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 = 2.8502431 2.8502431 2.8502431 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.502431 28.502431 28.502431) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.502431 28.502431 28.502431) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23155.0486762528 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_304347095149_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.2661 -8515.2661 -8580.6777 -8580.6777 253.15 253.15 23155.049 23155.049 3017.3681 3017.3681 1000 -8448.0954 -8448.0954 -8511.4817 -8511.4817 245.31128 245.31128 23385.632 23385.632 -2768.1037 -2768.1037 Loop time of 261.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.606 hours/ns, 3.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.81 | 260.81 | 260.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.04 Output | 0.00030111 | 0.00030111 | 0.00030111 | 0.0 | 0.00 Modify | 0.4046 | 0.4046 | 0.4046 | 0.0 | 0.15 Other | | 0.06526 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8448.0954 -8448.0954 -8511.4817 -8511.4817 245.31128 245.31128 23385.632 23385.632 -2768.1037 -2768.1037 2000 -8447.2073 -8447.2073 -8511.2036 -8511.2036 247.67221 247.67221 23343.921 23343.921 254.50231 254.50231 Loop time of 263.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.091 hours/ns, 3.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.55 | 262.55 | 262.55 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 0.04 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.40777 | 0.40777 | 0.40777 | 0.0 | 0.15 Other | | 0.06545 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131490.0 ave 131490 max 131490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131490 Ave neighs/atom = 65.745000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.2073 -8447.2073 -8511.2036 -8511.2036 247.67221 247.67221 23343.921 23343.921 254.50231 254.50231 3000 -8449.2663 -8449.2663 -8516.7611 -8516.7611 261.21165 261.21165 23340.388 23340.388 -153.87492 -153.87492 Loop time of 268.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.689 hours/ns, 3.719 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.26 | 268.26 | 268.26 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.04 Output | 0.00021974 | 0.00021974 | 0.00021974 | 0.0 | 0.00 Modify | 0.43719 | 0.43719 | 0.43719 | 0.0 | 0.16 Other | | 0.06845 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131352.0 ave 131352 max 131352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131352 Ave neighs/atom = 65.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8449.2663 -8449.2663 -8516.7611 -8516.7611 261.21165 261.21165 23340.388 23340.388 -153.87492 -153.87492 4000 -8446.7489 -8446.7489 -8509.5269 -8509.5269 242.95732 242.95732 23360.774 23360.774 -732.25677 -732.25677 Loop time of 245.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.352 ns/day, 68.242 hours/ns, 4.071 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 | 245.13 | 245.13 | 245.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.04 Output | 0.00019316 | 0.00019316 | 0.00019316 | 0.0 | 0.00 Modify | 0.3716 | 0.3716 | 0.3716 | 0.0 | 0.15 Other | | 0.06338 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130978.0 ave 130978 max 130978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130978 Ave neighs/atom = 65.489000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8446.7489 -8446.7489 -8509.5269 -8509.5269 242.95732 242.95732 23360.774 23360.774 -732.25677 -732.25677 5000 -8449.1581 -8449.1581 -8515.9525 -8515.9525 258.50139 258.50139 23322.815 23322.815 1229.9011 1229.9011 Loop time of 243.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.566 hours/ns, 4.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.71 | 242.71 | 242.71 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098844 | 0.098844 | 0.098844 | 0.0 | 0.04 Output | 0.00015704 | 0.00015704 | 0.00015704 | 0.0 | 0.00 Modify | 0.36535 | 0.36535 | 0.36535 | 0.0 | 0.15 Other | | 0.06182 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131490.0 ave 131490 max 131490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131490 Ave neighs/atom = 65.745000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.926647938141, Press = -193.641723234244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.1581 -8449.1581 -8515.9525 -8515.9525 258.50139 258.50139 23322.815 23322.815 1229.9011 1229.9011 6000 -8447.2421 -8447.2421 -8513.0631 -8513.0631 254.73398 254.73398 23370.219 23370.219 -1638.0995 -1638.0995 Loop time of 231.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.281 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.9 | 230.9 | 230.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09471 | 0.09471 | 0.09471 | 0.0 | 0.04 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.35333 | 0.35333 | 0.35333 | 0.0 | 0.15 Other | | 0.05931 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130998.0 ave 130998 max 130998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130998 Ave neighs/atom = 65.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.650161175628, Press = 12.8024289050525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8447.2421 -8447.2421 -8513.0631 -8513.0631 254.73398 254.73398 23370.219 23370.219 -1638.0995 -1638.0995 7000 -8448.3137 -8448.3137 -8514.9982 -8514.9982 258.07568 258.07568 23333.408 23333.408 613.78421 613.78421 Loop time of 253.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.340 ns/day, 70.489 hours/ns, 3.941 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 | 253.19 | 253.19 | 253.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.04 Output | 0.00018657 | 0.00018657 | 0.00018657 | 0.0 | 0.00 Modify | 0.40881 | 0.40881 | 0.40881 | 0.0 | 0.16 Other | | 0.06347 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131228.0 ave 131228 max 131228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131228 Ave neighs/atom = 65.614000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.020154345995, Press = -52.6067286181535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8448.3137 -8448.3137 -8514.9982 -8514.9982 258.07568 258.07568 23333.408 23333.408 613.78421 613.78421 8000 -8449.3487 -8449.3487 -8512.6115 -8512.6115 244.83357 244.83357 23335.525 23335.525 676.24928 676.24928 Loop time of 267.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.396 hours/ns, 3.734 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.21 | 267.21 | 267.21 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 0.04 Output | 0.00019591 | 0.00019591 | 0.00019591 | 0.0 | 0.00 Modify | 0.44273 | 0.44273 | 0.44273 | 0.0 | 0.17 Other | | 0.06678 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131206.0 ave 131206 max 131206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131206 Ave neighs/atom = 65.603000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.09616009283, Press = 13.8839003066029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8449.3487 -8449.3487 -8512.6115 -8512.6115 244.83357 244.83357 23335.525 23335.525 676.24928 676.24928 9000 -8447.0666 -8447.0666 -8512.2432 -8512.2432 252.23994 252.23994 23361.453 23361.453 -1104.6354 -1104.6354 Loop time of 268.