 0.00 Modify | 0.14424 | 0.14424 | 0.14424 | 0.0 | 1.06 Other | | 0.02163 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 351272.0 ave 351272 max 351272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351272 Ave neighs/atom = 175.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.035365695405, Press = 2.47222549286949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8215.8253 -8215.8253 -8281.2803 -8281.2803 253.31766 253.31766 22271.429 22271.429 -3312.4753 -3312.4753 8000 -8213.8841 -8213.8841 -8280.1392 -8280.1392 256.41376 256.41376 22214.468 22214.468 1094.8111 1094.8111 Loop time of 13.5826 on 1 procs for 1000 steps with 2000 atoms Performance: 6.361 ns/day, 3.773 hours/ns, 73.624 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 | 13.375 | 13.375 | 13.375 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041766 | 0.041766 | 0.041766 | 0.0 | 0.31 Output | 0.00015851 | 0.00015851 | 0.00015851 | 0.0 | 0.00 Modify | 0.14357 | 0.14357 | 0.14357 | 0.0 | 1.06 Other | | 0.02158 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 350266.0 ave 350266 max 350266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350266 Ave neighs/atom = 175.13300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.108093085831, Press = 9.07655967217418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8213.8841 -8213.8841 -8280.1392 -8280.1392 256.41376 256.41376 22214.468 22214.468 1094.8111 1094.8111 9000 -8216.3003 -8216.3003 -8280.6759 -8280.6759 249.14002 249.14002 22229.309 22229.309 -115.13154 -115.13154 Loop time of 13.6179 on 1 procs for 1000 steps with 2000 atoms Performance: 6.345 ns/day, 3.783 hours/ns, 73.433 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 | 13.411 | 13.411 | 13.411 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042038 | 0.042038 | 0.042038 | 0.0 | 0.31 Output | 6.4841e-05 | 6.4841e-05 | 6.4841e-05 | 0.0 | 0.00 Modify | 0.14363 | 0.14363 | 0.14363 | 0.0 | 1.05 Other | | 0.02156 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 351308.0 ave 351308 max 351308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351308 Ave neighs/atom = 175.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.047411638588, Press = 11.0299320860499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8216.3003 -8216.3003 -8280.6759 -8280.6759 249.14002 249.14002 22229.309 22229.309 -115.13154 -115.13154 10000 -8214.9485 -8214.9485 -8280.4238 -8280.4238 253.39617 253.39617 22225.094 22225.094 316.31153 316.31153 Loop time of 13.6396 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.316 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 | 13.432 | 13.432 | 13.432 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041809 | 0.041809 | 0.041809 | 0.0 | 0.31 Output | 8.8891e-05 | 8.8891e-05 | 8.8891e-05 | 0.0 | 0.00 Modify | 0.14418 | 0.14418 | 0.14418 | 0.0 | 1.06 Other | | 0.02171 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537.00 ave 5537 max 5537 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: 351282.0 ave 351282 max 351282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351282 Ave neighs/atom = 175.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.260985893254, Press = 2.60256728220948 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8214.9485 -8214.9485 -8280.4238 -8280.4238 253.39617 253.39617 22225.094 22225.094 316.31153 316.31153 11000 -8217.0012 -8217.0012 -8281.82 -8281.82 250.85555 250.85555 22188.743 22188.743 3107.4035 3107.4035 Loop time of 13.6175 on 1 procs for 1000 steps with 2000 atoms Performance: 6.345 ns/day, 3.783 hours/ns, 73.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.41 | 13.41 | 13.41 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041784 | 0.041784 | 0.041784 | 0.0 | 0.31 Output | 9.4073e-05 | 9.4073e-05 | 9.4073e-05 | 0.0 | 0.00 Modify | 0.14408 | 0.14408 | 0.14408 | 0.0 | 1.06 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: 5534.00 ave 5534 max 5534 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: 351194.0 ave 351194 max 351194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351194 Ave neighs/atom = 175.59700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180404949357, Press = 4.77206617495472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8217.0012 -8217.0012 -8281.82 -8281.82 250.85555 250.85555 22188.743 22188.743 3107.4035 3107.4035 12000 -8214.0761 -8214.0761 -8279.2928 -8279.2928 252.39541 252.39541 22252.899 22252.899 -1236.1232 -1236.1232 Loop time of 13.6232 on 1 procs for 1000 steps with 2000 atoms Performance: 6.342 ns/day, 3.784 hours/ns, 73.404 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 | 13.416 | 13.416 | 13.416 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041635 | 0.041635 | 0.041635 | 0.0 | 0.31 Output | 8.752e-05 | 8.752e-05 | 8.752e-05 | 0.0 | 0.00 Modify | 0.14397 | 0.14397 | 0.14397 | 0.0 | 1.06 Other | | 0.02152 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541.00 ave 5541 max 5541 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: 351702.0 ave 351702 max 351702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351702 Ave neighs/atom = 175.85100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465121341626, Press = -2.9802419834059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8214.0761 -8214.0761 -8279.2928 -8279.2928 252.39541 252.39541 22252.899 22252.899 -1236.1232 -1236.1232 13000 -8216.7801 -8216.7801 -8282.4405 -8282.4405 254.1128 254.1128 22220.367 22220.367 538.11433 538.11433 Loop time of 13.613 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.459 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 | 13.406 | 13.406 | 13.406 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041859 | 0.041859 | 0.041859 | 0.0 | 0.31 Output | 9.3487e-05 | 9.3487e-05 | 9.3487e-05 | 0.0 | 0.00 Modify | 0.14394 | 0.14394 | 0.14394 | 0.0 | 1.06 Other | | 0.02156 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350866.0 ave 350866 max 350866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350866 Ave neighs/atom = 175.43300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.637377327042, Press = 7.47834052363186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8216.7801 -8216.7801 -8282.4405 -8282.4405 254.1128 254.1128 22220.367 22220.367 538.11433 538.11433 14000 -8214.2174 -8214.2174 -8281.0875 -8281.0875 258.79413 258.79413 22242.412 22242.412 -1204.7546 -1204.7546 Loop time of 13.6241 on 1 procs for 1000 steps with 2000 atoms Performance: 6.342 ns/day, 3.784 hours/ns, 73.399 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 | 13.416 | 13.416 | 13.416 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041816 | 0.041816 | 0.041816 | 0.0 | 0.31 Output | 6.2563e-05 | 6.2563e-05 | 6.2563e-05 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 1.06 Other | | 0.02167 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 351472.0 ave 351472 max 351472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351472 Ave neighs/atom = 175.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381290106802, Press = 2.26400314009427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8214.2174 -8214.2174 -8281.0875 -8281.0875 258.79413 258.79413 22242.412 22242.412 -1204.7546 -1204.7546 15000 -8215.0623 -8215.0623 -8280.8833 -8280.8833 254.73407 254.73407 22232.741 22232.741 252.7748 252.7748 Loop time of 13.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.354 ns/day, 3.777 hours/ns, 73.543 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 | 13.39 | 13.39 | 13.39 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041766 | 0.041766 | 0.041766 | 0.0 | 0.31 Output | 9.108e-05 | 9.108e-05 | 9.108e-05 | 0.0 | 0.00 Modify | 0.1443 | 0.1443 | 0.1443 | 0.0 | 1.06 Other | | 0.0217 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529.00 ave 5529 max 5529 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: 350672.0 ave 350672 max 350672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350672 Ave neighs/atom = 175.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.339957466343, Press = 4.39251971440533 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8215.0623 -8215.0623 -8280.8833 -8280.8833 254.73407 254.73407 22232.741 22232.741 252.7748 252.7748 16000 -8215.3985 -8215.3985 -8280.2474 -8280.2474 250.97198 250.97198 22248.597 22248.597 -1486.3278 -1486.3278 Loop time of 13.6233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.342 ns/day, 3.784 hours/ns, 73.404 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 | 13.416 | 13.416 | 13.416 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041425 | 0.041425 | 0.041425 | 0.0 | 0.30 Output | 6.0907e-05 | 6.0907e-05 | 6.0907e-05 | 0.0 | 0.00 Modify | 0.14395 | 0.14395 | 0.14395 | 0.0 | 1.06 Other | | 0.02164 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5542.00 ave 5542 max 5542 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: 351318.0 ave 351318 max 351318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351318 Ave neighs/atom = 175.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.524672870601, Press = -1.13467966359554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8215.3985 -8215.3985 -8280.2474 -8280.2474 250.97198 250.97198 22248.597 22248.597 -1486.3278 -1486.3278 17000 -8214.3595 -8214.3595 -8279.5202 -8279.5202 252.17891 252.17891 22203.606 22203.606 2848.8306 2848.8306 Loop time of 13.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.398 | 13.398 | 13.398 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041645 | 0.041645 | 0.041645 | 0.0 | 0.31 Output | 7.9623e-05 | 7.9623e-05 | 7.9623e-05 | 0.0 | 0.00 Modify | 0.1437 | 0.1437 | 0.1437 | 0.0 | 1.06 Other | | 0.02147 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 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: 350952.0 ave 350952 max 350952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350952 Ave neighs/atom = 175.47600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462963431548, Press = 3.22607160081283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8214.3595 -8214.3595 -8279.5202 -8279.5202 252.17891 252.17891 22203.606 22203.606 2848.8306 2848.8306 18000 -8216.4784 -8216.4784 -8283.7391 -8283.7391 260.3059 260.3059 22233.699 22233.699 -867.28759 -867.28759 Loop time of 13.6125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.462 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 | 13.405 | 13.405 | 13.405 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041912 | 0.041912 | 0.041912 | 0.0 | 0.31 Output | 6.3414e-05 | 6.3414e-05 | 6.3414e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 1.06 Other | | 0.02158 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541.00 ave 5541 max 5541 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: 351662.0 ave 351662 max 351662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351662 Ave neighs/atom = 175.83100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.656288726096, Press = -2.37395206071949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8216.4784 -8216.4784 -8283.7391 -8283.7391 260.3059 260.3059 22233.699 22233.699 -867.28759 -867.28759 19000 -8214.2324 -8214.2324 -8279.1737 -8279.1737 251.32955 251.32955 22191.732 22191.732 3786.2814 3786.2814 Loop time of 13.6035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.510 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 | 13.396 | 13.396 | 13.396 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041901 | 0.041901 | 0.041901 | 0.0 | 0.31 Output | 6.3054e-05 | 6.3054e-05 | 6.3054e-05 | 0.0 | 0.00 Modify | 0.14384 | 0.14384 | 0.14384 | 0.0 | 1.06 Other | | 0.02167 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 351408.0 ave 351408 max 351408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351408 Ave neighs/atom = 175.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.58227085379, Press = 5.45092269330314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8214.2324 -8214.2324 -8279.1737 -8279.1737 251.32955 251.32955 22191.732 22191.732 3786.2814 3786.2814 20000 -8216.8486 -8216.8486 -8282.1322 -8282.1322 252.6542 252.6542 22255.201 22255.201 -2729.7878 -2729.7878 Loop time of 13.6179 on 1 procs for 1000 steps with 2000 atoms Performance: 6.345 ns/day, 3.783 hours/ns, 73.433 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 | 13.411 | 13.411 | 13.411 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041656 | 0.041656 | 0.041656 | 0.0 | 0.31 Output | 6.1016e-05 | 6.1016e-05 | 6.1016e-05 | 0.0 | 0.00 Modify | 0.14396 | 0.14396 | 0.14396 | 0.0 | 1.06 Other | | 0.02172 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5540.00 ave 5540 max 5540 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: 351886.0 ave 351886 max 351886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351886 Ave neighs/atom = 175.94300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394164874389, Press = -1.83661686817489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8216.8486 -8216.8486 -8282.1322 -8282.1322 252.6542 252.6542 22255.201 22255.201 -2729.7878 -2729.7878 21000 -8216.1006 -8216.1006 -8281.7798 -8281.7798 254.18546 254.18546 22219.806 22219.806 -29.025831 -29.025831 Loop time of 13.6118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.466 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 | 13.404 | 13.404 | 13.404 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04193 | 0.04193 | 0.04193 | 0.0 | 0.31 Output | 6.3552e-05 | 6.3552e-05 | 6.3552e-05 | 0.0 | 0.00 Modify | 0.14385 | 0.14385 | 0.14385 | 0.0 | 1.06 Other | | 0.0216 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 350956.0 ave 350956 max 350956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350956 Ave neighs/atom = 175.47800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.315536269925, Press = 1.53877505299587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8216.1006 -8216.1006 -8281.7798 -8281.7798 254.18546 254.18546 22219.806 22219.806 -29.025831 -29.025831 22000 -8215.9617 -8215.9617 -8280.1366 -8280.1366 248.36336 248.36336 22245.579 22245.579 -897.77249 -897.77249 Loop time of 13.5956 on 1 procs for 1000 steps with 2000 atoms Performance: 6.355 ns/day, 3.777 hours/ns, 73.553 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 | 13.389 | 13.389 | 13.389 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041608 | 0.041608 | 0.041608 | 0.0 | 0.31 Output | 9.0358e-05 | 9.0358e-05 | 9.0358e-05 | 0.0 | 0.00 Modify | 0.14379 | 0.14379 | 0.14379 | 0.0 | 1.06 Other | | 0.02159 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 351362.0 ave 351362 max 351362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351362 Ave neighs/atom = 175.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216566053465, Press = 1.65864394569511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8215.9617 -8215.9617 -8280.1366 -8280.1366 248.36336 248.36336 22245.579 22245.579 -897.77249 -897.77249 23000 -8216.0167 -8216.0167 -8281.1188 -8281.1188 251.95165 251.95165 22209.711 22209.711 1658.358 1658.358 Loop time of 13.6001 on 1 procs for 1000 steps with 2000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.529 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 | 13.393 | 13.393 | 13.393 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041691 | 0.041691 | 0.041691 | 0.0 | 0.31 Output | 6.4079e-05 | 6.4079e-05 | 6.4079e-05 | 0.0 | 0.00 Modify | 0.14393 | 0.14393 | 0.14393 | 0.0 | 1.06 Other | | 0.02156 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 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: 350892.0 ave 350892 max 350892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350892 Ave neighs/atom = 175.44600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182713644314, Press = 1.00047022538329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8216.0167 -8216.0167 -8281.1188 -8281.1188 251.95165 251.95165 22209.711 22209.711 1658.358 1658.358 24000 -8214.4279 -8214.4279 -8280.6639 -8280.6639 256.34004 256.34004 22253.106 22253.106 -1955.2907 -1955.2907 Loop time of 13.5979 on 1 procs for 1000 steps with 2000 atoms Performance: 6.354 ns/day, 3.777 hours/ns, 73.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.391 | 13.391 | 13.391 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041588 | 0.041588 | 0.041588 | 0.0 | 0.31 Output | 6.2595e-05 | 6.2595e-05 | 6.2595e-05 | 0.0 | 0.00 Modify | 0.14368 | 0.14368 | 0.14368 | 0.0 | 1.06 Other | | 0.02148 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 351744.0 ave 351744 max 351744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351744 Ave neighs/atom = 175.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051642249156, Press = -0.748824692904117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8214.4279 -8214.4279 -8280.6639 -8280.6639 256.34004 256.34004 22253.106 22253.106 -1955.2907 -1955.2907 25000 -8217.1414 -8217.1414 -8281.8764 -8281.8764 250.53107 250.53107 22194.311 22194.311 2384.5017 2384.5017 Loop time of 13.587 on 1 procs for 1000 steps with 2000 atoms Performance: 6.359 ns/day, 3.774 hours/ns, 73.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.385 | 13.385 | 13.385 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040816 | 0.040816 | 0.040816 | 0.0 | 0.30 Output | 6.3022e-05 | 6.3022e-05 | 6.3022e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 1.03 Other | | 0.02099 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 351122.0 ave 351122 max 351122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351122 Ave neighs/atom = 175.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015164640294, Press = 5.8645289698306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8217.1414 -8217.1414 -8281.8764 -8281.8764 250.53107 250.53107 22194.311 22194.311 2384.5017 2384.5017 26000 -8213.3863 -8213.3863 -8279.2103 -8279277.208 278.75763 278.75763 22229.506 22229.506 77.613594 77.613594 Loop time of 13.5712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.366 ns/day, 3.770 hours/ns, 73.685 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 | 13.366 | 13.366 | 13.366 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041273 | 0.041273 | 0.041273 | 0.0 | 0.30 Output | 0.00045608 | 0.00045608 | 0.00045608 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 1.05 Other | | 0.02143 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 351400.0 ave 351400 max 351400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351400 Ave neighs/atom = 175.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453604588067, Press = -3.21313166590707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8205.1795 -8205.1795 -8277.208 -8277.208 278.75763 278.75763 22229.506 22229.506 77.613594 77.613594 27000 -8207.4769 -8207.4769 -8278.8798 -8278.8798 276.33668 276.33668 22207.917 22207.917 1468.0589 1468.0589 Loop time of 13.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.359 ns/day, 3.774 hours/ns, 73.