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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23173.504770342 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_492310898779_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8493.9163 -8493.9163 -8579.9993 -8579.9993 333.15 333.15 23173.505 23173.505 3967.7675 3967.7675 1000 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5663 -2746.5663 Loop time of 175.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.493 ns/day, 48.654 hours/ns, 5.709 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 | 174.55 | 174.55 | 174.55 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.06 Output | 0.00019891 | 0.00019891 | 0.00019891 | 0.0 | 0.00 Modify | 0.42945 | 0.42945 | 0.42945 | 0.0 | 0.25 Other | | 0.06625 | | | 0.04 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5663 -2746.5663 2000 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3564 1591.3564 Loop time of 153.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.729 hours/ns, 6.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.33 | 153.33 | 153.33 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097123 | 0.097123 | 0.097123 | 0.0 | 0.06 Output | 0.0001891 | 0.0001891 | 0.0001891 | 0.0 | 0.00 Modify | 0.33797 | 0.33797 | 0.33797 | 0.0 | 0.22 Other | | 0.05795 | | | 0.04 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: 128444.0 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3564 1591.3564 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02792 -405.02792 Loop time of 166.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.159 hours/ns, 6.018 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 | 165.63 | 165.63 | 165.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 0.06 Output | 0.00019259 | 0.00019259 | 0.00019259 | 0.0 | 0.00 Modify | 0.37875 | 0.37875 | 0.37875 | 0.0 | 0.23 Other | | 0.06261 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128480.0 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 64.240000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02792 -405.02792 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63279 -661.63279 Loop time of 178.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.713 hours/ns, 5.588 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 | 178.37 | 178.37 | 178.37 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.06 Output | 0.00023412 | 0.00023412 | 0.00023412 | 0.0 | 0.00 Modify | 0.42176 | 0.42176 | 0.42176 | 0.0 | 0.24 Other | | 0.0655 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128340.0 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.170000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63279 -661.63279 5000 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6973 1313.6973 Loop time of 178.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.483 ns/day, 49.720 hours/ns, 5.587 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.4 | 178.4 | 178.4 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.06 Output | 0.00023674 | 0.00023674 | 0.00023674 | 0.0 | 0.00 Modify | 0.41656 | 0.41656 | 0.41656 | 0.0 | 0.23 Other | | 0.06476 | | | 0.04 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: 128412.0 ave 128412 max 128412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128412 Ave neighs/atom = 64.206000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.028943441429, Press = -621.658143320643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6973 1313.6973 6000 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2546 -1415.2546 Loop time of 170.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.269 hours/ns, 5.877 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 | 169.59 | 169.59 | 169.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.06 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.41007 | 0.41007 | 0.41007 | 0.0 | 0.24 Other | | 0.06271 | | | 0.04 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: 128430.0 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.11701546795, Press = -41.3605425392415 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2546 -1415.2546 7000 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9076 1149.9076 Loop time of 153.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.534 hours/ns, 6.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.62 | 152.62 | 152.62 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096504 | 0.096504 | 0.096504 | 0.0 | 0.06 Output | 0.0001523 | 0.0001523 | 0.0001523 | 0.0 | 0.00 Modify | 0.35404 | 0.35404 | 0.35404 | 0.0 | 0.23 Other | | 0.05794 | | | 0.04 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: 128440.0 ave 128440 max 128440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128440 Ave neighs/atom = 64.220000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.79597779069, Press = -13.7745837157323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9076 1149.9076 8000 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.16093 -979.16093 Loop time of 153.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.623 hours/ns, 6.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.94 | 152.94 | 152.94 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095999 | 0.095999 | 0.095999 | 0.0 | 0.06 Output | 0.00015206 | 0.00015206 | 0.00015206 | 0.0 | 0.00 Modify | 0.35379 | 0.35379 | 0.35379 | 0.0 | 0.23 Other | | 0.05715 | | | 0.04 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: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428637674364, Press = -19.0000741225045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.16093 -979.16093 9000 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39507 331.39507 23383.044 23383.044 1370.758 1370.758 Loop time of 152.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.456 hours/ns, 6.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.34 | 152.34 | 152.34 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095825 | 0.095825 | 0.095825 | 0.0 | 0.06 Output | 0.00015296 | 0.00015296 | 0.00015296 | 0.0 | 0.00 Modify | 0.3525 | 0.3525 | 0.3525 | 0.0 | 0.23 Other | | 0.05758 | | | 0.04 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: 128400.0 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.200000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.804097489096, Press = -1.52018311920995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39507 331.39507 23383.044 23383.044 1370.758 1370.758 10000 -8402.4758 -8402.4758 -8488.7506 -8488.7506 333.89206 333.89206 23432.307 23432.307 -1386.2383 -1386.2383 Loop time of 153.