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.603 hours/ns, 3.723 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.95 | 267.95 | 267.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.04 Output | 0.000159 | 0.000159 | 0.000159 | 0.0 | 0.00 Modify | 0.443 | 0.443 | 0.443 | 0.0 | 0.16 Other | | 0.0666 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131276.0 ave 131276 max 131276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131276 Ave neighs/atom = 65.638000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.700084339898, Press = -12.4170971268492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.0666 -8447.0666 -8512.2432 -8512.2432 252.23994 252.23994 23361.453 23361.453 -1104.6354 -1104.6354 10000 -8449.0321 -8449.0321 -8513.1355 -8513.1355 248.08697 248.08697 23319.799 23319.799 1687.8779 1687.8779 Loop time of 260.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.424 hours/ns, 3.835 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 | 260.13 | 260.13 | 260.13 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 0.04 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.42504 | 0.42504 | 0.42504 | 0.0 | 0.16 Other | | 0.06436 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131240.0 ave 131240 max 131240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131240 Ave neighs/atom = 65.620000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.000692588287, Press = 0.725162035924074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8449.0321 -8449.0321 -8513.1355 -8513.1355 248.08697 248.08697 23319.799 23319.799 1687.8779 1687.8779 11000 -8445.6785 -8445.6785 -8511.7565 -8511.7565 255.72862 255.72862 23371.77 23371.77 -1602.5534 -1602.5534 Loop time of 245.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.351 ns/day, 68.280 hours/ns, 4.068 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 | 245.26 | 245.26 | 245.26 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099557 | 0.099557 | 0.099557 | 0.0 | 0.04 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.39098 | 0.39098 | 0.39098 | 0.0 | 0.16 Other | | 0.06222 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131404.0 ave 131404 max 131404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131404 Ave neighs/atom = 65.702000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.590859042296, Press = -3.56590361370047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8445.6785 -8445.6785 -8511.7565 -8511.7565 255.72862 255.72862 23371.77 23371.77 -1602.5534 -1602.5534 12000 -8448.1674 -8448.1674 -8514.7548 -8514.7548 257.7001 257.7001 23324.967 23324.967 1319.8497 1319.8497 Loop time of 239.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.654 hours/ns, 4.167 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.42 | 239.42 | 239.42 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097279 | 0.097279 | 0.097279 | 0.0 | 0.04 Output | 0.00015724 | 0.00015724 | 0.00015724 | 0.0 | 0.00 Modify | 0.3736 | 0.3736 | 0.3736 | 0.0 | 0.16 Other | | 0.06162 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131084.0 ave 131084 max 131084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131084 Ave neighs/atom = 65.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.77091101086, Press = -4.33392781146505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8448.1674 -8448.1674 -8514.7548 -8514.7548 257.7001 257.7001 23324.967 23324.967 1319.8497 1319.8497 13000 -8444.7768 -8444.7768 -8514.093 -8514.093 268.26097 268.26097 23377.99 23377.99 -2298.6682 -2298.6682 Loop time of 252.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.342 ns/day, 70.189 hours/ns, 3.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.11 | 252.11 | 252.11 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.04 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.40229 | 0.40229 | 0.40229 | 0.0 | 0.16 Other | | 0.06445 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131394.0 ave 131394 max 131394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131394 Ave neighs/atom = 65.697000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.108394032774, Press = 0.997116224040912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8444.7768 -8444.7768 -8514.093 -8514.093 268.26097 268.26097 23377.99 23377.99 -2298.6682 -2298.6682 14000 -8447.1761 -8447.1761 -8512.585 -8512.585 253.139 253.139 23329.769 23329.769 1225.972 1225.972 Loop time of 256.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.369 hours/ns, 3.892 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.34 | 256.34 | 256.34 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 0.04 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.41848 | 0.41848 | 0.41848 | 0.0 | 0.16 Other | | 0.06454 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130978.0 ave 130978 max 130978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130978 Ave neighs/atom = 65.489000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066021261573, Press = -6.33835171270598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8447.1761 -8447.1761 -8512.585 -8512.585 253.139 253.139 23329.769 23329.769 1225.972 1225.972 15000 -8451.6904 -8451.6904 -8513.2906 -8513.2906 238.39882 238.39882 23339.911 23339.911 164.74996 164.74996 Loop time of 259.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.190 hours/ns, 3.848 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 | 259.28 | 259.28 | 259.28 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.04 Output | 0.00046669 | 0.00046669 | 0.00046669 | 0.0 | 0.00 Modify | 0.42757 | 0.42757 | 0.42757 | 0.0 | 0.16 Other | | 0.06581 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131432.0 ave 131432 max 131432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131432 Ave neighs/atom = 65.716000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982319401304, Press = 4.75352110824671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8451.6904 -8451.6904 -8513.2906 -8513.2906 238.39882 238.39882 23339.911 23339.911 164.74996 164.74996 16000 -8446.1154 -8446.1154 -8512.9668 -8512.9668 258.72161 258.72161 23364.214 23364.214 -1161.4841 -1161.4841 Loop time of 253.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.432 hours/ns, 3.944 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 | 252.98 | 252.98 | 252.98 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.04 Output | 0.00025831 | 0.00025831 | 0.00025831 | 0.0 | 0.00 Modify | 0.40594 | 0.40594 | 0.40594 | 0.0 | 0.16 Other | | 0.06412 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131164.0 ave 131164 max 131164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131164 Ave neighs/atom = 65.582000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821904535481, Press = -3.79461099630382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8446.1154 -8446.1154 -8512.9668 -8512.9668 258.72161 258.72161 23364.214 23364.214 -1161.4841 -1161.4841 17000 -8447.656 -8447.656 -8512.9395 -8512.9395 252.65406 252.65406 23334.494 23334.494 858.76271 858.76271 Loop time of 249.