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041417 | 0.041417 | 0.041417 | 0.0 | 0.30 Output | 8.7764e-05 | 8.7764e-05 | 8.7764e-05 | 0.0 | 0.00 Modify | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.05 Other | | 0.02139 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 350830.0 ave 350830 max 350830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350830 Ave neighs/atom = 175.41500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471558948931, Press = -0.09245105326251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8207.4769 -8207.4769 -8278.8798 -8278.8798 276.33668 276.33668 22207.917 22207.917 1468.0589 1468.0589 28000 -8206.1448 -8206.1448 -8277.743 -8277.743 277.09244 277.09244 22265.418 22265.418 -3060.631 -3060.631 Loop time of 13.5772 on 1 procs for 1000 steps with 2000 atoms Performance: 6.364 ns/day, 3.771 hours/ns, 73.653 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 | 13.373 | 13.373 | 13.373 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041172 | 0.041172 | 0.041172 | 0.0 | 0.30 Output | 5.5648e-05 | 5.5648e-05 | 5.5648e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 1.04 Other | | 0.0213 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 351414.0 ave 351414 max 351414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351414 Ave neighs/atom = 175.70700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443655531791, Press = -3.26067403865875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8206.1448 -8206.1448 -8277.743 -8277.743 277.09244 277.09244 22265.418 22265.418 -3060.631 -3060.631 29000 -8210.3327 -8210.3327 -8279.1919 -8279.1919 266.49235 266.49235 22222.391 22222.391 -138.19149 -138.19149 Loop time of 13.5149 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.992 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 | 13.316 | 13.316 | 13.316 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 0.30 Output | 5.3381e-05 | 5.3381e-05 | 5.3381e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 1.02 Other | | 0.02036 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 350394.0 ave 350394 max 350394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350394 Ave neighs/atom = 175.19700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377534496617, Press = -1.9218465014996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8210.3327 -8210.3327 -8279.1919 -8279.1919 266.49235 266.49235 22222.391 22222.391 -138.19149 -138.19149 30000 -8206.1026 -8206.1026 -8276.3634 -8276.3634 271.9164 271.9164 22251.992 22251.992 -1008.7934 -1008.7934 Loop time of 13.5308 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.905 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 | 13.331 | 13.331 | 13.331 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040703 | 0.040703 | 0.040703 | 0.0 | 0.30 Output | 5.4854e-05 | 5.4854e-05 | 5.4854e-05 | 0.0 | 0.00 Modify | 0.13821 | 0.13821 | 0.13821 | 0.0 | 1.02 Other | | 0.02037 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 350930.0 ave 350930 max 350930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350930 Ave neighs/atom = 175.46500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272323486723, Press = -2.38465322509907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8206.1026 -8206.1026 -8276.3634 -8276.3634 271.9164 271.9164 22251.992 22251.992 -1008.7934 -1008.7934 31000 -8210.7109 -8210.7109 -8280.4393 -8280.4393 269.85581 269.85581 22204.547 22204.547 535.75685 535.75685 Loop time of 13.5083 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.029 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 | 13.309 | 13.309 | 13.309 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04068 | 0.04068 | 0.04068 | 0.0 | 0.30 Output | 5.5816e-05 | 5.5816e-05 | 5.5816e-05 | 0.0 | 0.00 Modify | 0.13787 | 0.13787 | 0.13787 | 0.0 | 1.02 Other | | 0.02036 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 350598.0 ave 350598 max 350598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350598 Ave neighs/atom = 175.29900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.209313090934, Press = -3.4761135729655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8210.7109 -8210.7109 -8280.4393 -8280.4393 269.85581 269.85581 22204.547 22204.547 535.75685 535.75685 32000 -8207.903 -8207.903 -8277.6919 -8277.6919 270.09027 270.09027 22212.484 22212.484 1353.986 1353.986 Loop time of 13.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.756 hours/ns, 73.950 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 | 13.324 | 13.324 | 13.324 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 0.30 Output | 9.3027e-05 | 9.3027e-05 | 9.3027e-05 | 0.0 | 0.00 Modify | 0.13807 | 0.13807 | 0.13807 | 0.0 | 1.02 Other | | 0.02034 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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: 351524.0 ave 351524 max 351524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351524 Ave neighs/atom = 175.76200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.202540684025, Press = 1.04808926096579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8207.903 -8207.903 -8277.6919 -8277.6919 270.09027 270.09027 22212.484 22212.484 1353.986 1353.986 33000 -8208.4139 -8208.4139 -8279.7837 -8279.7837 276.20868 276.20868 22278.302 22278.302 -4471.1494 -4471.1494 Loop time of 13.5238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.325 | 13.325 | 13.325 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040565 | 0.040565 | 0.040565 | 0.0 | 0.30 Output | 5.5065e-05 | 5.5065e-05 | 5.5065e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.02031 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 351190.0 ave 351190 max 351190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351190 Ave neighs/atom = 175.59500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21955107635, Press = 0.704548680971595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8208.4139 -8208.4139 -8279.7837 -8279.7837 276.20868 276.20868 22278.302 22278.302 -4471.1494 -4471.1494 34000 -8204.5391 -8204.5391 -8277.0113 -8277.0113 280.47488 280.47488 22248.096 22248.096 -821.09349 -821.09349 Loop time of 13.5147 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.994 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 | 13.316 | 13.316 | 13.316 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 0.30 Output | 5.7825e-05 | 5.7825e-05 | 5.7825e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 1.02 Other | | 0.02033 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 350224.0 ave 350224 max 350224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350224 Ave neighs/atom = 175.11200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.278281522083, Press = -3.7375798406413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8204.5391 -8204.5391 -8277.0113 -8277.0113 280.47488 280.47488 22248.096 22248.096 -821.09349 -821.09349 35000 -8205.7779 -8205.7779 -8276.5165 -8276.5165 273.76543 273.76543 22227.539 22227.539 495.73644 495.73644 Loop time of 13.5234 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.757 hours/ns, 73.946 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 | 13.324 | 13.324 | 13.324 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040632 | 0.040632 | 0.040632 | 0.0 | 0.30 Output | 5.5041e-05 | 5.5041e-05 | 5.5041e-05 | 0.0 | 0.00 Modify | 0.13809 | 0.13809 | 0.13809 | 0.0 | 1.02 Other | | 0.02042 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529.00 ave 5529 max 5529 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: 350670.0 ave 350670 max 350670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350670 Ave neighs/atom = 175.33500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239668344063, Press = -1.10999192839812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8205.7779 -8205.7779 -8276.5165 -8276.5165 273.76543 273.76543 22227.539 22227.539 495.73644 495.73644 36000 -8210.9271 -8210.9271 -8280.4135 -8280.4135 268.91926 268.91926 22244.768 22244.768 -2568.7046 -2568.7046 Loop time of 13.5072 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.034 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 | 13.308 | 13.308 | 13.308 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040961 | 0.040961 | 0.040961 | 0.0 | 0.30 Output | 9.2594e-05 | 9.2594e-05 | 9.2594e-05 | 0.0 | 0.00 Modify | 0.13807 | 0.13807 | 0.13807 | 0.0 | 1.02 Other | | 0.02035 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 350970.0 ave 350970 max 350970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350970 Ave neighs/atom = 175.48500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200641726136, Press = -0.734488413279429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8210.9271 -8210.9271 -8280.4135 -8280.4135 268.91926 268.91926 22244.768 22244.768 -2568.7046 -2568.7046 37000 -8206.0378 -8206.0378 -8277.5143 -8277.5143 276.62141 276.62141 22238.043 22238.043 -194.50079 -194.50079 Loop time of 13.5058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.042 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 | 13.307 | 13.307 | 13.307 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 0.30 Output | 5.9545e-05 | 5.9545e-05 | 5.9545e-05 | 0.0 | 0.00 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.02 Other | | 0.02032 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 350758.0 ave 350758 max 350758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350758 Ave neighs/atom = 175.37900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.164069554557, Press = -4.18071843784866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8206.0378 -8206.0378 -8277.5143 -8277.5143 276.62141 276.62141 22238.043 22238.043 -194.50079 -194.50079 38000 -8208.6289 -8208.6289 -8278.9149 -8278.9149 272.01416 272.01416 22191.144 22191.144 2503.7241 2503.7241 Loop time of 13.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.010 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 | 13.313 | 13.313 | 13.313 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 0.30 Output | 5.6993e-05 | 5.6993e-05 | 5.6993e-05 | 0.0 | 0.00 Modify | 0.13808 | 0.13808 | 0.13808 | 0.0 | 1.02 Other | | 0.0203 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 350962.0 ave 350962 max 350962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350962 Ave neighs/atom = 175.48100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.100718403118, Press = -0.335719924031037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8208.6289 -8208.6289 -8278.9149 -8278.9149 272.01416 272.01416 22191.144 22191.144 2503.7241 2503.7241 39000 -8208.1776 -8208.1776 -8277.9235 -8277.9235 269.92391 269.92391 22256.473 22256.473 -2204.5364 -2204.5364 Loop time of 13.5267 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.757 hours/ns, 73.928 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 | 13.328 | 13.328 | 13.328 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.30 Output | 5.3652e-05 | 5.3652e-05 | 5.3652e-05 | 0.0 | 0.00 Modify | 0.13812 | 0.13812 | 0.13812 | 0.0 | 1.02 Other | | 0.02039 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533.00 ave 5533 max 5533 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: 351462.0 ave 351462 max 351462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351462 Ave neighs/atom = 175.73100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12776572696, Press = 0.80815690233906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8208.1776 -8208.1776 -8277.9235 -8277.9235 269.92391 269.92391 22256.473 22256.473 -2204.5364 -2204.5364 40000 -8207.0366 -8207.0366 -8278.2971 -8278.2971 275.78556 275.78556 22236.43 22236.43 -973.23804 -973.23804 Loop time of 13.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.756 hours/ns, 73.965 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 | 13.321 | 13.321 | 13.321 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 0.30 Output | 7.1037e-05 | 7.1037e-05 | 7.1037e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 1.02 Other | | 0.02031 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 350606.0 ave 350606 max 350606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350606 Ave neighs/atom = 175.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.114709146737, Press = -1.89376480597272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8207.0366 -8207.0366 -8278.2971 -8278.2971 275.78556 275.78556 22236.43 22236.43 -973.23804 -973.23804 41000 -8206.0801 -8206.0801 -8276.7963 -8276.7963 273.67909 273.67909 22227.691 22227.691 360.51111 360.51111 Loop time of 13.5201 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.756 hours/ns, 73.964 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 | 13.321 | 13.321 | 13.321 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04055 | 0.04055 | 0.04055 | 0.0 | 0.30 Output | 5.5661e-05 | 5.5661e-05 | 5.5661e-05 | 0.0 | 0.00 Modify | 0.13785 | 0.13785 | 0.13785 | 0.0 | 1.02 Other | | 0.02025 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 350608.0 ave 350608 max 350608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350608 Ave neighs/atom = 175.30400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039629647627, Press = -1.05445162319357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8206.0801 -8206.0801 -8276.7963 -8276.7963 273.67909 273.67909 22227.691 22227.691 360.51111 360.51111 42000 -8209.4083 -8209.4083 -8278.3208 -8278.3208 266.69853 266.69853 22217.559 22217.559 795.29009 795.29009 Loop time of 13.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.014 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 | 13.312 | 13.312 | 13.312 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040679 | 0.040679 | 0.040679 | 0.0 | 0.30 Output | 5.2926e-05 | 5.2926e-05 | 5.2926e-05 | 0.0 | 0.00 Modify | 0.13808 | 0.13808 | 0.13808 | 0.0 | 1.02 Other | | 0.02035 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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: 351082.0 ave 351082 max 351082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351082 Ave neighs/atom = 175.54100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022881320075, Press = -2.17427933548103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8209.4083 -8209.4083 -8278.3208 -8278.3208 266.69853 266.69853 22217.559 22217.559 795.29009 795.29009 43000 -8205.5855 -8205.5855 -8276.1996 -8276.1996 273.28376 273.28376 22195.553 22195.553 3025.4686 3025.4686 Loop time of 13.5087 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.026 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 | 13.309 | 13.309 | 13.309 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040563 | 0.040563 | 0.040563 | 0.0 | 0.30 Output | 5.5976e-05 | 5.5976e-05 | 5.5976e-05 | 0.0 | 0.00 Modify | 0.13823 | 0.13823 | 0.13823 | 0.0 | 1.02 Other | | 0.02036 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5542.00 ave 5542 max 5542 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: 351190.0 ave 351190 max 351190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351190 Ave neighs/atom = 175.59500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968804467121, Press = -0.820533553834127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8205.5855 -8205.5855 -8276.1996 -8276.1996 273.28376 273.28376 22195.553 22195.553 3025.4686 3025.4686 44000 -8207.1535 -8207.1535 -8277.3457 -8277.3457 271.65122 271.65122 22249.512 22249.512 -1341.0754 -1341.0754 Loop time of 13.5073 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.034 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 | 13.308 | 13.308 | 13.308 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04051 | 0.04051 | 0.04051 | 0.0 | 0.30 Output | 5.4043e-05 | 5.4043e-05 | 5.4043e-05 | 0.0 | 0.00 Modify | 0.13829 | 0.13829 | 0.13829 | 0.0 | 1.02 Other | | 0.02044 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545.00 ave 5545 max 5545 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: 351378.0 ave 351378 max 351378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351378 Ave neighs/atom = 175.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929757873638, Press = 0.341643897083453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8207.1535 -8207.1535 -8277.3457 -8277.3457 271.65122 271.65122 22249.512 22249.512 -1341.0754 -1341.0754 45000 -8203.3023 -8203.3023 -8277.61 -8277.61 287.57882 287.57882 22252.047 22252.047 -1634.1549 -1634.1549 Loop time of 13.5221 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.953 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 | 13.323 | 13.323 | 13.323 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 0.30 Output | 7.8142e-05 | 7.8142e-05 | 7.8142e-05 | 0.0 | 0.00 Modify | 0.13835 | 0.13835 | 0.13835 | 0.0 | 1.02 Other | | 0.02039 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 350670.0 ave 350670 max 350670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350670 Ave neighs/atom = 175.33500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943716967634, Press = -2.0394643003431 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8203.3023 -8203.3023 -8277.61 -8277.61 287.57882 287.57882 22252.047 22252.047 -1634.1549 -1634.1549 46000 -8207.4886 -8207.4886 -8277.9775 -8277.9775 272.79908 272.79908 22197.967 22197.967 2579.4918 2579.4918 Loop time of 13.5047 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.048 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 | 13.305 | 13.305 | 13.305 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 0.30 Output | 5.443e-05 | 5.443e-05 | 5.443e-05 | 0.0 | 0.00 Modify | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.02 Other | | 0.02037 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529.00 ave 5529 max 5529 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: 350450.0 ave 350450 max 350450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350450 Ave neighs/atom = 175.22500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983037257352, Press = -1.07988628390577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8207.4886 -8207.4886 -8277.9775 -8277.9775 272.79908 272.79908 22197.967 22197.967 2579.4918 2579.4918 47000 -8209.1431 -8209.1431 -8280.0516 -8280.0516 274.4233 274.4233 22229.762 22229.762 -1175.6736 -1175.6736 Loop time of 13.5272 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.925 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 | 13.328 | 13.328 | 13.328 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 0.30 Output | 5.5567e-05 | 5.5567e-05 | 5.5567e-05 | 0.0 | 0.00 Modify | 0.13823 | 0.13823 | 0.13823 | 0.0 | 1.02 Other | | 0.02037 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541.00 ave 5541 max 5541 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: 351564.0 ave 351564 max 351564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351564 Ave neighs/atom = 175.78200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022573868083, Press = 0.212842623665796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8209.1431 -8209.1431 -8280.0516 -8280.0516 274.4233 274.4233 22229.762 22229.762 -1175.6736 -1175.6736 48000 -8205.4928 -8205.4928 -8276.5372 -8276.5372 274.9489 274.9489 22254.32 22254.32 -1635.0408 -1635.0408 Loop time of 13.5102 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | a| avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.321 | 13.321 | 13.321 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040506 | 0.040506 | 0.040506 | 0.0 | 0.30 Output | 5.503e-05 | 5.503e-05 | 5.503e-05 | 0.0 | 0.00 Modify | 0.13829 | 0.13829 | 0.13829 | 0.0 | 1.02 Other | | 0.02086 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 349556.0 ave 349556 max 349556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349556 Ave neighs/atom = 174.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.512419266042, Press = -0.962527232198549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8192.392 -8192.392 -8269.0066 -8269.0066 296.5063 296.5063 22275.411 22275.411 -728.95229 -728.95229 49000 -8196.6604 -8196.6604 -8271.1275 -8271.1275 288.19515 288.19515 22235.414 22235.414 1152.8863 1152.8863 Loop time of 13.5157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.988 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 | 13.316 | 13.316 | 13.316 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 0.30 Output | 4.473e-05 | 4.473e-05 | 4.473e-05 | 0.0 | 0.00 Modify | 0.13837 | 0.13837 | 0.13837 | 0.0 | 1.02 Other | | 0.0208 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349542.0 ave 349542 max 349542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349542 Ave neighs/atom = 174.