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.346 ns/day, 69.342 hours/ns, 4.006 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 | 249.08 | 249.08 | 249.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099747 | 0.099747 | 0.099747 | 0.0 | 0.04 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.39 | 0.39 | 0.39 | 0.0 | 0.16 Other | | 0.06302 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131130.0 ave 131130 max 131130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131130 Ave neighs/atom = 65.565000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.006078685879, Press = -0.402568246679262 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8447.656 -8447.656 -8512.9395 -8512.9395 252.65406 252.65406 23334.494 23334.494 858.76271 858.76271 18000 -8449.6819 -8449.6819 -8515.8058 -8515.8058 255.90637 255.90637 23353.654 23353.654 -942.66753 -942.66753 Loop time of 239.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.524 hours/ns, 4.176 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.96 | 238.96 | 238.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09678 | 0.09678 | 0.09678 | 0.0 | 0.04 Output | 0.00019915 | 0.00019915 | 0.00019915 | 0.0 | 0.00 Modify | 0.36961 | 0.36961 | 0.36961 | 0.0 | 0.15 Other | | 0.06189 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131238.0 ave 131238 max 131238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131238 Ave neighs/atom = 65.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.031409712379, Press = -2.06855609882029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8449.6819 -8449.6819 -8515.8058 -8515.8058 255.90637 255.90637 23353.654 23353.654 -942.66753 -942.66753 19000 -8445.3815 -8445.3815 -8511.9115 -8511.9115 257.4781 257.4781 23324.55 23324.55 1678.7015 1678.7015 Loop time of 267.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.207 hours/ns, 3.743 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.53 | 266.53 | 266.53 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.04 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.43861 | 0.43861 | 0.43861 | 0.0 | 0.16 Other | | 0.06681 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131006.0 ave 131006 max 131006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131006 Ave neighs/atom = 65.503000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.094079420037, Press = -1.72364042246425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8445.3815 -8445.3815 -8511.9115 -8511.9115 257.4781 257.4781 23324.55 23324.55 1678.7015 1678.7015 20000 -8446.5726 -8446.5726 -8512.5575 -8512.5575 255.36872 255.36872 23386.688 23386.688 -2789.0888 -2789.0888 Loop time of 268.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.498 hours/ns, 3.729 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.57 | 267.57 | 267.57 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.04 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.44284 | 0.44284 | 0.44284 | 0.0 | 0.17 Other | | 0.0677 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131504.0 ave 131504 max 131504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131504 Ave neighs/atom = 65.752000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369361734571, Press = 0.995546065611437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8446.5726 -8446.5726 -8512.5575 -8512.5575 255.36872 255.36872 23386.688 23386.688 -2789.0888 -2789.0888 21000 -8447.668 -8447.668 -8515.1881 -8515.1881 261.31007 261.31007 23321.167 23321.167 1545.2265 1545.2265 Loop time of 267.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.358 hours/ns, 3.736 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.07 | 267.07 | 267.07 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.04 Output | 0.00019815 | 0.00019815 | 0.00019815 | 0.0 | 0.00 Modify | 0.44487 | 0.44487 | 0.44487 | 0.0 | 0.17 Other | | 0.06657 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130960.0 ave 130960 max 130960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130960 Ave neighs/atom = 65.480000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374325826757, Press = -5.82064560828232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8447.668 -8447.668 -8515.1881 -8515.1881 261.31007 261.31007 23321.167 23321.167 1545.2265 1545.2265 22000 -8447.6945 -8447.6945 -8513.38 -8513.38 254.20956 254.20956 23342.744 23342.744 230.5237 230.5237 Loop time of 268.541 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.595 hours/ns, 3.724 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.92 | 267.92 | 267.92 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.04 Output | 0.00015229 | 0.00015229 | 0.00015229 | 0.0 | 0.00 Modify | 0.44369 | 0.44369 | 0.44369 | 0.0 | 0.17 Other | | 0.06696 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131222.0 ave 131222 max 131222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131222 Ave neighs/atom = 65.611000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.426923702711, Press = 2.38526437795739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8447.6945 -8447.6945 -8513.38 -8513.38 254.20956 254.20956 23342.744 23342.744 230.5237 230.5237 23000 -8448.526 -8448.526 -8513.4095 -8513.4095 251.10599 251.10599 23366.088 23366.088 -1437.8619 -1437.8619 Loop time of 268.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.655 hours/ns, 3.721 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 | 268.14 | 268.14 | 268.14 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.04 Output | 0.00021506 | 0.00021506 | 0.00021506 | 0.0 | 0.00 Modify | 0.44055 | 0.44055 | 0.44055 | 0.0 | 0.16 Other | | 0.06683 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131272.0 ave 131272 max 131272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131272 Ave neighs/atom = 65.636000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33460766349, Press = -2.90589465573318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8448.526 -8448.526 -8513.4095 -8513.4095 251.10599 251.10599 23366.088 23366.088 -1437.8619 -1437.8619 24000 -8447.1357 -8447.1357 -8512.8196 -8512.8196 254.20367 254.20367 23318.921 23318.921 2085.0674 2085.0674 Loop time of 247.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.664 hours/ns, 4.