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.467857959916, Press = 0.912563043155498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8196.6604 -8196.6604 -8271.1275 -8271.1275 288.19515 288.19515 22235.414 22235.414 1152.8863 1152.8863 50000 -8191.418 -8191.418 -8266.8903 -8266.8903 292.08578 292.08578 22282.969 22282.969 -640.62412 -640.62412 Loop time of 13.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.938 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 | 13.325 | 13.325 | 13.325 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040602 | 0.040602 | 0.040602 | 0.0 | 0.30 Output | 5.837e-05 | 5.837e-05 | 5.837e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.02 Other | | 0.02081 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 350014.0 ave 350014 max 350014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350014 Ave neighs/atom = 175.00700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.457995241885, Press = -0.817538659955015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8191.418 -8191.418 -8266.8903 -8266.8903 292.08578 292.08578 22282.969 22282.969 -640.62412 -640.62412 51000 -8189.7931 -8189.7931 -8266.6006 -8266.6006 297.2531 297.2531 22271.959 22271.959 56.449603 56.449603 Loop time of 13.5097 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.021 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 | 13.31 | 13.31 | 13.31 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04088 | 0.04088 | 0.04088 | 0.0 | 0.30 Output | 4.2989e-05 | 4.2989e-05 | 4.2989e-05 | 0.0 | 0.00 Modify | 0.13836 | 0.13836 | 0.13836 | 0.0 | 1.02 Other | | 0.02082 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349282.0 ave 349282 max 349282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349282 Ave neighs/atom = 174.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.485028073376, Press = -1.03015538585989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8189.7931 -8189.7931 -8266.6006 -8266.6006 297.2531 297.2531 22271.959 22271.959 56.449603 56.449603 52000 -8191.443 -8191.443 -8268.7076 -8268.7076 299.02173 299.02173 22263.553 22263.553 5.2431304 5.2431304 Loop time of 13.5029 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.751 hours/ns, 74.058 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 | 13.303 | 13.303 | 13.303 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040702 | 0.040702 | 0.040702 | 0.0 | 0.30 Output | 4.2894e-05 | 4.2894e-05 | 4.2894e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 1.02 Other | | 0.02077 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 349246.0 ave 349246 max 349246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349246 Ave neighs/atom = 174.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.509837764783, Press = -0.57600393412249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8191.443 -8191.443 -8268.7076 -8268.7076 299.02173 299.02173 22263.553 22263.553 5.2431304 5.2431304 53000 -8193.9684 -8193.9684 -8269.6494 -8269.6494 292.89359 292.89359 22274.971 22274.971 -1119.2053 -1119.2053 Loop time of 13.5167 on 1 procs for 1000 steps with 2000 atoms Performance: 6.392 ns/day, 3.755 hours/ns, 73.983 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 | 13.317 | 13.317 | 13.317 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040411 | 0.040411 | 0.040411 | 0.0 | 0.30 Output | 4.3141e-05 | 4.3141e-05 | 4.3141e-05 | 0.0 | 0.00 Modify | 0.13833 | 0.13833 | 0.13833 | 0.0 | 1.02 Other | | 0.02075 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5502.00 ave 5502 max 5502 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: 349666.0 ave 349666 max 349666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349666 Ave neighs/atom = 174.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.483685401107, Press = -0.750412392573233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8193.9684 -8193.9684 -8269.6494 -8269.6494 292.89359 292.89359 22274.971 22274.971 -1119.2053 -1119.2053 54000 -8193.28 -8193.28 -8268.9513 -8268.9513 292.85559 292.85559 22271.839 22271.839 -335.02844 -335.02844 Loop time of 13.5012 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.750 hours/ns, 74.067 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 | 13.301 | 13.301 | 13.301 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04077 | 0.04077 | 0.04077 | 0.0 | 0.30 Output | 5.5306e-05 | 5.5306e-05 | 5.5306e-05 | 0.0 | 0.00 Modify | 0.13829 | 0.13829 | 0.13829 | 0.0 | 1.02 Other | | 0.02079 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349410.0 ave 349410 max 349410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349410 Ave neighs/atom = 174.70500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.538118717643, Press = -2.00918967604565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8193.28 -8193.28 -8268.9513 -8268.9513 292.85559 292.85559 22271.839 22271.839 -335.02844 -335.02844 55000 -8190.1366 -8190.1366 -8268.6195 -8268.6195 303.73693 303.73693 22286.918 22286.918 -1216.5248 -1216.5248 Loop time of 13.4889 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.135 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 | 13.289 | 13.289 | 13.289 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040637 | 0.040637 | 0.040637 | 0.0 | 0.30 Output | 6.0795e-05 | 6.0795e-05 | 6.0795e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 1.02 Other | | 0.0207 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 349334.0 ave 349334 max 349334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349334 Ave neighs/atom = 174.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.576134590411, Press = -1.38353594744626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8190.1366 -8190.1366 -8268.6195 -8268.6195 303.73693 303.73693 22286.918 22286.918 -1216.5248 -1216.5248 56000 -8195.7098 -8195.7098 -8269.8192 -8269.8192 286.81104 286.81104 22263.322 22263.322 -448.36871 -448.36871 Loop time of 13.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.972 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 | 13.319 | 13.319 | 13.319 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040738 | 0.040738 | 0.040738 | 0.0 | 0.30 Output | 4.5288e-05 | 4.5288e-05 | 4.5288e-05 | 0.0 | 0.00 Modify | 0.13806 | 0.13806 | 0.13806 | 0.0 | 1.02 Other | | 0.02066 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 348976.0 ave 348976 max 348976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348976 Ave neighs/atom = 174.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.621572936428, Press = -1.78463246266993 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8195.7098 -8195.7098 -8269.8192 -8269.8192 286.81104 286.81104 22263.322 22263.322 -448.36871 -448.36871 57000 -8193.3343 -8193.3343 -8268.2004 -8268.2004 289.73951 289.73951 22272.601 22272.601 -383.7757 -383.7757 Loop time of 13.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.042 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 | 13.306 | 13.306 | 13.306 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040753 | 0.040753 | 0.040753 | 0.0 | 0.30 Output | 4.2358e-05 | 4.2358e-05 | 4.2358e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 1.02 Other | | 0.02083 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 349562.0 ave 349562 max 349562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349562 Ave neighs/atom = 174.78100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640709032712, Press = -1.07668057198034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8193.3343 -8193.3343 -8268.2004 -8268.2004 289.73951 289.73951 22272.601 22272.601 -383.7757 -383.7757 58000 -8194.9957 -8194.9957 -8271.3853 -8271.3853 295.63578 295.63578 22266.728 22266.728 -1178.7165 -1178.7165 Loop time of 13.5185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.973 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 | 13.318 | 13.318 | 13.318 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040981 | 0.040981 | 0.040981 | 0.0 | 0.30 Output | 4.1971e-05 | 4.1971e-05 | 4.1971e-05 | 0.0 | 0.00 Modify | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.02 Other | | 0.02082 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 349416.0 ave 349416 max 349416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349416 Ave neighs/atom = 174.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636653623012, Press = -2.76960672362463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8194.9957 -8194.9957 -8271.3853 -8271.3853 295.63578 295.63578 22266.728 22266.728 -1178.7165 -1178.7165 59000 -8193.4234 -8193.4234 -8269.6508 -8269.6508 295.00777 295.00777 22257.817 22257.817 614.19682 614.19682 Loop time of 13.5226 on 1 procs for 1000 steps with 2000 atoms Performance: 6.389 ns/day, 3.756 hours/ns, 73.950 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 | 13.323 | 13.323 | 13.323 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040644 | 0.040644 | 0.040644 | 0.0 | 0.30 Output | 5.9581e-05 | 5.9581e-05 | 5.9581e-05 | 0.0 | 0.00 Modify | 0.13829 | 0.13829 | 0.13829 | 0.0 | 1.02 Other | | 0.02073 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 349246.0 ave 349246 max 349246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349246 Ave neighs/atom = 174.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659443826023, Press = -1.79172949111614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8193.4234 -8193.4234 -8269.6508 -8269.6508 295.00777 295.00777 22257.817 22257.817 614.19682 614.19682 60000 -8191.7498 -8191.7498 -8266.882 -8266.882 290.76902 290.76902 22245.432 22245.432 2066.8428 2066.8428 Loop time of 13.496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.096 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 | 13.296 | 13.296 | 13.296 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040764 | 0.040764 | 0.040764 | 0.0 | 0.30 Output | 4.2908e-05 | 4.2908e-05 | 4.2908e-05 | 0.0 | 0.00 Modify | 0.13824 | 0.13824 | 0.13824 | 0.0 | 1.02 Other | | 0.02067 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349722.0 ave 349722 max 349722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349722 Ave neighs/atom = 174.86100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715499063785, Press = -0.813780660494732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8191.7498 -8191.7498 -8266.882 -8266.882 290.76902 290.76902 22245.432 22245.432 2066.8428 2066.8428 61000 -8192.7936 -8192.7936 -8268.3709 -8268.3709 292.49195 292.49195 22250.924 22250.924 1663.9315 1663.9315 Loop time of 13.5124 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.006 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 | 13.313 | 13.313 | 13.313 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040561 | 0.040561 | 0.040561 | 0.0 | 0.30 Output | 4.212e-05 | 4.212e-05 | 4.212e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 1.02 Other | | 0.02071 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500.00 ave 5500 max 5500 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: 349840.0 ave 349840 max 349840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349840 Ave neighs/atom = 174.92000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.723130407072, Press = -1.65690222302081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8192.7936 -8192.7936 -8268.3709 -8268.3709 292.49195 292.49195 22250.924 22250.924 1663.9315 1663.9315 62000 -8193.5516 -8193.5516 -8269.5563 -8269.5563 294.14578 294.14578 22264.738 22264.738 -460.46578 -460.46578 Loop time of 13.5134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.754 hours/ns, 74.001 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 | 13.314 | 13.314 | 13.314 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040674 | 0.040674 | 0.040674 | 0.0 | 0.30 Output | 4.2351e-05 | 4.2351e-05 | 4.2351e-05 | 0.0 | 0.00 Modify | 0.13828 | 0.13828 | 0.13828 | 0.0 | 1.02 Other | | 0.02074 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349760.0 ave 349760 max 349760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349760 Ave neighs/atom = 174.88000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731429297806, Press = -0.968996681784879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8193.5516 -8193.5516 -8269.5563 -8269.5563 294.14578 294.14578 22264.738 22264.738 -460.46578 -460.46578 63000 -8190.2919 -8190.2919 -8268.6147 -8268.6147 303.11736 303.11736 22273.709 22273.709 -269.0599 -269.0599 Loop time of 13.4982 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.084 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 | 13.299 | 13.299 | 13.299 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040567 | 0.040567 | 0.040567 | 0.0 | 0.30 Output | 4.2428e-05 | 4.2428e-05 | 4.2428e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.02077 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349632.0 ave 349632 max 349632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349632 Ave neighs/atom = 174.81600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754119212207, Press = -0.839217286300723 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8190.2919 -8190.2919 -8268.6147 -8268.6147 303.11736 303.11736 22273.709 22273.709 -269.0599 -269.0599 64000 -8193.9394 -8193.9394 -8269.5713 -8269.5713 292.70333 292.70333 22236.082 22236.082 2277.4754 2277.4754 Loop time of 13.4993 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.078 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 | 13.3 | 13.3 | 13.3 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040939 | 0.040939 | 0.040939 | 0.0 | 0.30 Output | 5.9661e-05 | 5.9661e-05 | 5.9661e-05 | 0.0 | 0.00 Modify | 0.13813 | 0.13813 | 0.13813 | 0.0 | 1.02 Other | | 0.02064 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 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: 349280.0 ave 349280 max 349280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349280 Ave neighs/atom = 174.64000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773237653111, Press = -0.24631525007841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8193.9394 -8193.9394 -8269.5713 -8269.5713 292.70333 292.70333 22236.082 22236.082 2277.4754 2277.4754 65000 -8196.1463 -8196.1463 -8271.6006 -8271.6006 292.01581 292.01581 22202.196 22202.196 4450.2166 4450.2166 Loop time of 13.4866 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.148 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 | 13.287 | 13.287 | 13.287 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04065 | 0.04065 | 0.04065 | 0.0 | 0.30 Output | 4.4772e-05 | 4.4772e-05 | 4.4772e-05 | 0.0 | 0.00 Modify | 0.13775 | 0.13775 | 0.13775 | 0.0 | 1.02 Other | | 0.02071 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 350088.0 ave 350088 max 350088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350088 Ave neighs/atom = 175.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775949550247, Press = -0.0977280842768082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8196.1463 -8196.1463 -8271.6006 -8271.6006 292.01581 292.01581 22202.196 22202.196 4450.2166 4450.2166 66000 -8192.8703 -8192.8703 -8269.0409 -8269.0409 294.78819 294.78819 22249.172 22249.172 1542.6085 1542.6085 Loop time of 13.5254 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.935 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 | 13.326 | 13.326 | 13.326 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040565 | 0.040565 | 0.040565 | 0.0 | 0.30 Output | 4.4134e-05 | 4.4134e-05 | 4.4134e-05 | 0.0 | 0.00 Modify | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.02 Other | | 0.02079 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 350532.0 ave 350532 max 350532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350532 Ave neighs/atom = 175.26600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.727880424023, Press = 0.253959366372794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8192.8703 -8192.8703 -8269.0409 -8269.0409 294.78819 294.78819 22249.172 22249.172 1542.6085 1542.6085 67000 -8192.6038 -8192.6038 -8269.049 -8269.049 295.85069 295.85069 22269.675 22269.675 -604.93353 -604.93353 Loop time of 13.5065 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.038 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 | 13.307 | 13.307 | 13.307 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040633 | 0.040633 | 0.040633 | 0.0 | 0.30 Output | 4.7864e-05 | 4.7864e-05 | 4.7864e-05 | 0.0 | 0.00 Modify | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.02 Other | | 0.02074 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 349782.0 ave 349782 max 349782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349782 Ave neighs/atom = 174.89100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70902585241, Press = -0.255399683959639 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8192.6038 -8192.6038 -8269.049 -8269.049 295.85069 295.85069 22269.675 22269.675 -604.93353 -604.93353 68000 -8192.4254 -8192.4254 -8269.3063 -8269.3063 297.5372 297.5372 22255.382 22255.382 538.39411 538.39411 Loop time of 13.5152 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.991 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 | 13.316 | 13.316 | 13.316 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.30 Output | 5.7187e-05 | 5.7187e-05 | 5.7187e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 1.02 Other | | 0.02078 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 349696.0 ave 349696 max 349696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349696 Ave neighs/atom = 174.84800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.686241632449, Press = -1.48290266966769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8192.4254 -8192.4254 -8269.3063 -8269.3063 297.5372 297.5372 22255.382 22255.382 538.39411 538.39411 69000 -8194.1319 -8194.1319 -8269.3766 -8269.3766 291.20474 291.20474 22252.387 22252.387 1369.6608 1369.6608 Loop time of 13.5196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.967 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 | 13.32 | 13.32 | 13.32 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 0.30 Output | 4.2338e-05 | 4.2338e-05 | 4.2338e-05 | 0.0 | 0.00 Modify | 0.1379 | 0.1379 | 0.1379 | 0.0 | 1.02 Other | | 0.02064 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 349726.0 ave 349726 max 349726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349726 Ave neighs/atom = 174.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.699983485919, Press = -1.79204747388089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8194.1319 -8194.1319 -8269.3766 -8269.3766 291.20474 291.20474 22252.387 22252.387 1369.6608 1369.6608 70000 -8195.5808 -8195.5808 -8270.4101 -8270.4101 289.59693 289.59693 22253.306 22253.306 133.59863 133.59863 Loop time of 13.5138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.998 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 | 13.315 | 13.315 | 13.315 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040469 | 0.040469 | 0.040469 | 0.0 | 0.30 Output | 5.3183e-05 | 5.3183e-05 | 5.3183e-05 | 0.0 | 0.00 Modify | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.02 Other | | 0.02056 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 350000.0 ave 350000 max 350000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350000 Ave neighs/atom = 175.