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.64 | 246.64 | 246.64 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099943 | 0.099943 | 0.099943 | 0.0 | 0.04 Output | 0.0001552 | 0.0001552 | 0.0001552 | 0.0 | 0.00 Modify | 0.38973 | 0.38973 | 0.38973 | 0.0 | 0.16 Other | | 0.06268 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131084.0 ave 131084 max 131084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131084 Ave neighs/atom = 65.542000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391097337186, Press = 0.186457905962392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8447.1357 -8447.1357 -8512.8196 -8512.8196 254.20367 254.20367 23318.921 23318.921 2085.0674 2085.0674 25000 -8450.3129 -8450.3129 -8513.8641 -8513.8641 245.94958 245.94958 23379.649 23379.649 -2506.1855 -2506.1855 Loop time of 231.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.391 hours/ns, 4.314 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.3 | 231.3 | 231.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095242 | 0.095242 | 0.095242 | 0.0 | 0.04 Output | 0.00015832 | 0.00015832 | 0.00015832 | 0.0 | 0.00 Modify | 0.35203 | 0.35203 | 0.35203 | 0.0 | 0.15 Other | | 0.05898 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131314.0 ave 131314 max 131314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131314 Ave neighs/atom = 65.657000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.325514962225, Press = -0.624934037794774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8450.3129 -8450.3129 -8513.8641 -8513.8641 245.94958 245.94958 23379.649 23379.649 -2506.1855 -2506.1855 26000 -8445.9796 -8445.9796 -8511.8575 -8511.8575 254.95428 254.95428 23327.746 23327.746 1510.7714 1510.7714 Loop time of 243.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.606 hours/ns, 4.109 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.84 | 242.84 | 242.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098206 | 0.098206 | 0.098206 | 0.0 | 0.04 Output | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.00 Modify | 0.37628 | 0.37628 | 0.37628 | 0.0 | 0.15 Other | | 0.06218 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130904.0 ave 130904 max 130904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130904 Ave neighs/atom = 65.452000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327416185185, Press = -1.72564826151868 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8445.9796 -8445.9796 -8511.8575 -8511.8575 254.95428 254.95428 23327.746 23327.746 1510.7714 1510.7714 27000 -8448.7854 -8448.7854 -8512.1644 -8512.1644 245.28336 245.28336 23348.235 23348.235 -53.372383 -53.372383 Loop time of 239.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.475 hours/ns, 4.179 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 | 238.78 | 238.78 | 238.78 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097666 | 0.097666 | 0.097666 | 0.0 | 0.04 Output | 0.00015143 | 0.00015143 | 0.00015143 | 0.0 | 0.00 Modify | 0.36963 | 0.36963 | 0.36963 | 0.0 | 0.15 Other | | 0.06156 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131256.0 ave 131256 max 131256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131256 Ave neighs/atom = 65.628000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370134124878, Press = 0.475539057807833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8448.7854 -8448.7854 -8512.1644 -8512.1644 245.28336 245.28336 23348.235 23348.235 -53.372383 -53.372383 28000 -8445.2926 -8445.2926 -8511.1823 -8511.1823 254.99998 254.99998 23348.718 23348.718 143.5897 143.5897 Loop time of 256.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.365 hours/ns, 3.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.33 | 256.33 | 256.33 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 0.04 Output | 0.00015588 | 0.00015588 | 0.00015588 | 0.0 | 0.00 Modify | 0.4151 | 0.4151 | 0.4151 | 0.0 | 0.16 Other | | 0.06405 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131156.0 ave 131156 max 131156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131156 Ave neighs/atom = 65.578000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.458381802165, Press = -1.78687888010815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8445.2926 -8445.2926 -8511.1823 -8511.1823 254.99998 254.99998 23348.718 23348.718 143.5897 143.5897 29000 -8450.126 -8450.126 -8512.9617 -8512.9617 243.18089 243.18089 23333.87 23333.87 736.4617 736.4617 Loop time of 253.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.483 hours/ns, 3.941 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 | 253.17 | 253.17 | 253.17 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.04 Output | 0.00020219 | 0.00020219 | 0.00020219 | 0.0 | 0.00 Modify | 0.40677 | 0.40677 | 0.40677 | 0.0 | 0.16 Other | | 0.06411 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131288.0 ave 131288 max 131288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131288 Ave neighs/atom = 65.644000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469241155281, Press = 0.36337390442099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8450.126 -8450.126 -8512.9617 -8512.9617 243.18089 243.18089 23333.87 23333.87 736.4617 736.4617 30000 -8448.0598 -8448.0598 -8512.8203 -8512.8203 250.62974 250.62974 23375.814 23375.814 -2049.121 -2049.121 Loop time of 268.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.610 hours/ns, 3.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.98 | 267.98 | 267.98 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10959 | 0.10959 | 0.10959 | 0.0 | 0.04 Output | 0.00022061 | 0.00022061 | 0.00022061 | 0.0 | 0.00 Modify | 0.44428 | 0.44428 | 0.44428 | 0.0 | 0.17 Other | | 0.06676 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131442.0 ave 131442 max 131442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131442 Ave neighs/atom = 65.721000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.451113744836, Press = -2.27199484136592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.0598 -8448.0598 -8512.8203 -8512.8203 250.62974 250.62974 23375.814 23375.814 -2049.121 -2049.121 31000 -8447.0904 -8447.0904 -8513.3264 -8513.3264 256.34036 256.34036 23300.11 23300.11 3224.1474 3224.1474 Loop time of 267.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.389 hours/ns, 3.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.18 | 267.18 | 267.18 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.04 Output | 0.00019555 | 0.00019555 | 0.00019555 | 0.0 | 0.00 Modify | 0.44027 | 0.44027 | 0.44027 | 0.0 | 0.16 Other | | 0.06712 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131092.0 ave 131092 max 131092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131092 Ave neighs/atom = 65.546000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459953935075, Press = -0.0903763344433258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8447.0904 -8447.0904 -8513.3264 -8513.3264 256.34036 256.34036 23300.11 23300.11 3224.1474 3224.1474 32000 -8444.447 -8444.447 -8511.7618 -8511.7618 260.51533 260.51533 23382.081 23382.081 -2192.5875 -2192.5875 Loop time of 267.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.436 hours/ns, 3.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.36 | 267.36 | 267.36 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.04 Output | 0.00019679 | 0.00019679 | 0.00019679 | 0.0 | 0.00 Modify | 0.43516 | 0.43516 | 0.43516 | 0.0 | 0.16 Other | | 0.06629 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131662.0 ave 131662 max 131662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131662 Ave neighs/atom = 65.831000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.479495987433, Press = 0.452426166404707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8444.447 -8444.447 -8511.7618 -8511.7618 260.51533 260.51533 23382.081 23382.081 -2192.5875 -2192.5875 33000 -8446.9223 -8446.9223 -8512.4114 -8512.4114 253.44983 253.44983 23327.456 23327.456 1370.5068 1370.5068 Loop time of 260.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.490 hours/ns, 3.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.36 | 260.36 | 260.36 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 0.04 Output | 0.00019101 | 0.00019101 | 0.00019101 | 0.0 | 0.00 Modify | 0.42893 | 0.42893 | 0.42893 | 0.0 | 0.16 Other | | 0.06646 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131134.0 ave 131134 max 131134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131134 Ave neighs/atom = 65.567000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480715325472, Press = -1.798649982316 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8446.9223 -8446.9223 -8512.4114 -8512.4114 253.44983 253.44983 23327.456 23327.456 1370.5068 1370.5068 34000 -8449.8613 -8449.8613 -8514.4631 -8514.4631 250.01576 250.01576 23349.715 23349.715 -517.57844 -517.57844 Loop time of 268.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.479 hours/ns, 3.730 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 | 267.51 | 267.51 | 267.51 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.04 Output | 0.00015425 | 0.00015425 | 0.00015425 | 0.0 | 0.00 Modify | 0.44269 | 0.44269 | 0.44269 | 0.0 | 0.17 Other | | 0.06655 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131324.0 ave 131324 max 131324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131324 Ave neighs/atom = 65.662000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410758990354, Press = 0.244038610104643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8449.8613 -8449.8613 -8514.4631 -8514.4631 250.01576 250.01576 23349.715 23349.715 -517.57844 -517.57844 35000 -8449.2091 -8449.2091 -8514.2247 -8514.2247 251.61698 251.61698 23345.637 23345.637 -196.91557 -196.91557 Loop time of 235.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.422 hours/ns, 4.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235 | 235 | 235 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095704 | 0.095704 | 0.095704 | 0.0 | 0.04 Output | 0.00015428 | 0.00015428 | 0.00015428 | 0.0 | 0.00 Modify | 0.36284 | 0.36284 | 0.36284 | 0.0 | 0.15 Other | | 0.06007 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131274.0 ave 131274 max 131274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131274 Ave neighs/atom = 65.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420524111352, Press = -1.06485232550319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8449.2091 -8449.2091 -8514.2247 -8514.2247 251.61698 251.61698 23345.637 23345.637 -196.91557 -196.91557 36000 -8446.957 -8446.957 -8512.335 -8512.335 253.01946 253.01946 23344.265 23344.265 248.96063 248.96063 Loop time of 254.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.340 ns/day, 70.642 hours/ns, 3.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.73 | 253.73 | 253.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.04 Output | 0.00015449 | 0.00015449 | 0.00015449 | 0.0 | 0.00 Modify | 0.41431 | 0.41431 | 0.41431 | 0.0 | 0.16 Other | | 0.06434 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131146.0 ave 131146 max 131146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131146 Ave neighs/atom = 65.573000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435423808803, Press = -0.63883496305767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8446.957 -8446.957 -8512.335 -8512.335 253.01946 253.01946 23344.265 23344.265 248.96063 248.96063 37000 -8452.4246 -8452.4246 -8516.2189 -8516.2189 246.89053 246.89053 23340.248 23340.248 -114.13171 -114.13171 Loop time of 267.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.372 hours/ns, 3.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.12 | 267.12 | 267.12 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.44499 | 0.44499 | 0.44499 | 0.0 | 0.17 Other | | 0.06657 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131192.0 ave 131192 max 131192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131192 Ave neighs/atom = 65.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403894675528, Press = -0.161275505118632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8452.4246 -8452.4246 -8516.2189 -8516.2189 246.89053 246.89053 23340.248 23340.248 -114.13171 -114.13171 38000 -8446.1383 -8446.1383 -8511.7078 -8511.7078 253.76063 253.76063 23345.247 23345.247 291.62275 291.62275 Loop time of 261.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.576 hours/ns, 3.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.67 | 260.67 | 260.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.04 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.42792 | 0.42792 | 0.42792 | 0.0 | 0.16 Other | | 0.06545 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130970.0 ave 130970 max 130970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130970 Ave neighs/atom = 65.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354060246999, Press = -2.25195645712319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8446.1383 -8446.1383 -8511.7078 -8511.7078 253.76063 253.76063 23345.247 23345.247 291.62275 291.62275 39000 -8448.7075 -8448.7075 -8514.4827 -8514.4827 254.55673 254.55673 23334.798 23334.798 572.88752 572.88752 Loop time of 263.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.116 hours/ns, 3.799 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 | 262.6 | 262.6 | 262.6 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.04 Output | 0.0001948 | 0.0001948 | 0.0001948 | 0.0 | 0.00 Modify | 0.44245 | 0.44245 | 0.44245 | 0.0 | 0.17 Other | | 0.067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131228.0 ave 131228 max 131228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131228 Ave neighs/atom = 65.614000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393548707583, Press = 1.70473406258202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8448.7075 -8448.7075 -8514.4827 -8514.4827 254.55673 254.55673 23334.798 23334.798 572.88752 572.88752 40000 -8448.9016 -8448.9016 -8513.2933 -8513.2933 249.2026 249.2026 23367.004 23367.004 -1513.4356 -1513.4356 Loop time of 251.