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712670916005, Press = -1.82461193622602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8195.5808 -8195.5808 -8270.4101 -8270.4101 289.59693 289.59693 22253.306 22253.306 133.59863 133.59863 71000 -8193.1615 -8193.1615 -8267.3522 -8267.3522 287.12568 287.12568 22247.96 22247.96 2001.1968 2001.1968 Loop time of 13.5162 on 1 procs for 1000 steps with 2000 atoms Performance: 6.392 ns/day, 3.755 hours/ns, 73.985 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 | 13.317 | 13.317 | 13.317 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.30 Output | 5.3052e-05 | 5.3052e-05 | 5.3052e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 1.02 Other | | 0.02073 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 349680.0 ave 349680 max 349680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349680 Ave neighs/atom = 174.84000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701294990696, Press = -1.00096008262078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8193.1615 -8193.1615 -8267.3522 -8267.3522 287.12568 287.12568 22247.96 22247.96 2001.1968 2001.1968 72000 -8193.3638 -8193.3638 -8270.6883 -8270.6883 299.25369 299.25369 22207.893 22207.893 4253.7368 4253.7368 Loop time of 13.5254 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.935 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 | 13.326 | 13.326 | 13.326 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040725 | 0.040725 | 0.040725 | 0.0 | 0.30 Output | 5.6387e-05 | 5.6387e-05 | 5.6387e-05 | 0.0 | 0.00 Modify | 0.138 | 0.138 | 0.138 | 0.0 | 1.02 Other | | 0.02076 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 350056.0 ave 350056 max 350056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350056 Ave neighs/atom = 175.02800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.666384521742, Press = 0.296210149231756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8193.3638 -8193.3638 -8270.6883 -8270.6883 299.25369 299.25369 22207.893 22207.893 4253.7368 4253.7368 73000 -8194.5213 -8194.5213 -8269.7107 -8269.7107 290.991 290.991 22250.617 22250.617 1179.7027 1179.7027 Loop time of 13.5119 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.009 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 | 13.312 | 13.312 | 13.312 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 0.30 Output | 4.8805e-05 | 4.8805e-05 | 4.8805e-05 | 0.0 | 0.00 Modify | 0.13823 | 0.13823 | 0.13823 | 0.0 | 1.02 Other | | 0.02071 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 350342.0 ave 350342 max 350342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350342 Ave neighs/atom = 175.17100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.667237625848, Press = 0.157403590856872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8194.5213 -8194.5213 -8269.7107 -8269.7107 290.991 290.991 22250.617 22250.617 1179.7027 1179.7027 74000 -8193.5141 -8193.5141 -8267.1259 -8267.1259 284.88551 284.88551 22287.562 22287.562 -819.78947 -819.78947 Loop time of 13.4901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.129 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 | 13.291 | 13.291 | 13.291 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040641 | 0.040641 | 0.040641 | 0.0 | 0.30 Output | 4.3601e-05 | 4.3601e-05 | 4.3601e-05 | 0.0 | 0.00 Modify | 0.1377 | 0.1377 | 0.1377 | 0.0 | 1.02 Other | | 0.02061 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 349894.0 ave 349894 max 349894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349894 Ave neighs/atom = 174.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646753309442, Press = -0.459484675188234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8193.5141 -8193.5141 -8267.1259 -8267.1259 284.88551 284.88551 22287.562 22287.562 -819.78947 -819.78947 75000 -8189.2941 -8189.2941 -8267.986 -8267.986 304.54561 304.54561 22307.328 22307.328 -2847.8929 -2847.8929 Loop time of 13.5011 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.750 hours/ns, 74.068 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 | 13.302 | 13.302 | 13.302 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040814 | 0.040814 | 0.040814 | 0.0 | 0.30 Output | 4.4718e-05 | 4.4718e-05 | 4.4718e-05 | 0.0 | 0.00 Modify | 0.13772 | 0.13772 | 0.13772 | 0.0 | 1.02 Other | | 0.02065 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349238.0 ave 349238 max 349238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349238 Ave neighs/atom = 174.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.67276166881, Press = -0.468274290438238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8189.2941 -8189.2941 -8267.986 -8267.986 304.54561 304.54561 22307.328 22307.328 -2847.8929 -2847.8929 76000 -8194.7591 -8194.7591 -8267.8576 -8267.8576 282.89889 282.89889 22255.354 22255.354 931.17119 931.17119 Loop time of 13.476 on 1 procs for 1000 steps with 2000 atoms Performance: 6.411 ns/day, 3.743 hours/ns, 74.206 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 | 13.276 | 13.276 | 13.276 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040896 | 0.040896 | 0.040896 | 0.0 | 0.30 Output | 4.2647e-05 | 4.2647e-05 | 4.2647e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.02 Other | | 0.02084 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 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: 348716.0 ave 348716 max 348716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348716 Ave neighs/atom = 174.35800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701850803703, Press = -0.53374930881992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8194.7591 -8194.7591 -8267.8576 -8267.8576 282.89889 282.89889 22255.354 22255.354 931.17119 931.17119 77000 -8195.9527 -8195.9527 -8270.5304 -8270.5304 288.62336 288.62336 22264.239 22264.239 -354.59363 -354.59363 Loop time of 13.5042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.051 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 | 13.304 | 13.304 | 13.304 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041174 | 0.041174 | 0.041174 | 0.0 | 0.30 Output | 5.769e-05 | 5.769e-05 | 5.769e-05 | 0.0 | 0.00 Modify | 0.1379 | 0.1379 | 0.1379 | 0.0 | 1.02 Other | | 0.02081 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 349588.0 ave 349588 max 349588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349588 Ave neighs/atom = 174.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.716149340434, Press = -0.806742759493074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8195.9527 -8195.9527 -8270.5304 -8270.5304 288.62336 288.62336 22264.239 22264.239 -354.59363 -354.59363 78000 -8193.4574 -8193.4574 -8268.7776 -8268.7776 291.49714 291.49714 22277.907 22277.907 -1061.7656 -1061.7656 Loop time of 13.483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.408 ns/day, 3.745 hours/ns, 74.168 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 | 13.283 | 13.283 | 13.283 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040724 | 0.040724 | 0.040724 | 0.0 | 0.30 Output | 4.3141e-05 | 4.3141e-05 | 4.3141e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.02 Other | | 0.02079 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349456.0 ave 349456 max 349456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349456 Ave neighs/atom = 174.72800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689977866282, Press = -0.0241070969562523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8193.4574 -8193.4574 -8268.7776 -8268.7776 291.49714 291.49714 22277.907 22277.907 -1061.7656 -1061.7656 79000 -8195.9609 -8195.9609 -8268.5634 -8268.5634 280.97928 280.97928 22283.905 22283.905 -1561.3095 -1561.3095 Loop time of 13.4777 on 1 procs for 1000 steps with 2000 atoms Performance: 6.411 ns/day, 3.744 hours/ns, 74.197 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 | 13.278 | 13.278 | 13.278 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040932 | 0.040932 | 0.040932 | 0.0 | 0.30 Output | 4.2509e-05 | 4.2509e-05 | 4.2509e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 1.02 Other | | 0.02079 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 349130.0 ave 349130 max 349130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349130 Ave neighs/atom = 174.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.68127054096, Press = -0.721936218805475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8195.9609 -8195.9609 -8268.5634 -8268.5634 280.97928 280.97928 22283.905 22283.905 -1561.3095 -1561.3095 80000 -8192.848 -8192.848 -8267.0778 -8267.0778 287.27719 287.27719 22304.241 22304.241 -2608.9235 -2608.9235 Loop time of 13.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.149 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 | 13.287 | 13.287 | 13.287 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040858 | 0.040858 | 0.040858 | 0.0 | 0.30 Output | 4.3268e-05 | 4.3268e-05 | 4.3268e-05 | 0.0 | 0.00 Modify | 0.13802 | 0.13802 | 0.13802 | 0.0 | 1.02 Other | | 0.02071 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349272.0 ave 349272 max 349272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349272 Ave neighs/atom = 174.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668944797873, Press = -1.39799779234133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8192.848 -8192.848 -8267.0778 -8267.0778 287.27719 287.27719 22304.241 22304.241 -2608.9235 -2608.9235 81000 -8194.1545 -8194.1545 -8269.912 -8269.912 293.18933 293.18933 22290.125 22290.125 -2061.8813 -2061.8813 Loop time of 13.4898 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.130 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 | 13.29 | 13.29 | 13.29 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040761 | 0.040761 | 0.040761 | 0.0 | 0.30 Output | 5.6025e-05 | 5.6025e-05 | 5.6025e-05 | 0.0 | 0.00 Modify | 0.13802 | 0.13802 | 0.13802 | 0.0 | 1.02 Other | | 0.02077 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 349066.0 ave 349066 max 349066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349066 Ave neighs/atom = 174.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683124797747, Press = -1.27594180016468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8194.1545 -8194.1545 -8269.912 -8269.912 293.18933 293.18933 22290.125 22290.125 -2061.8813 -2061.8813 82000 -8192.68 -8192.68 -8268.9986 -8268.9986 295.361 295.361 22282.526 22282.526 -1376.8724 -1376.8724 Loop time of 13.4864 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.149 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 | 13.287 | 13.287 | 13.287 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040839 | 0.040839 | 0.040839 | 0.0 | 0.30 Output | 4.2665e-05 | 4.2665e-05 | 4.2665e-05 | 0.0 | 0.00 Modify | 0.13785 | 0.13785 | 0.13785 | 0.0 | 1.02 Other | | 0.02078 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 349334.0 ave 349334 max 349334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349334 Ave neighs/atom = 174.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.686530401373, Press = -0.86067047452039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8192.68 -8192.68 -8268.9986 -8268.9986 295.361 295.361 22282.526 22282.526 -1376.8724 -1376.8724 83000 -8191.5146 -8191.5146 -8268.1803 -8268.1803 296.70418 296.70418 22291.938 22291.938 -1972.0879 -1972.0879 Loop time of 13.492 on 1 procs for 1000 steps with 2000 atoms Performance: 6.404 ns/day, 3.748 hours/ns, 74.118 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 | 13.292 | 13.292 | 13.292 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040753 | 0.040753 | 0.040753 | 0.0 | 0.30 Output | 4.2646e-05 | 4.2646e-05 | 4.2646e-05 | 0.0 | 0.00 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.02 Other | | 0.02089 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349252.0 ave 349252 max 349252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349252 Ave neighs/atom = 174.62600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685633926664, Press = -1.06970200186479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8191.5146 -8191.5146 -8268.1803 -8268.1803 296.70418 296.70418 22291.938 22291.938 -1972.0879 -1972.0879 84000 -8191.4067 -8191.4067 -8268.4604 -8268.4604 298.20565 298.20565 22278.798 22278.798 -704.91513 -704.91513 Loop time of 13.4595 on 1 procs for 1000 steps with 2000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.297 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 | 13.26 | 13.26 | 13.26 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040784 | 0.040784 | 0.040784 | 0.0 | 0.30 Output | 4.279e-05 | 4.279e-05 | 4.279e-05 | 0.0 | 0.00 Modify | 0.13785 | 0.13785 | 0.13785 | 0.0 | 1.02 Other | | 0.0208 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 349260.0 ave 349260 max 349260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349260 Ave neighs/atom = 174.63000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.707435613692, Press = -1.70813213296901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8191.4067 -8191.4067 -8268.4604 -8268.4604 298.20565 298.20565 22278.798 22278.798 -704.91513 -704.91513 85000 -8190.8571 -8190.8571 -8268.3641 -8268.3641 299.96015 299.96015 22250.642 22250.642 1724.8299 1724.8299 Loop time of 13.4794 on 1 procs for 1000 steps with 2000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.188 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 | 13.28 | 13.28 | 13.28 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040802 | 0.040802 | 0.040802 | 0.0 | 0.30 Output | 0.0002459 | 0.0002459 | 0.0002459 | 0.0 | 0.00 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.02 Other | | 0.02085 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 349196.0 ave 349196 max 349196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349196 Ave neighs/atom = 174.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712482351021, Press = -1.1122020108147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8190.8571 -8190.8571 -8268.3641 -8268.3641 299.96015 299.96015 22250.642 22250.642 1724.8299 1724.8299 86000 -8193.6532 -8193.6532 -8269.1358 -8269.1358 292.12559 292.12559 22208.699 22208.699 4197.286 4197.286 Loop time of 13.4975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.088 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 | 13.298 | 13.298 | 13.298 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040778 | 0.040778 | 0.040778 | 0.0 | 0.30 Output | 6.85e-05 | 6.85e-05 | 6.85e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 1.02 Other | | 0.02088 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 349736.0 ave 349736 max 349736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349736 Ave neighs/atom = 174.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.748355862619, Press = -0.557995171487746 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8193.6532 -8193.6532 -8269.1358 -8269.1358 292.12559 292.12559 22208.699 22208.699 4197.286 4197.286 87000 -8187.9617 -8187.9617 -8265.5938 -8265.5938 300.44424 300.44424 22240.51 22240.51 3672.6246 3672.6246 Loop time of 13.496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.096 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 | 13.297 | 13.297 | 13.297 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 0.30 Output | 4.2975e-05 | 4.2975e-05 | 4.2975e-05 | 0.0 | 0.00 Modify | 0.13788 | 0.13788 | 0.13788 | 0.0 | 1.02 Other | | 0.02089 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 350292.0 ave 350292 max 350292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350292 Ave neighs/atom = 175.14600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77222271412, Press = -0.182715648338265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8187.9617 -8187.9617 -8265.5938 -8265.5938 300.44424 300.44424 22240.51 22240.51 3672.6246 3672.6246 88000 -8196.4963 -8196.4963 -8269.2782 -8269.2782 281.67374 281.67374 22244.197 22244.197 1581.27 1581.27 Loop time of 13.5077 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.032 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 | 13.308 | 13.308 | 13.308 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040695 | 0.040695 | 0.040695 | 0.0 | 0.30 Output | 4.2944e-05 | 4.2944e-05 | 4.2944e-05 | 0.0 | 0.00 Modify | 0.1383 | 0.1383 | 0.1383 | 0.0 | 1.02 Other | | 0.02104 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 350142.0 ave 350142 max 350142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350142 Ave neighs/atom = 175.07100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788576746672, Press = 0.121845847621436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8196.4963 -8196.4963 -8269.2782 -8269.2782 281.67374 281.67374 22244.197 22244.197 1581.27 1581.27 89000 -8192.293 -8192.293 -8269.4252 -8269.4252 298.50944 298.50944 22263.401 22263.401 -85.473179 -85.473179 Loop time of 13.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.054 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 | 13.304 | 13.304 | 13.304 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040709 | 0.040709 | 0.040709 | 0.0 | 0.30 Output | 4.4019e-05 | 4.4019e-05 | 4.4019e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.02 Other | | 0.02094 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 349742.0 ave 349742 max 349742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349742 Ave neighs/atom = 174.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780312533438, Press = -0.511306619875337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8192.293 -8192.293 -8269.4252 -8269.4252 298.50944 298.50944 22263.401 22263.401 -85.473179 -85.473179 90000 -8194.7487 -8194.7487 -8269.5997 -8269.5997 289.6812 289.6812 22266.388 22266.388 -492.97096 -492.97096 Loop time of 13.4872 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.145 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 | 13.287 | 13.287 | 13.287 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 0.30 Output | 5.78e-05 | 5.78e-05 | 5.78e-05 | 0.0 | 0.00 Modify | 0.13809 | 0.13809 | 0.13809 | 0.0 | 1.02 Other | | 0.0209 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 349386.0 ave 349386 max 349386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349386 Ave neighs/atom = 174.69300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744048023771, Press = -0.654284924683437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8194.7487 -8194.7487 -8269.5997 -8269.5997 289.6812 289.6812 22266.388 22266.388 -492.97096 -492.97096 91000 -8191.0042 -8191.0042 -8268.6402 -8268.6402 300.45945 300.45945 22272.148 22272.148 -188.4232 -188.4232 Loop time of 13.4862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.407 ns/day, 3.746 hours/ns, 74.150 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 | 13.286 | 13.286 | 13.286 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040787 | 0.040787 | 0.040787 | 0.0 | 0.30 Output | 4.2733e-05 | 4.2733e-05 | 4.2733e-05 | 0.0 | 0.00 Modify | 0.13805 | 0.13805 | 0.13805 | 0.0 | 1.02 Other | | 0.02092 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349482.0 ave 349482 max 349482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349482 Ave neighs/atom = 174.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.758708782497, Press = -0.56689976765529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8191.0042 -8191.0042 -8268.6402 -8268.6402 300.45945 300.45945 22272.148 22272.148 -188.4232 -188.4232 92000 -8192.1301 -8192.1301 -8266.7151 -8266.7151 288.65171 288.65171 22261.181 22261.181 1115.5295 1115.5295 Loop time of 13.4905 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.126 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 | 13.291 | 13.291 | 13.291 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 0.30 Output | 5.067e-05 | 5.067e-05 | 5.067e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.02 Other | | 0.02089 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5496.00 ave 5496 max 5496 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: 349388.0 ave 349388 max 349388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349388 Ave neighs/atom = 174.