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.343 ns/day, 69.987 hours/ns, 3.969 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.38 | 251.38 | 251.38 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10173 | 0.10173 | 0.10173 | 0.0 | 0.04 Output | 0.00018322 | 0.00018322 | 0.00018322 | 0.0 | 0.00 Modify | 0.40545 | 0.40545 | 0.40545 | 0.0 | 0.16 Other | | 0.06406 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131214.0 ave 131214 max 131214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131214 Ave neighs/atom = 65.607000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433438782182, Press = -2.15658077815599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8448.9016 -8448.9016 -8513.2933 -8513.2933 249.2026 249.2026 23367.004 23367.004 -1513.4356 -1513.4356 41000 -8448.2054 -8448.2054 -8513.8879 -8513.8879 254.19817 254.19817 23321.782 23321.782 1531.4766 1531.4766 Loop time of 268.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.609 hours/ns, 3.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.96 | 267.96 | 267.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.04 Output | 0.00047664 | 0.00047664 | 0.00047664 | 0.0 | 0.00 Modify | 0.45162 | 0.45162 | 0.45162 | 0.0 | 0.17 Other | | 0.06672 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130924.0 ave 130924 max 130924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130924 Ave neighs/atom = 65.462000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421004624447, Press = 0.128225963917676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8448.2054 -8448.2054 -8513.8879 -8513.8879 254.19817 254.19817 23321.782 23321.782 1531.4766 1531.4766 42000 -8448.487 -8448.487 -8513.1061 -8513.1061 250.08263 250.08263 23365.722 23365.722 -1407.224 -1407.224 Loop time of 266.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.952 hours/ns, 3.756 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.61 | 265.61 | 265.61 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 0.04 Output | 0.00015448 | 0.00015448 | 0.00015448 | 0.0 | 0.00 Modify | 0.44067 | 0.44067 | 0.44067 | 0.0 | 0.17 Other | | 0.06647 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131298.0 ave 131298 max 131298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131298 Ave neighs/atom = 65.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403578211442, Press = -0.560520810755345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8448.487 -8448.487 -8513.1061 -8513.1061 250.08263 250.08263 23365.722 23365.722 -1407.224 -1407.224 43000 -8445.6644 -8445.6644 -8510.958 -8510.958 252.69307 252.69307 23336.949 23336.949 1000.49 1000.49 Loop time of 267.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.439 hours/ns, 3.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.36 | 267.36 | 267.36 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.04 Output | 0.00018646 | 0.00018646 | 0.00018646 | 0.0 | 0.00 Modify | 0.44695 | 0.44695 | 0.44695 | 0.0 | 0.17 Other | | 0.06737 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131018.0 ave 131018 max 131018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131018 Ave neighs/atom = 65.509000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3892664616, Press = -0.714026692748525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8445.6644 -8445.6644 -8510.958 -8510.958 252.69307 252.69307 23336.949 23336.949 1000.49 1000.49 44000 -8449.5338 -8449.5338 -8514.8471 -8514.8471 252.769 252.769 23346.621 23346.621 -334.81664 -334.81664 Loop time of 253.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.316 hours/ns, 3.950 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 | 252.56 | 252.56 | 252.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.04 Output | 0.00015515 | 0.00015515 | 0.00015515 | 0.0 | 0.00 Modify | 0.40516 | 0.40516 | 0.40516 | 0.0 | 0.16 Other | | 0.06423 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131354.0 ave 131354 max 131354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131354 Ave neighs/atom = 65.677000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383354654162, Press = -0.25307597649687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8449.5338 -8449.5338 -8514.8471 -8514.8471 252.769 252.769 23346.621 23346.621 -334.81664 -334.81664 45000 -8444.7007 -8444.7007 -8513.3189 -8513.3189 265.5594 265.5594 23349.078 23349.078 -172.40122 -172.40122 Loop time of 249.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.346 ns/day, 69.397 hours/ns, 4.003 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 | 249.26 | 249.26 | 249.26 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.04 Output | 0.00015694 | 0.00015694 | 0.00015694 | 0.0 | 0.00 Modify | 0.40179 | 0.40179 | 0.40179 | 0.0 | 0.16 Other | | 0.06417 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131136.0 ave 131136 max 131136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131136 Ave neighs/atom = 65.568000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403412731802, Press = -1.08449499918263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8444.7007 -8444.7007 -8513.3189 -8513.3189 265.5594 265.5594 23349.078 23349.078 -172.40122 -172.40122 46000 -8448.3526 -8448.3526 -8514.1916 -8514.1916 254.80373 254.80373 23346.049 23346.049 -157.45061 -157.45061 Loop time of 266.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.082 hours/ns, 3.750 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 | 266.09 | 266.09 | 266.09 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.04 Output | 0.00019544 | 0.00019544 | 0.00019544 | 0.0 | 0.00 Modify | 0.43556 | 0.43556 | 0.43556 | 0.0 | 0.16 Other | | 0.06645 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131214.0 ave 131214 max 131214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131214 Ave neighs/atom = 65.607000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434722072487, Press = 0.448503983871313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8448.3526 -8448.3526 -8514.1916 -8514.1916 254.80373 254.80373 23346.049 23346.049 -157.45061 -157.45061 47000 -8449.2833 -8449.2833 -8514.5635 -8514.5635 252.64094 252.64094 23369.883 23369.883 -1951.449 -1951.449 Loop time of 247.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.349 ns/day, 68.730 hours/ns, 4.042 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 | 246.87 | 246.87 | 246.87 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.04 Output | 0.00015195 | 0.00015195 | 0.00015195 | 0.0 | 0.00 Modify | 0.39329 | 0.39329 | 0.39329 | 0.0 | 0.16 Other | | 0.0626 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131164.0 ave 131164 max 131164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131164 Ave neighs/atom = 65.582000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.454427034492, Press = -2.61091329627361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8449.2833 -8449.2833 -8514.5635 -8514.5635 252.64094 252.64094 23369.883 23369.883 -1951.449 -1951.449 48000 -8446.7464 -8446.7464 -8514.2513 -8514.2513 261.25112 261.25112 23314.775 23314.775 2060.3684 2060.3684 Loop time of 258.