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752008042152, Press = 0.573259338636055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8192.1301 -8192.1301 -8266.7151 -8266.7151 288.65171 288.65171 22261.181 22261.181 1115.5295 1115.5295 93000 -8196.5492 -8196.5492 -8271.301 -8271.301 289.29737 289.29737 22262.392 22262.392 -848.10806 -848.10806 Loop time of 13.503 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.751 hours/ns, 74.057 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 | 13.303 | 13.303 | 13.303 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040823 | 0.040823 | 0.040823 | 0.0 | 0.30 Output | 4.2344e-05 | 4.2344e-05 | 4.2344e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 1.02 Other | | 0.0209 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349436.0 ave 349436 max 349436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349436 Ave neighs/atom = 174.71800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731283766183, Press = 0.518134631483061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8196.5492 -8196.5492 -8271.301 -8271.301 289.29737 289.29737 22262.392 22262.392 -848.10806 -848.10806 94000 -8192.8739 -8192.8739 -8267.8625 -8267.8625 290.21352 290.21352 22291.335 22291.335 -1521.0724 -1521.0724 Loop time of 13.4824 on 1 procs for 1000 steps with 2000 atoms Performance: 6.408 ns/day, 3.745 hours/ns, 74.171 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 | 13.283 | 13.283 | 13.283 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 0.30 Output | 4.4329e-05 | 4.4329e-05 | 4.4329e-05 | 0.0 | 0.00 Modify | 0.13805 | 0.13805 | 0.13805 | 0.0 | 1.02 Other | | 0.02093 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 349710.0 ave 349710 max 349710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349710 Ave neighs/atom = 174.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704720823632, Press = -0.0841677493949596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8192.8739 -8192.8739 -8267.8625 -8267.8625 290.21352 290.21352 22291.335 22291.335 -1521.0724 -1521.0724 95000 -8195.2774 -8195.2774 -8269.0909 -8269.0909 285.66583 285.66583 22281.848 22281.848 -1960.7856 -1960.7856 Loop time of 13.5047 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.048 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 | 13.305 | 13.305 | 13.305 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040959 | 0.040959 | 0.040959 | 0.0 | 0.30 Output | 5.8187e-05 | 5.8187e-05 | 5.8187e-05 | 0.0 | 0.00 Modify | 0.13792 | 0.13792 | 0.13792 | 0.0 | 1.02 Other | | 0.0209 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 349442.0 ave 349442 max 349442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349442 Ave neighs/atom = 174.72100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.705086556616, Press = -0.520197566416484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8195.2774 -8195.2774 -8269.0909 -8269.0909 285.66583 285.66583 22281.848 22281.848 -1960.7856 -1960.7856 96000 -8192.0017 -8192.0017 -8268.3911 -8268.3911 295.63465 295.63465 22298.131 22298.131 -2300.3463 -2300.3463 Loop time of 13.4805 on 1 procs for 1000 steps with 2000 atoms Performance: 6.409 ns/day, 3.745 hours/ns, 74.181 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 | 13.281 | 13.281 | 13.281 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040656 | 0.040656 | 0.040656 | 0.0 | 0.30 Output | 4.3475e-05 | 4.3475e-05 | 4.3475e-05 | 0.0 | 0.00 Modify | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.02 Other | | 0.02072 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 348976.0 ave 348976 max 348976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348976 Ave neighs/atom = 174.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671960094052, Press = -0.941409760423499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8192.0017 -8192.0017 -8268.3911 -8268.3911 295.63465 295.63465 22298.131 22298.131 -2300.3463 -2300.3463 97000 -8194.5866 -8194.5866 -8269.9958 -8269.9958 291.84153 291.84153 22253.709 22253.709 453.93269 453.93269 Loop time of 13.472 on 1 procs for 1000 steps with 2000 atoms Performance: 6.413 ns/day, 3.742 hours/ns, 74.228 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 | 13.272 | 13.272 | 13.272 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041039 | 0.041039 | 0.041039 | 0.0 | 0.30 Output | 4.2522e-05 | 4.2522e-05 | 4.2522e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 1.02 Other | | 0.02067 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 349130.0 ave 349130 max 349130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349130 Ave neighs/atom = 174.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678411408432, Press = -0.385462650741443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8194.5866 -8194.5866 -8269.9958 -8269.9958 291.84153 291.84153 22253.709 22253.709 453.93269 453.93269 98000 -8191.0985 -8191.0985 -8269.5492 -8269.5492 303.6121 303.6121 22258.469 22258.469 720.00435 720.00435 Loop time of 13.484 on 1 procs for 1000 steps with 2000 atoms Performance: 6.408 ns/day, 3.746 hours/ns, 74.162 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 | 13.284 | 13.284 | 13.284 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040791 | 0.040791 | 0.040791 | 0.0 | 0.30 Output | 4.815e-05 | 4.815e-05 | 4.815e-05 | 0.0 | 0.00 Modify | 0.13803 | 0.13803 | 0.13803 | 0.0 | 1.02 Other | | 0.02075 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 349540.0 ave 349540 max 349540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349540 Ave neighs/atom = 174.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.700888691162, Press = -0.33038681638083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8191.0985 -8191.0985 -8269.5492 -8269.5492 303.6121 303.6121 22258.469 22258.469 720.00435 720.00435 99000 -8192.2544 -8192.2544 -8268.0899 -8268.0899 293.49129 293.49129 22278.731 22278.731 -793.94505 -793.94505 Loop time of 13.49 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.129 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 | 13.29 | 13.29 | 13.29 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040847 | 0.040847 | 0.040847 | 0.0 | 0.30 Output | 5.7495e-05 | 5.7495e-05 | 5.7495e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 1.02 Other | | 0.0209 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 349672.0 ave 349672 max 349672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349672 Ave neighs/atom = 174.83600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70186223558, Press = -0.208417681733191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8192.2544 -8192.2544 -8268.0899 -8268.0899 293.49129 293.49129 22278.731 22278.731 -793.94505 -793.94505 100000 -8191.8534 -8191.8534 -8268.6177 -8268.6177 297.0856 297.0856 22285.107 22285.107 -1118.8621 -1118.8621 Loop time of 13.4709 on 1 procs for 1000 steps with 2000 atoms Performance: 6.414 ns/day, 3.742 hours/ns, 74.234 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 | 13.272 | 13.272 | 13.272 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040861 | 0.040861 | 0.040861 | 0.0 | 0.30 Output | 4.2974e-05 | 4.2974e-05 | 4.2974e-05 | 0.0 | 0.00 Modify | 0.13777 | 0.13777 | 0.13777 | 0.0 | 1.02 Other | | 0.02066 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 349510.0 ave 349510 max 349510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349510 Ave neighs/atom = 174.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704592558614, Press = -0.587821171072452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8191.8534 -8191.8534 -8268.6177 -8268.6177 297.0856 297.0856 22285.107 22285.107 -1118.8621 -1118.8621 101000 -8189.3514 -8189.3514 -8266.9891 -8266.9891 300.46595 300.46595 22272.902 22272.902 170.22618 170.22618 Loop time of 13.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.113 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 | 13.294 | 13.294 | 13.294 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040566 | 0.040566 | 0.040566 | 0.0 | 0.30 Output | 4.232e-05 | 4.232e-05 | 4.232e-05 | 0.0 | 0.00 Modify | 0.13763 | 0.13763 | 0.13763 | 0.0 | 1.02 Other | | 0.02072 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 349070.0 ave 349070 max 349070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349070 Ave neighs/atom = 174.53500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.705646795313, Press = -0.848767468136611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8189.3514 -8189.3514 -8266.9891 -8266.9891 300.46595 300.46595 22272.902 22272.902 170.22618 170.22618 102000 -8195.0872 -8195.0872 -8269.1803 -8269.1803 286.74806 286.74806 22235.545 22235.545 1911.0831 1911.0831 Loop time of 13.5003 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.072 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 | 13.301 | 13.301 | 13.301 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040734 | 0.040734 | 0.040734 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 1.02 Other | | 0.02085 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 349448.0 ave 349448 max 349448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349448 Ave neighs/atom = 174.72400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731223235088, Press = -0.784832562520023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8195.0872 -8195.0872 -8269.1803 -8269.1803 286.74806 286.74806 22235.545 22235.545 1911.0831 1911.0831 103000 -8191.9936 -8191.9936 -8267.8003 -8267.8003 293.37991 293.37991 22250.719 22250.719 2097.8831 2097.8831 Loop time of 13.495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.102 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 | 13.295 | 13.295 | 13.295 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040881 | 0.040881 | 0.040881 | 0.0 | 0.30 Output | 4.5383e-05 | 4.5383e-05 | 4.5383e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.03 Other | | 0.02107 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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: 349804.0 ave 349804 max 349804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349804 Ave neighs/atom = 174.90200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757818644565, Press = -0.457409319212437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8191.9936 -8191.9936 -8267.8003 -8267.8003 293.37991 293.37991 22250.719 22250.719 2097.8831 2097.8831 104000 -8191.687 -8191.687 -8268.5102 -8268.5102 297.31384 297.31384 22237.253 22237.253 2116.1817 2116.1817 Loop time of 13.5312 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.903 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 | 13.331 | 13.331 | 13.331 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040836 | 0.040836 | 0.040836 | 0.0 | 0.30 Output | 5.7636e-05 | 5.7636e-05 | 5.7636e-05 | 0.0 | 0.00 Modify | 0.13843 | 0.13843 | 0.13843 | 0.0 | 1.02 Other | | 0.02097 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349826.0 ave 349826 max 349826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349826 Ave neighs/atom = 174.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775183039439, Press = 0.0316329266921136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8191.687 -8191.687 -8268.5102 -8268.5102 297.31384 297.31384 22237.253 22237.253 2116.1817 2116.1817 105000 -8196.5698 -8196.5698 -8269.9285 -8269.9285 283.90584 283.90584 22253.871 22253.871 691.68621 691.68621 Loop time of 13.5003 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.072 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 | 13.301 | 13.301 | 13.301 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040572 | 0.040572 | 0.040572 | 0.0 | 0.30 Output | 4.2885e-05 | 4.2885e-05 | 4.2885e-05 | 0.0 | 0.00 Modify | 0.13793 | 0.13793 | 0.13793 | 0.0 | 1.02 Other | | 0.02081 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349766.0 ave 349766 max 349766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349766 Ave neighs/atom = 174.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782027246821, Press = 0.104015865393222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8196.5698 -8196.5698 -8269.9285 -8269.9285 283.90584 283.90584 22253.871 22253.871 691.68621 691.68621 106000 -8193.0302 -8193.0302 -8268.559 -8268.559 292.30433 292.30433 22285.264 22285.264 -1577.4688 -1577.4688 Loop time of 13.5307 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.331 | 13.331 | 13.331 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040863 | 0.040863 | 0.040863 | 0.0 | 0.30 Output | 4.2834e-05 | 4.2834e-05 | 4.2834e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 1.02 Other | | 0.02078 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 349962.0 ave 349962 max 349962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349962 Ave neighs/atom = 174.98100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776039811908, Press = 0.607936501461145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8193.0302 -8193.0302 -8268.559 -8268.559 292.30433 292.30433 22285.264 22285.264 -1577.4688 -1577.4688 107000 -8194.1731 -8194.1731 -8268.9894 -8268.9894 289.54702 289.54702 22276.927 22276.927 -1171.1041 -1171.1041 Loop time of 13.5107 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.016 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 | 13.311 | 13.311 | 13.311 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040604 | 0.040604 | 0.040604 | 0.0 | 0.30 Output | 4.2613e-05 | 4.2613e-05 | 4.2613e-05 | 0.0 | 0.00 Modify | 0.1379 | 0.1379 | 0.1379 | 0.0 | 1.02 Other | | 0.0208 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 349068.0 ave 349068 max 349068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349068 Ave neighs/atom = 174.53400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749373655584, Press = 0.0710443344374238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8194.1731 -8194.1731 -8268.9894 -8268.9894 289.54702 289.54702 22276.927 22276.927 -1171.1041 -1171.1041 108000 -8195.0889 -8195.0889 -8271.0714 -8271.0714 294.06006 294.06006 22286.088 22286.088 -2619.6492 -2619.6492 Loop time of 13.4993 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.078 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 | 13.299 | 13.299 | 13.299 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 0.30 Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.02 Other | | 0.02092 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349518.0 ave 349518 max 349518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349518 Ave neighs/atom = 174.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.747298982006, Press = -0.729311218844266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8195.0889 -8195.0889 -8271.0714 -8271.0714 294.06006 294.06006 22286.088 22286.088 -2619.6492 -2619.6492 109000 -8191.5311 -8191.5311 -8267.9418 -8267.9418 295.71731 295.71731 22294.156 22294.156 -2104.9311 -2104.9311 Loop time of 13.5089 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.025 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 | 13.309 | 13.309 | 13.309 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040886 | 0.040886 | 0.040886 | 0.0 | 0.30 Output | 4.3211e-05 | 4.3211e-05 | 4.3211e-05 | 0.0 | 0.00 Modify | 0.13814 | 0.13814 | 0.13814 | 0.0 | 1.02 Other | | 0.02093 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 349406.0 ave 349406 max 349406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349406 Ave neighs/atom = 174.70300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761011839302, Press = -0.422022466223039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8191.5311 -8191.5311 -8267.9418 -8267.9418 295.71731 295.71731 22294.156 22294.156 -2104.9311 -2104.9311 110000 -8193.76 -8193.76 -8269.4207 -8269.4207 292.81435 292.81435 22289.129 22289.129 -2045.2775 -2045.2775 Loop time of 13.5194 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.968 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 | 13.319 | 13.319 | 13.319 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041136 | 0.041136 | 0.041136 | 0.0 | 0.30 Output | 4.2562e-05 | 4.2562e-05 | 4.2562e-05 | 0.0 | 0.00 Modify | 0.13816 | 0.13816 | 0.13816 | 0.0 | 1.02 Other | | 0.02096 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 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: 349058.0 ave 349058 max 349058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349058 Ave neighs/atom = 174.52900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768888260845, Press = -0.308413441094853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8193.76 -8193.76 -8269.4207 -8269.4207 292.81435 292.81435 22289.129 22289.129 -2045.2775 -2045.2775 111000 -8192.6582 -8192.6582 -8269.4612 -8269.4612 297.23588 297.23588 22258.935 22258.935 -42.314863 -42.314863 Loop time of 13.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.086 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 | 13.298 | 13.298 | 13.298 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040715 | 0.040715 | 0.040715 | 0.0 | 0.30 Output | 4.2207e-05 | 4.2207e-05 | 4.2207e-05 | 0.0 | 0.00 Modify | 0.13808 | 0.13808 | 0.13808 | 0.0 | 1.02 Other | | 0.02101 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 349356.0 ave 349356 max 349356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349356 Ave neighs/atom = 174.67800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766458369494, Press = -0.921038294345006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8192.6582 -8192.6582 -8269.4612 -8269.4612 297.23588 297.23588 22258.935 22258.935 -42.314863 -42.314863 112000 -8189.8777 -8189.8777 -8266.6794 -8266.6794 297.23063 297.23063 22259.744 22259.744 915.98446 915.98446 Loop time of 13.519 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.970 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 | 13.318 | 13.318 | 13.318 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041268 | 0.041268 | 0.041268 | 0.0 | 0.31 Output | 5.4728e-05 | 5.4728e-05 | 5.4728e-05 | 0.0 | 0.00 Modify | 0.13828 | 0.13828 | 0.13828 | 0.0 | 1.02 Other | | 0.02091 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 349596.0 ave 349596 max 349596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349596 Ave neighs/atom = 174.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772864988974, Press = -0.968129252456845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8189.8777 -8189.8777 -8266.6794 -8266.6794 297.23063 297.23063 22259.744 22259.744 915.98446 915.98446 113000 -8193.7819 -8193.7819 -8268.6815 -8268.6815 289.86927 289.86927 22253.353 22253.353 1098.2201 1098.2201 Loop time of 13.4914 on 1 procs for 1000 steps with 2000 atoms Performance: 6.404 ns/day, 3.748 hours/ns, 74.122 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 | 13.292 | 13.292 | 13.292 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 0.30 Output | 4.2265e-05 | 4.2265e-05 | 4.2265e-05 | 0.0 | 0.00 Modify | 0.13778 | 0.13778 | 0.13778 | 0.0 | 1.02 Other | | 0.02089 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349404.0 ave 349404 max 349404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349404 Ave neighs/atom = 174.