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.805 hours/ns, 3.869 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.91 | 257.91 | 257.91 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.04 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.41878 | 0.41878 | 0.41878 | 0.0 | 0.16 Other | | 0.06407 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130964.0 ave 130964 max 130964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130964 Ave neighs/atom = 65.482000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421025359008, Press = 0.528566367960527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8446.7464 -8446.7464 -8514.2513 -8514.2513 261.25112 261.25112 23314.775 23314.775 2060.3684 2060.3684 49000 -8451.2434 -8451.2434 -8515.0814 -8515.0814 247.05974 247.05974 23367.311 23367.311 -1901.0911 -1901.0911 Loop time of 257.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.407 hours/ns, 3.890 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 | 256.49 | 256.49 | 256.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.04 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.4104 | 0.4104 | 0.4104 | 0.0 | 0.16 Other | | 0.06401 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131284.0 ave 131284 max 131284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131284 Ave neighs/atom = 65.642000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369484595781, Press = -0.820298938438691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8451.2434 -8451.2434 -8515.0814 -8515.0814 247.05974 247.05974 23367.311 23367.311 -1901.0911 -1901.0911 50000 -8449.0005 -8449.0005 -8515.3452 -8515.3452 256.76108 256.76108 23324.43 23324.43 1207.6314 1207.6314 Loop time of 269.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.731 hours/ns, 3.717 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.41 | 268.41 | 268.41 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.04 Output | 0.00019396 | 0.00019396 | 0.00019396 | 0.0 | 0.00 Modify | 0.44486 | 0.44486 | 0.44486 | 0.0 | 0.17 Other | | 0.06709 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131018.0 ave 131018 max 131018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131018 Ave neighs/atom = 65.509000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359737257023, Press = -0.765478446615787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8449.0005 -8449.0005 -8515.3452 -8515.3452 256.76108 256.76108 23324.43 23324.43 1207.6314 1207.6314 51000 -8446.489 -8446.489 -8513.477 -8513.477 259.25038 259.25038 23361.674 23361.674 -1146.5463 -1146.5463 Loop time of 259.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.100 hours/ns, 3.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.97 | 258.97 | 258.97 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 0.04 Output | 0.00018826 | 0.00018826 | 0.00018826 | 0.0 | 0.00 Modify | 0.41889 | 0.41889 | 0.41889 | 0.0 | 0.16 Other | | 0.06467 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131200.0 ave 131200 max 131200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131200 Ave neighs/atom = 65.600000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354512981915, Press = 0.229000455349423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8446.489 -8446.489 -8513.477 -8513.477 259.25038 259.25038 23361.674 23361.674 -1146.5463 -1146.5463 52000 -8449.818 -8449.818 -8514.7472 -8514.7472 251.28274 251.28274 23331.461 23331.461 716.57655 716.57655 Loop time of 266.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.138 hours/ns, 3.747 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 | 266.28 | 266.28 | 266.28 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.04 Output | 0.00021288 | 0.00021288 | 0.00021288 | 0.0 | 0.00 Modify | 0.44281 | 0.44281 | 0.44281 | 0.0 | 0.17 Other | | 0.06714 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131064.0 ave 131064 max 131064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131064 Ave neighs/atom = 65.532000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354015430383, Press = -1.78925189054428 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8449.818 -8449.818 -8514.7472 -8514.7472 251.28274 251.28274 23331.461 23331.461 716.57655 716.57655 53000 -8446.5519 -8446.5519 -8512.6146 -8512.6146 255.66948 255.66948 23344.32 23344.32 210.06472 210.06472 Loop time of 248.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.348 ns/day, 69.049 hours/ns, 4.023 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 | 248.02 | 248.02 | 248.02 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 0.04 Output | 0.00019493 | 0.00019493 | 0.00019493 | 0.0 | 0.00 Modify | 0.39362 | 0.39362 | 0.39362 | 0.0 | 0.16 Other | | 0.0627 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131192.0 ave 131192 max 131192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131192 Ave neighs/atom = 65.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.332291597347, Press = 1.58893011413151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8446.5519 -8446.5519 -8512.6146 -8512.6146 255.66948 255.66948 23344.32 23344.32 210.06472 210.06472 54000 -8451.6809 -8451.6809 -8514.4333 -8514.4333 242.85815 242.85815 23355.097 23355.097 -1041.0935 -1041.0935 Loop time of 244.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 67.962 hours/ns, 4.087 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.12 | 244.12 | 244.12 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098531 | 0.098531 | 0.098531 | 0.0 | 0.04 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.37984 | 0.37984 | 0.37984 | 0.0 | 0.16 Other | | 0.06157 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131292.0 ave 131292 max 131292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131292 Ave neighs/atom = 65.646000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.301112866623, Press = -1.53691750134496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8451.6809 -8451.6809 -8514.4333 -8514.4333 242.85815 242.85815 23355.097 23355.097 -1041.0935 -1041.0935 55000 -8447.6527 -8447.6527 -8511.9196 -8511.9196 248.71975 248.71975 23327.334 23327.334 1435.4149 1435.4149 Loop time of 259.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.126 hours/ns, 3.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.06 | 259.06 | 259.06 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.04 Output | 0.00015492 | 0.00015492 | 0.00015492 | 0.0 | 0.00 Modify | 0.42107 | 0.42107 | 0.42107 | 0.0 | 0.16 Other | | 0.0656 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131020.0 ave 131020 max 131020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131020 Ave neighs/atom = 65.510000 Neighbor list builds = 0 Dangerous builds = 0 23345.5960727888 LAMMPS calculation completed Press = -0.366756897433495 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8438.0953 -8438.0953 -8508.4728 -8508.4728 272.36828 272.36828 23328.488 23328.488 2089.6426 2089.6426 56000 -8434.9288 -8434.9288 -8505.9226 -8505.9226 274.75343 274.75343 23339.525 23339.525 1739.8188 1739.8188 Loop time of 258.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.731 hours/ns, 3.872 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 | 257.63 | 257.63 | 257.63 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.04 Output | 0.00023923 | 0.00023923 | 0.00023923 | 0.0 | 0.00 Modify | 0.42581 | 0.42581 | 0.42581 | 0.0 | 0.16 Other | | 0.0632 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131662.0 ave 131662 max 131662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131662 Ave neighs/atom = 65.831000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038105437249, Press = 0.823223048054211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8434.9288 -8434.9288 -8505.9226 -8505.9226 274.75343 274.75343 23339.525 23339.525 1739.8188 1739.8188 57000 -8438.1824 -8438.1824 -8507.6783 -8507.6783 268.95611 268.95611 23382.453 23382.453 -1606.2757 -1606.2757 Loop time of 265.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.838 hours/ns, 3.762 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 | 265.2 | 265.2 | 265.2 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 0.04 Output | 0.00015682 | 0.00015682 | 0.00015682 | 0.0 | 0.00 Modify | 0.44489 | 0.44489 | 0.44489 | 0.0 | 0.17 Other | | 0.06416 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131858.0 ave 131858 max 131858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131858 Ave neighs/atom = 65.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068227127553, Press = 1.58459863968598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8438.1824 -8438.1824 -8507.6783 -8507.6783 268.95611 268.95611 23382.453 23382.453 -1606.2757 -1606.2757 58000 -8439.076 -8439.076 -8510.4955 -8510.4955 276.40074 276.40074 23390.162 23390.162 -2496.4891 -2496.4891 Loop time of 243.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.614 hours/ns, 4.108 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 | 242.86 | 242.86 | 242.86 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.04 Output | 0.00025564 | 0.00025564 | 0.00025564 | 0.0 | 0.00 Modify | 0.38686 | 0.38686 | 0.38686 | 0.0 | 0.16 Other | | 0.06062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131432.0 ave 131432 max 131432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131432 Ave neighs/atom = 65.716000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.086810334585, Press = -0.376543376274858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8439.076 -8439.076 -8510.4955 -8510.4955 276.40074 276.40074 23390.162 23390.162 -2496.4891 -2496.4891 59000 -8437.636 -8437.636 -8508.6438 -8508.6438 274.80731 274.80731 23369.18 23369.18 -772.86091 -772.86091 Loop time of 264.816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.326 ns/day, 73.560 hours/ns, 3.776 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.2 | 264.2 | 264.2 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.04 Output | 0.00021717 | 0.00021717 | 0.00021717 | 0.0 | 0.00 Modify | 0.44094 | 0.44094 | 0.44094 | 0.0 | 0.17 Other | | 0.06495 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131124.0 ave 131124 max 131124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131124 Ave neighs/atom = 65.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.037053317233, Press = -0.844389406035095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8437.636 -8437.636 -8508.6438 -8508.6438 274.80731 274.80731 23369.18 23369.18 -772.86091 -772.86091 60000 -8438.4937 -8438.4937 -8506.7887 -8506.7887 264.30887 264.30887 23350.379 23350.379 711.06955 711.06955 Loop time of 257.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.424 hours/ns, 3.889 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 | 256.53 | 256.53 | 256.53 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.04 Output | 0.00015748 | 0.00015748 | 0.00015748 | 0.0 | 0.00 Modify | 0.4218 | 0.4218 | 0.4218 | 0.0 | 0.16 Other | | 0.0642 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131514.0 ave 131514 max 131514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131514 Ave neighs/atom = 65.757000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039898117616, Press = -0.419062124172426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8438.4937 -8438.4937 -8506.7887 -8506.7887 264.30887 264.30887 23350.379 23350.379 711.06955 711.06955 61000 -8436.5494 -8436.5494 -8506.6948 -8506.6948 271.47024 271.47024 23344.726 23344.726 1141.5171 1141.5171 Loop time of 263.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.188 hours/ns, 3.795 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.86 | 262.86 | 262.86 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.04 Output | 0.00021688 | 0.00021688 | 0.00021688 | 0.0 | 0.00 Modify | 0.43996 | 0.43996 | 0.43996 | 0.0 | 0.17 Other | | 0.06507 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131700.0 ave 131700 max 131700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131700 Ave neighs/atom = 65.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.03579280541, Press = 0.295720419119804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8436.5494 -8436.5494 -8506.6948 -8506.6948 271.47024 271.47024 23344.726 23344.726 1141.5171 1141.5171 62000 -8436.1426 -8436.1426 -8506.9345 -8506.9345 273.97223 273.97223 23378.471 23378.471 -1133.4533 -1133.4533 Loop time of 263.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.235 hours/ns, 3.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.03 | 263.03 | 263.03 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.04 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.44084 | 0.44084 | 0.44084 | 0.0 | 0.17 Other | | 0.06391 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131690.0 ave 131690 max 131690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131690 Ave neighs/atom = 65.845000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035654381374, Press = 1.17980572691923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8436.1426 -8436.1426 -8506.9345 -8506.9345 273.97223 273.97223 23378.471 23378.471 -1133.4533 -1133.4533 63000 -8438.6557 -8438.6557 -8507.6527 -8507.6527 267.02538 267.02538 23401.307 23401.307 -2908.2055 -2908.2055 Loop time of 230.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.952 hours/ns, 4.344 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.71 | 229.71 | 229.71 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098632 | 0.098632 | 0.098632 | 0.0 | 0.04 Output | 0.00015558 | 0.00015558 | 0.00015558 | 0.0 | 0.00 Modify | 0.35486 | 0.35486 | 0.35486 | 0.0 | 0.15 Other | | 0.05806 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131470.0 ave 131470 max 131470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131470 Ave neighs/atom = 65.735000 Neighbor list builds = 0 Dangerous builds = 0 23360.4705972591 LAMMPS calculation completed