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792390032155, Press = -0.437599267844155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8193.7819 -8193.7819 -8268.6815 -8268.6815 289.86927 289.86927 22253.353 22253.353 1098.2201 1098.2201 114000 -8196.6385 -8196.6385 -8271.1682 -8271.1682 288.4377 288.4377 22246.794 22246.794 837.76715 837.76715 Loop time of 13.5125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.006 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 | 13.313 | 13.313 | 13.313 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040914 | 0.040914 | 0.040914 | 0.0 | 0.30 Output | 4.1934e-05 | 4.1934e-05 | 4.1934e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 1.02 Other | | 0.02088 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349708.0 ave 349708 max 349708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349708 Ave neighs/atom = 174.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803942452133, Press = -0.534509234617092 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8196.6385 -8196.6385 -8271.1682 -8271.1682 288.4377 288.4377 22246.794 22246.794 837.76715 837.76715 115000 -8192.276 -8192.276 -8268.1751 -8268.1751 293.7376 293.7376 22260.017 22260.017 1292.6154 1292.6154 Loop time of 13.4935 on 1 procs for 1000 steps with 2000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.110 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 | 13.294 | 13.294 | 13.294 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040653 | 0.040653 | 0.040653 | 0.0 | 0.30 Output | 4.2184e-05 | 4.2184e-05 | 4.2184e-05 | 0.0 | 0.00 Modify | 0.13787 | 0.13787 | 0.13787 | 0.0 | 1.02 Other | | 0.02085 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349466.0 ave 349466 max 349466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349466 Ave neighs/atom = 174.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788631806552, Press = -0.302104645874824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8192.276 -8192.276 -8268.1751 -8268.1751 293.7376 293.7376 22260.017 22260.017 1292.6154 1292.6154 116000 -8193.8338 -8193.8338 -8269.3763 -8269.3763 292.35723 292.35723 22218.68 22218.68 3229.0762 3229.0762 Loop time of 13.52 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.756 hours/ns, 73.964 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 | 13.32 | 13.32 | 13.32 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041173 | 0.041173 | 0.041173 | 0.0 | 0.30 Output | 4.2721e-05 | 4.2721e-05 | 4.2721e-05 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 1.02 Other | | 0.0209 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 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: 350134.0 ave 350134 max 350134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350134 Ave neighs/atom = 175.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796581679492, Press = -0.476893762950529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8193.8338 -8193.8338 -8269.3763 -8269.3763 292.35723 292.35723 22218.68 22218.68 3229.0762 3229.0762 117000 -8189.671 -8189.671 -8267.989 -8267.989 303.09871 303.09871 22248.316 22248.316 2250.1085 2250.1085 Loop time of 13.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.933 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 | 13.326 | 13.326 | 13.326 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04102 | 0.04102 | 0.04102 | 0.0 | 0.30 Output | 5.7467e-05 | 5.7467e-05 | 5.7467e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.0208 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 350284.0 ave 350284 max 350284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350284 Ave neighs/atom = 175.14200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821636341098, Press = 0.101829899823453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8189.671 -8189.671 -8267.989 -8267.989 303.09871 303.09871 22248.316 22248.316 2250.1085 2250.1085 118000 -8193.014 -8193.014 -8270.1846 -8270.1846 298.65818 298.65818 22255.148 22255.148 176.17041 176.17041 Loop time of 13.5101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.019 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 | 13.311 | 13.311 | 13.311 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04071 | 0.04071 | 0.04071 | 0.0 | 0.30 Output | 4.2827e-05 | 4.2827e-05 | 4.2827e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.02 Other | | 0.02077 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5496.00 ave 5496 max 5496 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: 349872.0 ave 349872 max 349872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349872 Ave neighs/atom = 174.93600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824118666107, Press = 0.191115830509198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8193.014 -8193.014 -8270.1846 -8270.1846 298.65818 298.65818 22255.148 22255.148 176.17041 176.17041 119000 -8192.5072 -8192.5072 -8270.2923 -8270.2923 301.03641 301.03641 22276.34 22276.34 -1562.6596 -1562.6596 Loop time of 13.5071 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.035 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 | 13.307 | 13.307 | 13.307 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040927 | 0.040927 | 0.040927 | 0.0 | 0.30 Output | 4.2922e-05 | 4.2922e-05 | 4.2922e-05 | 0.0 | 0.00 Modify | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.02 Other | | 0.02084 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 349832.0 ave 349832 max 349832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349832 Ave neighs/atom = 174.91600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839940603234, Press = -0.390418059576304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8192.5072 -8192.5072 -8270.2923 -8270.2923 301.03641 301.03641 22276.34 22276.34 -1562.6596 -1562.6596 120000 -8192.2751 -8192.2751 -8268.4918 -8268.4918 294.96671 294.96671 22269.385 22269.385 207.26243 207.26243 Loop time of 13.5041 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.052 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 | 13.304 | 13.304 | 13.304 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 0.30 Output | 4.2538e-05 | 4.2538e-05 | 4.2538e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.02 Other | | 0.021 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 349310.0 ave 349310 max 349310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349310 Ave neighs/atom = 174.65500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82952013253, Press = -0.248406864047312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8192.2751 -8192.2751 -8268.4918 -8268.4918 294.96671 294.96671 22269.385 22269.385 207.26243 207.26243 121000 -8196.373 -8196.373 -8269.4786 -8269.4786 282.92632 282.92632 22278.849 22278.849 -1570.7259 -1570.7259 Loop time of 13.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.751 hours/ns, 74.057 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 | 13.303 | 13.303 | 13.303 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040967 | 0.040967 | 0.040967 | 0.0 | 0.30 Output | 5.726e-05 | 5.726e-05 | 5.726e-05 | 0.0 | 0.00 Modify | 0.1384 | 0.1384 | 0.1384 | 0.0 | 1.02 Other | | 0.02091 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5495.00 ave 5495 max 5495 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: 349552.0 ave 349552 max 349552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349552 Ave neighs/atom = 174.77600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81330047752, Press = 0.276850304392708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8196.373 -8196.373 -8269.4786 -8269.4786 282.92632 282.92632 22278.849 22278.849 -1570.7259 -1570.7259 122000 -8194.2928 -8194.2928 -8268.4734 -8268.4734 287.08672 287.08672 22311.168 22311.168 -4038.2008 -4038.2008 Loop time of 13.4901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.128 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 | 13.29 | 13.29 | 13.29 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040802 | 0.040802 | 0.040802 | 0.0 | 0.30 Output | 4.3578e-05 | 4.3578e-05 | 4.3578e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.02 Other | | 0.02102 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 349472.0 ave 349472 max 349472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349472 Ave neighs/atom = 174.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823148618877, Press = -0.228331431488197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8194.2928 -8194.2928 -8268.4734 -8268.4734 287.08672 287.08672 22311.168 22311.168 -4038.2008 -4038.2008 123000 -8193.8851 -8193.8851 -8266.6427 -8266.6427 281.57955 281.57955 22293.299 22293.299 -1193.8471 -1193.8471 Loop time of 13.5066 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.038 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 | 13.306 | 13.306 | 13.306 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041065 | 0.041065 | 0.041065 | 0.0 | 0.30 Output | 4.249e-05 | 4.249e-05 | 4.249e-05 | 0.0 | 0.00 Modify | 0.13841 | 0.13841 | 0.13841 | 0.0 | 1.02 Other | | 0.021 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 348992.0 ave 348992 max 348992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348992 Ave neighs/atom = 174.49600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821412651104, Press = -0.398039269073016 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8193.8851 -8193.8851 -8266.6427 -8266.6427 281.57955 281.57955 22293.299 22293.299 -1193.8471 -1193.8471 124000 -8192.431 -8192.431 -8268.9197 -8268.9197 296.01897 296.01897 22272.559 22272.559 -1034.8375 -1034.8375 Loop time of 13.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.076 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 | 13.299 | 13.299 | 13.299 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.30 Output | 4.2593e-05 | 4.2593e-05 | 4.2593e-05 | 0.0 | 0.00 Modify | 0.13845 | 0.13845 | 0.13845 | 0.0 | 1.03 Other | | 0.02103 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491.00 ave 5491 max 5491 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: 349278.0 ave 349278 max 349278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349278 Ave neighs/atom = 174.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800854383034, Press = -0.576960260499655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8192.431 -8192.431 -8268.9197 -8268.9197 296.01897 296.01897 22272.559 22272.559 -1034.8375 -1034.8375 125000 -8192.7645 -8192.7645 -8267.1157 -8267.1157 287.74705 287.74705 22252.247 22252.247 1906.4004 1906.4004 Loop time of 13.5159 on 1 procs for 1000 steps with 2000 atoms Performance: 6.392 ns/day, 3.754 hours/ns, 73.987 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 | 13.316 | 13.316 | 13.316 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04073 | 0.04073 | 0.04073 | 0.0 | 0.30 Output | 4.2214e-05 | 4.2214e-05 | 4.2214e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 1.02 Other | | 0.02106 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 349252.0 ave 349252 max 349252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349252 Ave neighs/atom = 174.62600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788505380717, Press = -0.688714977597886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8192.7645 -8192.7645 -8267.1157 -8267.1157 287.74705 287.74705 22252.247 22252.247 1906.4004 1906.4004 126000 -8190.283 -8190.283 -8266.8947 -8266.8947 296.49531 296.49531 22261.346 22261.346 804.48449 804.48449 Loop time of 13.5141 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.997 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 | 13.314 | 13.314 | 13.314 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040687 | 0.040687 | 0.040687 | 0.0 | 0.30 Output | 5.7515e-05 | 5.7515e-05 | 5.7515e-05 | 0.0 | 0.00 Modify | 0.13844 | 0.13844 | 0.13844 | 0.0 | 1.02 Other | | 0.021 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 350052.0 ave 350052 max 350052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350052 Ave neighs/atom = 175.02600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786998681984, Press = -0.52314182173778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8190.283 -8190.283 -8266.8947 -8266.8947 296.49531 296.49531 22261.346 22261.346 804.48449 804.48449 127000 -8194.7649 -8194.7649 -8270.0659 -8270.0659 291.42262 291.42262 22235.515 22235.515 2183.6733 2183.6733 Loop time of 13.5102 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.018 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 | 13.31 | 13.31 | 13.31 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040787 | 0.040787 | 0.040787 | 0.0 | 0.30 Output | 4.2498e-05 | 4.2498e-05 | 4.2498e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 1.02 Other | | 0.021 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5497.00 ave 5497 max 5497 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: 349256.0 ave 349256 max 349256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349256 Ave neighs/atom = 174.62800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787656860683, Press = -0.499870172532933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8194.7649 -8194.7649 -8270.0659 -8270.0659 291.42262 291.42262 22235.515 22235.515 2183.6733 2183.6733 128000 -8192.5769 -8192.5769 -8269.6281 -8269.6281 298.19592 298.19592 22265.391 22265.391 -119.00896 -119.00896 Loop time of 13.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.079 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 | 13.299 | 13.299 | 13.299 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040899 | 0.040899 | 0.040899 | 0.0 | 0.30 Output | 4.2657e-05 | 4.2657e-05 | 4.2657e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 1.02 Other | | 0.02087 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 350036.0 ave 350036 max 350036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350036 Ave neighs/atom = 175.01800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79155567496, Press = -0.266806100698972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8192.5769 -8192.5769 -8269.6281 -8269.6281 298.19592 298.19592 22265.391 22265.391 -119.00896 -119.00896 129000 -8195.8536 -8195.8536 -8270.3372 -8270.3372 288.2592 288.2592 22244.596 22244.596 1022.83 1022.83 Loop time of 13.5056 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.043 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 | 13.306 | 13.306 | 13.306 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040626 | 0.040626 | 0.040626 | 0.0 | 0.30 Output | 4.2684e-05 | 4.2684e-05 | 4.2684e-05 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 1.02 Other | | 0.02089 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 349496.0 ave 349496 max 349496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349496 Ave neighs/atom = 174.74800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790468576676, Press = 0.289151862274457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8195.8536 -8195.8536 -8270.3372 -8270.3372 288.2592 288.2592 22244.596 22244.596 1022.83 1022.83 130000 -8191.2713 -8191.2713 -8269.3414 -8269.3414 302.13919 302.13919 22264.489 22264.489 513.3316 513.3316 Loop time of 13.4892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.134 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 | 13.29 | 13.29 | 13.29 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04063 | 0.04063 | 0.04063 | 0.0 | 0.30 Output | 5.5695e-05 | 5.5695e-05 | 5.5695e-05 | 0.0 | 0.00 Modify | 0.13792 | 0.13792 | 0.13792 | 0.0 | 1.02 Other | | 0.02081 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349310.0 ave 349310 max 349310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349310 Ave neighs/atom = 174.65500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794133125044, Press = 0.295650414514708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8191.2713 -8191.2713 -8269.3414 -8269.3414 302.13919 302.13919 22264.489 22264.489 513.3316 513.3316 131000 -8193.2233 -8193.2233 -8269.459 -8269.459 295.04028 295.04028 22255.319 22255.319 518.46377 518.46377 Loop time of 13.5099 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.020 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 | 13.309 | 13.309 | 13.309 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041169 | 0.041169 | 0.041169 | 0.0 | 0.30 Output | 4.243e-05 | 4.243e-05 | 4.243e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.02 Other | | 0.02102 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349822.0 ave 349822 max 349822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349822 Ave neighs/atom = 174.91100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807449825973, Press = 0.0116226366531432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8193.2233 -8193.2233 -8269.459 -8269.459 295.04028 295.04028 22255.319 22255.319 518.46377 518.46377 132000 -8193.2692 -8193.2692 -8269.1789 -8269.1789 293.77808 293.77808 22257.832 22257.832 289.07537 289.07537 Loop time of 13.5049 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.047 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 | 13.305 | 13.305 | 13.305 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040806 | 0.040806 | 0.040806 | 0.0 | 0.30 Output | 4.2287e-05 | 4.2287e-05 | 4.2287e-05 | 0.0 | 0.00 Modify | 0.13837 | 0.13837 | 0.13837 | 0.0 | 1.02 Other | | 0.02095 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 349672.0 ave 349672 max 349672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349672 Ave neighs/atom = 174.83600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830012676459, Press = -0.244379212194701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8193.2692 -8193.2692 -8269.1789 -8269.1789 293.77808 293.77808 22257.832 22257.832 289.07537 289.07537 133000 -8190.9399 -8190.9399 -8268.0772 -8268.0772 298.52924 298.52924 22299.781 22299.781 -2714.2831 -2714.2831 Loop time of 13.5039 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.053 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 | 13.304 | 13.304 | 13.304 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040626 | 0.040626 | 0.040626 | 0.0 | 0.30 Output | 5.2761e-05 | 5.2761e-05 | 5.2761e-05 | 0.0 | 0.00 Modify | 0.13827 | 0.13827 | 0.13827 | 0.0 | 1.02 Other | | 0.02099 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 349536.0 ave 349536 max 349536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349536 Ave neighs/atom = 174.76800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832349278734, Press = -0.306131035758282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8190.9399 -8190.9399 -8268.0772 -8268.0772 298.52924 298.52924 22299.781 22299.781 -2714.2831 -2714.2831 134000 -8196.2379 -8196.2379 -8269.3974 -8269.3974 283.13497 283.13497 22293.488 22293.488 -2598.1572 -2598.1572 Loop time of 13.4983 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.750 hours/ns, 74.083 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 | 13.298 | 13.298 | 13.298 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041157 | 0.041157 | 0.041157 | 0.0 | 0.30 Output | 4.2169e-05 | 4.2169e-05 | 4.2169e-05 | 0.0 | 0.00 Modify | 0.13841 | 0.13841 | 0.13841 | 0.0 | 1.03 Other | | 0.0209 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 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: 349082.0 ave 349082 max 349082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349082 Ave neighs/atom = 174.54100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83335294823, Press = -0.697856895046591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8196.2379 -8196.2379 -8269.3974 -8269.3974 283.13497 283.13497 22293.488 22293.488 -2598.1572 -2598.1572 135000 -8191.994 -8191.994 -8270.6698 -8270.6698 304.48334 304.48334 22306.009 22306.009 -3627.1836 -3627.1836 Loop time of 13.501 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.069 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 | 13.301 | 13.301 | 13.301 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040845 | 0.040845 | 0.040845 | 0.0 | 0.30 Output | 5.7586e-05 | 5.7586e-05 | 5.7586e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.0208 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349040.0 ave 349040 max 349040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349040 Ave neighs/atom = 174.52000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819673264502, Press = -0.804652123540799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8191.994 -8191.994 -8270.6698 -8270.6698 304.48334 304.48334 22306.009 22306.009 -3627.1836 -3627.1836 136000 -8195.5776 -8195.5776 -8270.0914 -8270.0914 288.37617 288.37617 22252.344 22252.344 415.69819 415.69819 Loop time of 13.493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.113 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 | 13.293 | 13.293 | 13.293 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 0.30 Output | 4.8948e-05 | 4.8948e-05 | 4.8948e-05 | 0.0 | 0.00 Modify | 0.13833 | 0.13833 | 0.13833 | 0.0 | 1.03 Other | | 0.02082 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349134.0 ave 349134 max 349134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349134 Ave neighs/atom = 174.56700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80910939045, Press = -0.83338980545213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8195.5776 -8195.5776 -8270.0914 -8270.0914 288.37617 288.37617 22252.344 22252.344 415.69819 415.69819 137000 -8193.4945 -8193.4945 -8268.9484 -8268.9484 292.01443 292.01443 22235.409 22235.409 2273.9706 2273.9706 Loop time of 13.5172 on 1 procs for 1000 steps with 2000 atoms Performance: 6.392 ns/day, 3.755 hours/ns, 73.980 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 | 13.318 | 13.318 | 13.318 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040763 | 0.040763 | 0.040763 | 0.0 | 0.30 Output | 4.4006e-05 | 4.4006e-05 | 4.4006e-05 | 0.0 | 0.00 Modify | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.02 Other | | 0.02068 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349950.0 ave 349950 max 349950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349950 Ave neighs/atom = 174.97500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828895573436, Press = -0.408880183580438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8193.4945 -8193.4945 -8268.9484 -8268.9484 292.01443 292.01443 22235.409 22235.409 2273.9706 2273.9706 138000 -8190.9968 -8190.9968 -8267.1605 -8267.1605 294.76161 294.76161 22254.751 22254.751 1748.4184 1748.4184 Loop time of 13.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.010 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 | 13.313 | 13.313 | 13.313 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040702 | 0.040702 | 0.040702 | 0.0 | 0.30 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.00 Modify | 0.13772 | 0.13772 | 0.13772 | 0.0 | 1.02 Other | | 0.02072 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539.00 ave 5539 max 5539 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: 349866.0 ave 349866 max 349866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349866 Ave neighs/atom = 174.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839497813139, Press = 0.0138095853192206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8190.9968 -8190.9968 -8267.1605 -8267.1605 294.76161 294.76161 22254.751 22254.751 1748.4184 1748.4184 139000 -8194.745 -8194.745 -8268.7962 -8268.7962 286.58595 286.58595 22265.086 22265.086 -120.09828 -120.09828 Loop time of 13.5077 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.032 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 | 13.308 | 13.308 | 13.308 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040801 | 0.040801 | 0.040801 | 0.0 | 0.30 Output | 5.8397e-05 | 5.8397e-05 | 5.8397e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.02 Other | | 0.02091 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349230.0 ave 349230 max 349230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349230 Ave neighs/atom = 174.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844114459496, Press = 0.0698769982128789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8194.745 -8194.745 -8268.7962 -8268.7962 286.58595 286.58595 22265.086 22265.086 -120.09828 -120.09828 140000 -8191.361 -8191.361 -8267.2304 -8267.2304 293.62251 293.62251 22293.155 22293.155 -1426.3365 -1426.3365 Loop time of 13.5062 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.040 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 | 13.306 | 13.306 | 13.306 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040874 | 0.040874 | 0.040874 | 0.0 | 0.30 Output | 4.2368e-05 | 4.2368e-05 | 4.2368e-05 | 0.0 | 0.00 Modify | 0.13817 | 0.13817 | 0.13817 | 0.0 | 1.02 Other | | 0.02098 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 349338.0 ave 349338 max 349338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349338 Ave neighs/atom = 174.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833737885448, Press = -0.355807979577523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8191.361 -8191.361 -8267.2304 -8267.2304 293.62251 293.62251 22293.155 22293.155 -1426.3365 -1426.3365 141000 -8190.2804 -8190.2804 -8268.7083 -8268.7083 303.5238 303.5238 22293.548 22293.548 -2259.54 -2259.54 Loop time of 13.503 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.751 hours/ns, 74.058 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 | 13.304 | 13.304 | 13.304 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040569 | 0.040569 | 0.040569 | 0.0 | 0.30 Output | 4.2412e-05 | 4.2412e-05 | 4.2412e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 1.02 Other | | 0.02065 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 348798.0 ave 348798 max 348798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348798 Ave neighs/atom = 174.39900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835357008251, Press = -0.489421107066578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8190.2804 -8190.2804 -8268.7083 -8268.7083 303.5238 303.5238 22293.548 22293.548 -2259.54 -2259.54 142000 -8194.0207 -8194.0207 -8268.9627 -8268.9627 290.03357 290.03357 22286.996 22286.996 -2104.1513 -2104.1513 Loop time of 13.4875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.747 hours/ns, 74.143 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 | 13.288 | 13.288 | 13.288 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040776 | 0.040776 | 0.040776 | 0.0 | 0.30 Output | 4.2228e-05 | 4.2228e-05 | 4.2228e-05 | 0.0 | 0.00 Modify | 0.13792 | 0.13792 | 0.13792 | 0.0 | 1.02 Other | | 0.02079 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 349022.0 ave 349022 max 349022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349022 Ave neighs/atom = 174.51100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855765308723, Press = -0.803920556923417 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8194.0207 -8194.0207 -8268.9627 -8268.9627 290.03357 290.03357 22286.996 22286.996 -2104.1513 -2104.1513 143000 -8192.7116 -8192.7116 -8268.49 -8268.49 293.27024 293.27024 22265.083 22265.083 -305.48144 -305.48144 Loop time of 13.4911 on 1 procs for 1000 steps with 2000 atoms Performance: 6.404 ns/day, 3.748 hours/ns, 74.123 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 | 13.291 | 13.291 | 13.291 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.30 Output | 5.4547e-05 | 5.4547e-05 | 5.4547e-05 | 0.0 | 0.00 Modify | 0.13847 | 0.13847 | 0.13847 | 0.0 | 1.03 Other | | 0.021 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349012.0 ave 349012 max 349012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349012 Ave neighs/atom = 174.50600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866091290058, Press = -1.323588429055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8192.7116 -8192.7116 -8268.49 -8268.49 293.27024 293.27024 22265.083 22265.083 -305.48144 -305.48144 144000 -8193.7648 -8193.7648 -8269.0564 -8269.0564 291.38654 291.38654 22249.155 22249.155 1260.622 1260.622 Loop time of 13.5122 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.007 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 | 13.312 | 13.312 | 13.312 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041112 | 0.041112 | 0.041112 | 0.0 | 0.30 Output | 4.2702e-05 | 4.2702e-05 | 4.2702e-05 | 0.0 | 0.00 Modify | 0.13792 | 0.13792 | 0.13792 | 0.0 | 1.02 Other | | 0.0208 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 349568.0 ave 349568 max 349568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349568 Ave neighs/atom = 174.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869396809276, Press = -0.730076351681461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8193.7648 -8193.7648 -8269.0564 -8269.0564 291.38654 291.38654 22249.155 22249.155 1260.622 1260.622 145000 -8192.1328 -8192.1328 -8267.3976 -8267.3976 291.28272 291.28272 22255.133 22255.133 1565.6724 1565.6724 Loop time of 13.5068 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.037 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 | 13.308 | 13.308 | 13.308 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040755 | 0.040755 | 0.040755 | 0.0 | 0.30 Output | 4.2591e-05 | 4.2591e-05 | 4.2591e-05 | 0.0 | 0.00 Modify | 0.13772 | 0.13772 | 0.13772 | 0.0 | 1.02 Other | | 0.02074 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 349874.0 ave 349874 max 349874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349874 Ave neighs/atom = 174.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861347298148, Press = -0.338187647422534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8192.1328 -8192.1328 -8267.3976 -8267.3976 291.28272 291.28272 22255.133 22255.133 1565.6724 1565.6724 146000 -8193.0516 -8193.0516 -8268.5591 -8268.5591 292.22164 292.22164 22220.2 22220.2 3409.1255 3409.1255 Loop time of 13.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.094 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 | 13.296 | 13.296 | 13.296 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040977 | 0.040977 | 0.040977 | 0.0 | 0.30 Output | 4.4275e-05 | 4.4275e-05 | 4.4275e-05 | 0.0 | 0.00 Modify | 0.13793 | 0.13793 | 0.13793 | 0.0 | 1.02 Other | | 0.02094 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 349788.0 ave 349788 max 349788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349788 Ave neighs/atom = 174.89400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849330594962, Press = -0.522217186126812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8193.0516 -8193.0516 -8268.5591 -8268.5591 292.22164 292.22164 22220.2 22220.2 3409.1255 3409.1255 147000 -8191.9241 -8191.9241 -8268.4728 -8268.4728 296.25118 296.25118 22218.998 22218.998 3670.5916 3670.5916 Loop time of 13.52 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.756 hours/ns, 73.964 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 | 13.32 | 13.32 | 13.32 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040961 | 0.040961 | 0.040961 | 0.0 | 0.30 Output | 4.2516e-05 | 4.2516e-05 | 4.2516e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 1.02 Other | | 0.02091 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 350212.0 ave 350212 max 350212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350212 Ave neighs/atom = 175.10600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835215047472, Press = -0.263542063755771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8191.9241 -8191.9241 -8268.4728 -8268.4728 296.25118 296.25118 22218.998 22218.998 3670.5916 3670.5916 148000 -8195.5088 -8195.5088 -8268.7881 -8268.7881 283.59822 283.59822 22243.038 22243.038 1808.0424 1808.0424 Loop time of 13.5091 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.753 hours/ns, 74.024 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 | 13.31 | 13.31 | 13.31 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.30 Output | 5.6883e-05 | 5.6883e-05 | 5.6883e-05 | 0.0 | 0.00 Modify | 0.13814 | 0.13814 | 0.13814 | 0.0 | 1.02 Other | | 0.02083 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 350290.0 ave 350290 max 350290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350290 Ave neighs/atom = 175.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832220296385, Press = -0.0110783863167043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8195.5088 -8195.5088 -8268.7881 -8268.7881 283.59822 283.59822 22243.038 22243.038 1808.0424 1808.0424 149000 -8190.2904 -8190.2904 -8268.6233 -8268.6233 303.15671 303.15671 22282.983 22282.983 -1177.2513 -1177.2513 Loop time of 13.5071 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.035 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 | 13.307 | 13.307 | 13.307 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040626 | 0.040626 | 0.040626 | 0.0 | 0.30 Output | 4.2104e-05 | 4.2104e-05 | 4.2104e-05 | 0.0 | 0.00 Modify | 0.13847 | 0.13847 | 0.13847 | 0.0 | 1.03 Other | | 0.02097 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 349908.0 ave 349908 max 349908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349908 Ave neighs/atom = 174.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831645966007, Press = -0.310871284021551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8190.2904 -8190.2904 -8268.6233 -8268.6233 303.15671 303.15671 22282.983 22282.983 -1177.2513 -1177.2513 150000 -8195.7798 -8195.7798 -8270.3356 -8270.3356 288.53854 288.53854 22291.845 22291.845 -2710.288 -2710.288 Loop time of 13.4875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.747 hours/ns, 74.143 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 | 13.287 | 13.287 | 13.287 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040619 | 0.040619 | 0.040619 | 0.0 | 0.30 Output | 4.2313e-05 | 4.2313e-05 | 4.2313e-05 | 0.0 | 0.00 Modify | 0.13829 | 0.13829 | 0.13829 | 0.0 | 1.03 Other | | 0.02103 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349484.0 ave 349484 max 349484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349484 Ave neighs/atom = 174.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838578545927, Press = -0.802247266759613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8195.7798 -8195.7798 -8270.3356 -8270.3356 288.53854 288.53854 22291.845 22291.845 -2710.288 -2710.288 151000 -8191.4465 -8191.4465 -8268.7174 -8268.7174 299.04636 299.04636 22273.726 22273.726 -711.26065 -711.26065 Loop time of 13.4861 on 1 procs for 1000 steps with 2000 atoms Performance: 6.407 ns/day, 3.746 hours/ns, 74.150 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 | 13.286 | 13.286 | 13.286 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 0.30 Output | 4.2319e-05 | 4.2319e-05 | 4.2319e-05 | 0.0 | 0.00 Modify | 0.13841 | 0.13841 | 0.13841 | 0.0 | 1.03 Other | | 0.02101 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5498.00 ave 5498 max 5498 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: 348970.0 ave 348970 max 348970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348970 Ave neighs/atom = 174.48500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830139510142, Press = -0.605254984155784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8191.4465 -8191.4465 -8268.7174 -8268.7174 299.04636 299.04636 22273.726 22273.726 -711.26065 -711.26065 152000 -8197.4297 -8197.4297 -8268.5866 -8268.5866 275.38437 275.38437 22251.794 22251.794 1080.1358 1080.1358 Loop time of 13.5058 on 1 procs for 1000 steps with 2000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.042 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 | 13.306 | 13.306 | 13.306 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040828 | 0.040828 | 0.040828 | 0.0 | 0.30 Output | 5.7245e-05 | 5.7245e-05 | 5.7245e-05 | 0.0 | 0.00 Modify | 0.13787 | 0.13787 | 0.13787 | 0.0 | 1.02 Other | | 0.02053 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 349318.0 ave 349318 max 349318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349318 Ave neighs/atom = 174.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815308769842, Press = -0.328903384156978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8197.4297 -8197.4297 -8268.5866 -8268.5866 275.38437 275.38437 22251.794 22251.794 1080.1358 1080.1358 153000 -8192.1454 -8192.1454 -8267.5752 -8267.5752 291.92123 291.92123 22275.75 22275.75 -129.46602 -129.46602 Loop time of 13.4799 on 1 procs for 1000 steps with 2000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.185 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 | 13.281 | 13.281 | 13.281 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040693 | 0.040693 | 0.040693 | 0.0 | 0.30 Output | 4.2365e-05 | 4.2365e-05 | 4.2365e-05 | 0.0 | 0.00 Modify | 0.13776 | 0.13776 | 0.13776 | 0.0 | 1.02 Other | | 0.02065 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 349768.0 ave 349768 max 349768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349768 Ave neighs/atom = 174.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811387142586, Press = -0.234153961657301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8192.1454 -8192.1454 -8267.5752 -8267.5752 291.92123 291.92123 22275.75 22275.75 -129.46602 -129.46602 154000 -8192.0033 -8192.0033 -8267.1421 -8267.1421 290.79481 290.79481 22271.848 22271.848 168.20101 168.20101 Loop time of 13.494 on 1 procs for 1000 steps with 2000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.107 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 | 13.295 | 13.295 | 13.295 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 0.30 Output | 4.2291e-05 | 4.2291e-05 | 4.2291e-05 | 0.0 | 0.00 Modify | 0.13777 | 0.13777 | 0.13777 | 0.0 | 1.02 Other | | 0.0208 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349184.0 ave 349184 max 349184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349184 Ave neighs/atom = 174.59200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814192231725, Press = -0.000282059670036924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8192.0033 -8192.0033 -8267.1421 -8267.1421 290.79481 290.79481 22271.848 22271.848 168.20101 168.20101 155000 -8193.8045 -8193.8045 -8270.0253 -8270.0253 294.98236 294.98236 22274.8 22274.8 -778.59582 -778.59582 Loop time of 13.4918 on 1 procs for 1000 steps with 2000 atoms Performance: 6.404 ns/day, 3.748 hours/ns, 74.119 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 | 13.292 | 13.292 | 13.292 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040914 | 0.040914 | 0.040914 | 0.0 | 0.30 Output | 4.2476e-05 | 4.2476e-05 | 4.2476e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.02 Other | | 0.02099 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349408.0 ave 349408 max 349408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349408 Ave neighs/atom = 174.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835840658689, Press = 0.17202302118068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8193.8045 -8193.8045 -8270.0253 -8270.0253 294.98236 294.98236 22274.8 22274.8 -778.59582 -778.59582 156000 -8190.0849 -8190.0849 -8266.1757 -8266.1757 294.47946 294.47946 22303.561 22303.561 -2114.9763 -2114.9763 Loop time of 13.5185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.973 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 | 13.319 | 13.319 | 13.319 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040843 | 0.040843 | 0.040843 | 0.0 | 0.30 Output | 4.354e-05 | 4.354e-05 | 4.354e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.02098 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 349736.0 ave 349736 max 349736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349736 Ave neighs/atom = 174.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848665327947, Press = 0.194890553060313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8190.0849 -8190.0849 -8266.1757 -8266.1757 294.47946 294.47946 22303.561 22303.561 -2114.9763 -2114.9763 157000 -8192.9416 -8192.9416 -8268.0196 -8268.0196 290.55982 290.55982 22310.86 22310.86 -3309.4523 -3309.4523 Loop time of 13.5004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.072 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 | 13.3 | 13.3 | 13.3 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040863 | 0.040863 | 0.040863 | 0.0 | 0.30 Output | 5.8349e-05 | 5.8349e-05 | 5.8349e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 1.02 Other | | 0.021 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 348788.0 ave 348788 max 348788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348788 Ave neighs/atom = 174.39400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848218170085, Press = -0.159772216988343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8192.9416 -8192.9416 -8268.0196 -8268.0196 290.55982 290.55982 22310.86 22310.86 -3309.4523 -3309.4523 158000 -8195.605 -8195.605 -8269.5616 -8269.5616 286.21999 286.21999 22269.788 22269.788 -967.66742 -967.66742 Loop time of 13.4993 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.078 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 | 13.299 | 13.299 | 13.299 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041149 | 0.041149 | 0.041149 | 0.0 | 0.30 Output | 4.2063e-05 | 4.2063e-05 | 4.2063e-05 | 0.0 | 0.00 Modify | 0.13822 | 0.13822 | 0.13822 | 0.0 | 1.02 Other | | 0.02095 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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: 348878.0 ave 348878 max 348878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348878 Ave neighs/atom = 174.43900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849912761895, Press = -0.300392332610887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8195.605 -8195.605 -8269.5616 -8269.5616 286.21999 286.21999 22269.788 22269.788 -967.66742 -967.66742 159000 -8188.7726 -8188.7726 -8267.5952 -8267.5952 305.0518 305.0518 22285.003 22285.003 -931.43656 -931.43656 Loop time of 13.483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.408 ns/day, 3.745 hours/ns, 74.168 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 | 13.283 | 13.283 | 13.283 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041247 | 0.041247 | 0.041247 | 0.0 | 0.31 Output | 4.2613e-05 | 4.2613e-05 | 4.2613e-05 | 0.0 | 0.00 Modify | 0.13813 | 0.13813 | 0.13813 | 0.0 | 1.02 Other | | 0.02092 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349300.0 ave 349300 max 349300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349300 Ave neighs/atom = 174.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860691573918, Press = -0.887364205375157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8188.7726 -8188.7726 -8267.5952 -8267.5952 305.0518 305.0518 22285.003 22285.003 -931.43656 -931.43656 160000 -8194.7639 -8194.7639 -8270.1435 -8270.1435 291.72704 291.72704 22225.678 22225.678 2823.6232 2823.6232 Loop time of 13.488 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.747 hours/ns, 74.140 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 | 13.288 | 13.288 | 13.288 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040782 | 0.040782 | 0.040782 | 0.0 | 0.30 Output | 4.2671e-05 | 4.2671e-05 | 4.2671e-05 | 0.0 | 0.00 Modify | 0.13822 | 0.13822 | 0.13822 | 0.0 | 1.02 Other | | 0.0209 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 349676.0 ave 349676 max 349676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349676 Ave neighs/atom = 174.83800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870935250728, Press = -0.684158119141444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8194.7639 -8194.7639 -8270.1435 -8270.1435 291.72704 291.72704 22225.678 22225.678 2823.6232 2823.6232 161000 -8193.1209 -8193.1209 -8269.5313 -8269.5313 295.7163 295.7163 22250.264 22250.264 1383.19 1383.19 Loop time of 13.531 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.905 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 | 13.332 | 13.332 | 13.332 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.30 Output | 5.8151e-05 | 5.8151e-05 | 5.8151e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 1.02 Other | | 0.02065 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350260.0 ave 350260 max 350260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350260 Ave neighs/atom = 175.13000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882776209343, Press = -0.10967173555934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8193.1209 -8193.1209 -8269.5313 -8269.5313 295.7163 295.7163 22250.264 22250.264 1383.19 1383.19 162000 -8191.1641 -8191.1641 -8268.0249 -8268.0249 297.45916 297.45916 22259.649 22259.649 459.82442 459.82442 Loop time of 13.5156 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.989 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 | 13.316 | 13.316 | 13.316 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040619 | 0.040619 | 0.040619 | 0.0 | 0.30 Output | 4.9398e-05 | 4.9398e-05 | 4.9398e-05 | 0.0 | 0.00 Modify | 0.13806 | 0.13806 | 0.13806 | 0.0 | 1.02 Other | | 0.02061 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 349984.0 ave 349984 max 349984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349984 Ave neighs/atom = 174.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893362320687, Press = -0.16725426717118 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8191.1641 -8191.1641 -8268.0249 -8268.0249 297.45916 297.45916 22259.649 22259.649 459.82442 459.82442 163000 -8195.1184 -8195.1184 -8270.5523 -8270.5523 291.93723 291.93723 22261.819 22261.819 -415.60752 -415.60752 Loop time of 13.5004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.072 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 | 13.301 | 13.301 | 13.301 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.30 Output | 4.2154e-05 | 4.2154e-05 | 4.2154e-05 | 0.0 | 0.00 Modify | 0.13793 | 0.13793 | 0.13793 | 0.0 | 1.02 Other | | 0.02083 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 349322.0 ave 349322 max 349322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349322 Ave neighs/atom = 174.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910806518485, Press = -0.23425656370014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8195.1184 -8195.1184 -8270.5523 -8270.5523 291.93723 291.93723 22261.819 22261.819 -415.60752 -415.60752 164000 -8194.4479 -8194.4479 -8269.8932 -8269.8932 291.98106 291.98106 22258.228 22258.228 204.24197 204.24197 Loop time of 13.4976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.087 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 | 13.298 | 13.298 | 13.298 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040723 | 0.040723 | 0.040723 | 0.0 | 0.30 Output | 4.2762e-05 | 4.2762e-05 | 4.2762e-05 | 0.0 | 0.00 Modify | 0.13831 | 0.13831 | 0.13831 | 0.0 | 1.02 Other | | 0.02082 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 349732.0 ave 349732 max 349732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349732 Ave neighs/atom = 174.86600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911320037158, Press = -0.434068415121858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8194.4479 -8194.4479 -8269.8932 -8269.8932 291.98106 291.98106 22258.228 22258.228 204.24197 204.24197 165000 -8193.4931 -8193.4931 -8269.9527 -8269.9527 295.90643 295.90643 22239.393 22239.393 1771.0057 1771.0057 Loop time of 13.5185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.972 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 | 13.318 | 13.318 | 13.318 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040867 | 0.040867 | 0.040867 | 0.0 | 0.30 Output | 4.2345e-05 | 4.2345e-05 | 4.2345e-05 | 0.0 | 0.00 Modify | 0.13818 | 0.13818 | 0.13818 | 0.0 | 1.02 Other | | 0.02102 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 349856.0 ave 349856 max 349856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349856 Ave neighs/atom = 174.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912777642526, Press = -0.511679393236395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8193.4931 -8193.4931 -8269.9527 -8269.9527 295.90643 295.90643 22239.393 22239.393 1771.0057 1771.0057 166000 -8193.3695 -8193.3695 -8270.0071 -8270.0071 296.59554 296.59554 22231.101 22231.101 2870.7105 2870.7105 Loop time of 13.5089 on 1 procs for 1000 steps with 2000 atoms Performance: 6.396 ns/day, 3.752 hours/ns, 74.025 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 | 13.309 | 13.309 | 13.309 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040827 | 0.040827 | 0.040827 | 0.0 | 0.30 Output | 5.8214e-05 | 5.8214e-05 | 5.8214e-05 | 0.0 | 0.00 Modify | 0.13831 | 0.13831 | 0.13831 | 0.0 | 1.02 Other | | 0.02081 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 349932.0 ave 349932 max 349932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349932 Ave neighs/atom = 174.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895854849313, Press = -0.147289746858783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8193.3695 -8193.3695 -8270.0071 -8270.0071 296.59554 296.59554 22231.101 22231.101 2870.7105 2870.7105 167000 -8192.5386 -8192.5386 -8269.8399 -8269.8399 299.16378 299.16378 22263.838 22263.838 -228.57876 -228.57876 Loop time of 13.4939 on 1 procs for 1000 steps with 2000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.108 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 | 13.294 | 13.294 | 13.294 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 0.30 Output | 4.1827e-05 | 4.1827e-05 | 4.1827e-05 | 0.0 | 0.00 Modify | 0.13808 | 0.13808 | 0.13808 | 0.0 | 1.02 Other | | 0.02078 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 350010.0 ave 350010 max 350010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350010 Ave neighs/atom = 175.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900416832368, Press = -0.0561235452055639 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8192.5386 -8192.5386 -8269.8399 -8269.8399 299.16378 299.16378 22263.838 22263.838 -228.57876 -228.57876 168000 -8193.8548 -8193.8548 -8271.6789 -8271.6789 301.18731 301.18731 22281.523 22281.523 -2419.7453 -2419.7453 Loop time of 13.51 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.019 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 | 13.31 | 13.31 | 13.31 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040873 | 0.040873 | 0.040873 | 0.0 | 0.30 Output | 4.2357e-05 | 4.2357e-05 | 4.2357e-05 | 0.0 | 0.00 Modify | 0.13802 | 0.13802 | 0.13802 | 0.0 | 1.02 Other | | 0.02081 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349564.0 ave 349564 max 349564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349564 Ave neighs/atom = 174.78200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882844979962, Press = 0.0115032028967381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8193.8548 -8193.8548 -8271.6789 -8271.6789 301.18731 301.18731 22281.523 22281.523 -2419.7453 -2419.7453 169000 -8193.4993 -8193.4993 -8267.3452 -8267.3452 285.79104 285.79104 22281.39 22281.39 -853.05389 -853.05389 Loop time of 13.4843 on 1 procs for 1000 steps with 2000 atoms Performance: 6.407 ns/day, 3.746 hours/ns, 74.161 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 | 13.285 | 13.285 | 13.285 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 0.30 Output | 4.2935e-05 | 4.2935e-05 | 4.2935e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.02073 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 349118.0 ave 349118 max 349118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349118 Ave neighs/atom = 174.55900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88595235433, Press = -0.249660795784816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8193.4993 -8193.4993 -8267.3452 -8267.3452 285.79104 285.79104 22281.39 22281.39 -853.05389 -853.05389 170000 -8194.3795 -8194.3795 -8268.4291 -8268.4291 286.5796 286.5796 22277.501 22277.501 -1111.5968 -1111.5968 Loop time of 13.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.938 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 | 13.325 | 13.325 | 13.325 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040687 | 0.040687 | 0.040687 | 0.0 | 0.30 Output | 5.5628e-05 | 5.5628e-05 | 5.5628e-05 | 0.0 | 0.00 Modify | 0.13831 | 0.13831 | 0.13831 | 0.0 | 1.02 Other | | 0.02092 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349310.0 ave 349310 max 349310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349310 Ave neighs/atom = 174.65500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89170666225, Press = -0.244456126346919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8194.3795 -8194.3795 -8268.4291 -8268.4291 286.5796 286.5796 22277.501 22277.501 -1111.5968 -1111.5968 171000 -8192.4998 -8192.4998 -8267.9918 -8267.9918 292.16169 292.16169 22310.855 22310.855 -3363.4925 -3363.4925 Loop time of 13.5127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.754 hours/ns, 74.004 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 | 13.312 | 13.312 | 13.312 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041035 | 0.041035 | 0.041035 | 0.0 | 0.30 Output | 4.8467e-05 | 4.8467e-05 | 4.8467e-05 | 0.0 | 0.00 Modify | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.02 Other | | 0.02094 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 349250.0 ave 349250 max 349250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349250 Ave neighs/atom = 174.62500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898690480634, Press = 0.137239466054375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8192.4998 -8192.4998 -8267.9918 -8267.9918 292.16169 292.16169 22310.855 22310.855 -3363.4925 -3363.4925 172000 -8191.0935 -8191.0935 -8267.2022 -8267.2022 294.54875 294.54875 22304.285 22304.285 -2504.4107 -2504.4107 Loop time of 13.5017 on 1 procs for 1000 steps with 2000 atoms Performance: 6.399 ns/day, 3.750 hours/ns, 74.065 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 | 13.302 | 13.302 | 13.302 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 0.30 Output | 4.2704e-05 | 4.2704e-05 | 4.2704e-05 | 0.0 | 0.00 Modify | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.02 Other | | 0.02091 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500.00 ave 5500 max 5500 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: 348656.0 ave 348656 max 348656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348656 Ave neighs/atom = 174.32800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916474143983, Press = -0.262035512541914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8191.0935 -8191.0935 -8267.2022 -8267.2022 294.54875 294.54875 22304.285 22304.285 -2504.4107 -2504.4107 173000 -8191.3365 -8191.3365 -8268.3203 -8268.3203 297.93559 297.93559 22288.708 22288.708 -1437.5718 -1437.5718 Loop time of 13.5096 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.022 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 | 13.309 | 13.309 | 13.309 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040867 | 0.040867 | 0.040867 | 0.0 | 0.30 Output | 4.2444e-05 | 4.2444e-05 | 4.2444e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.02 Other | | 0.02098 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 348774.0 ave 348774 max 348774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348774 Ave neighs/atom = 174.38700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921322717099, Press = -0.618912124419446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8191.3365 -8191.3365 -8268.3203 -8268.3203 297.93559 297.93559 22288.708 22288.708 -1437.5718 -1437.5718 174000 -8194.6383 -8194.6383 -8269.1224 -8269.1224 288.26132 288.26132 22252.345 22252.345 880.26962 880.26962 Loop time of 13.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.398 ns/day, 3.751 hours/ns, 74.055 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 | 13.303 | 13.303 | 13.303 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040917 | 0.040917 | 0.040917 | 0.0 | 0.30 Output | 5.4767e-05 | 5.4767e-05 | 5.4767e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 1.02 Other | | 0.02092 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5502.00 ave 5502 max 5502 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: 349182.0 ave 349182 max 349182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349182 Ave neighs/atom = 174.59100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940229551372, Press = -0.650614398121964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8194.6383 -8194.6383 -8269.1224 -8269.1224 288.26132 288.26132 22252.345 22252.345 880.26962 880.26962 175000 -8191.2019 -8191.2019 -8268.263 -8268.263 298.23412 298.23412 22259.943 22259.943 1021.3722 1021.3722 Loop time of 13.5002 on 1 procs for 1000 steps with 2000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.073 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 | 13.3 | 13.3 | 13.3 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040817 | 0.040817 | 0.040817 | 0.0 | 0.30 Output | 4.285e-05 | 4.285e-05 | 4.285e-05 | 0.0 | 0.00 Modify | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.02 Other | | 0.02094 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 349760.0 ave 349760 max 349760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349760 Ave neighs/atom = 174.88000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9423046872, Press = -0.250424054572139 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8191.2019 -8191.2019 -8268.263 -8268.263 298.23412 298.23412 22259.943 22259.943 1021.3722 1021.3722 176000 -8193.2815 -8193.2815 -8270.7225 -8270.7225 299.70451 299.70451 22257.554 22257.554 65.138725 65.138725 Loop time of 13.5097 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.021 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 | 13.31 | 13.31 | 13.31 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040728 | 0.040728 | 0.040728 | 0.0 | 0.30 Output | 4.3135e-05 | 4.3135e-05 | 4.3135e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 1.02 Other | | 0.02094 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 349460.0 ave 349460 max 349460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349460 Ave neighs/atom = 174.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954833924696, Press = 0.345443608236453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8193.2815 -8193.2815 -8270.7225 -8270.7225 299.70451 299.70451 22257.554 22257.554 65.138725 65.138725 177000 -8191.2575 -8191.2575 -8267.3138 -8267.3138 294.34569 294.34569 22272.569 22272.569 -272.56627 -272.56627 Loop time of 13.4905 on 1 procs for 1000 steps with 2000 atoms Performance: 6.404 ns/day, 3.747 hours/ns, 74.126 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 | 13.29 | 13.29 | 13.29 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040819 | 0.040819 | 0.040819 | 0.0 | 0.30 Output | 4.237e-05 | 4.237e-05 | 4.237e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 1.03 Other | | 0.021 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5495.00 ave 5495 max 5495 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: 349690.0 ave 349690 max 349690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349690 Ave neighs/atom = 174.84500 Neighbor list builds = 0 Dangerous builds = 0 22265.1526388318 LAMMPS calculation completed