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.580 hours/ns, 6.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.78 | 152.78 | 152.78 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09621 | 0.09621 | 0.09621 | 0.0 | 0.06 Output | 0.00015342 | 0.00015342 | 0.00015342 | 0.0 | 0.00 Modify | 0.3528 | 0.3528 | 0.3528 | 0.0 | 0.23 Other | | 0.05764 | | | 0.04 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: 128444.0 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072027187899, Press = -30.2200336375677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8402.4758 -8402.4758 -8488.7506 -8488.7506 333.89206 333.89206 23432.307 23432.307 -1386.2383 -1386.2383 11000 -8401.755 -8401.755 -8487.9112 -8487.9112 333.43312 333.43312 23419.447 23419.447 -484.01445 -484.01445 Loop time of 153.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.681 hours/ns, 6.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.14 | 153.14 | 153.14 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096236 | 0.096236 | 0.096236 | 0.0 | 0.06 Output | 0.00015504 | 0.00015504 | 0.00015504 | 0.0 | 0.00 Modify | 0.35366 | 0.35366 | 0.35366 | 0.0 | 0.23 Other | | 0.05705 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128382.0 ave 128382 max 128382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128382 Ave neighs/atom = 64.191000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17557392118, Press = 9.08525115821914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8401.755 -8401.755 -8487.9112 -8487.9112 333.43312 333.43312 23419.447 23419.447 -484.01445 -484.01445 12000 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 Loop time of 153.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.544 hours/ns, 6.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.65 | 152.65 | 152.65 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095465 | 0.095465 | 0.095465 | 0.0 | 0.06 Output | 0.00015227 | 0.00015227 | 0.00015227 | 0.0 | 0.00 Modify | 0.35321 | 0.35321 | 0.35321 | 0.0 | 0.23 Other | | 0.05741 | | | 0.04 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: 128450.0 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216959739966, Press = -11.3496214301327 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 13000 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 Loop time of 153.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.607 hours/ns, 6.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.88 | 152.88 | 152.88 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095887 | 0.095887 | 0.095887 | 0.0 | 0.06 Output | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.00 Modify | 0.35366 | 0.35366 | 0.35366 | 0.0 | 0.23 Other | | 0.05719 | | | 0.04 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: 128432.0 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578036253688, Press = -3.85789983757859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 14000 -8404.1172 -8404.1172 -8490.4577 -8490.4577 334.14646 334.14646 23382.926 23382.926 1684.8466 1684.8466 Loop time of 153.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.549 hours/ns, 6.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.67 | 152.67 | 152.67 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096179 | 0.096179 | 0.096179 | 0.0 | 0.06 Output | 0.00015244 | 0.00015244 | 0.00015244 | 0.0 | 0.00 Modify | 0.35337 | 0.35337 | 0.35337 | 0.0 | 0.23 Other | | 0.05758 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380.0 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.190000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.655907635846, Press = -3.65342135459393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8404.1172 -8404.1172 -8490.4577 -8490.4577 334.14646 334.14646 23382.926 23382.926 1684.8466 1684.8466 15000 -8405.4384 -8405.4384 -8490.4804 -8490.4804 329.12159 329.12159 23433.833 23433.833 -1979.6339 -1979.6339 Loop time of 152.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.477 hours/ns, 6.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.41 | 152.41 | 152.41 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096664 | 0.096664 | 0.096664 | 0.0 | 0.06 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.35244 | 0.35244 | 0.35244 | 0.0 | 0.23 Other | | 0.05712 | | | 0.04 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: 128432.0 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.90575750918, Press = -6.85938008793946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8405.4384 -8405.4384 -8490.4804 -8490.4804 329.12159 329.12159 23433.833 23433.833 -1979.6339 -1979.6339 16000 -8401.7733 -8401.7733 -8488.1417 -8488.1417 334.2546 334.2546 23377.576 23377.576 2392.8264 2392.8264 Loop time of 152.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.467 hours/ns, 6.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.37 | 152.37 | 152.37 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095889 | 0.095889 | 0.095889 | 0.0 | 0.06 Output | 0.00019008 | 0.00019008 | 0.00019008 | 0.0 | 0.00 Modify | 0.35316 | 0.35316 | 0.35316 | 0.0 | 0.23 Other | | 0.05746 | | | 0.04 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: 128388.0 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.870136437793, Press = 2.73768716898039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8401.7733 -8401.7733 -8488.1417 -8488.1417 334.2546 334.2546 23377.576 23377.576 2392.8264 2392.8264 17000 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63206 337.63206 23426.353 23426.353 -1543.0111 -1543.0111 Loop time of 153.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.579 hours/ns, 6.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.78 | 152.78 | 152.78 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09567 | 0.09567 | 0.09567 | 0.0 | 0.06 Output | 0.0001528 | 0.0001528 | 0.0001528 | 0.0 | 0.00 Modify | 0.3534 | 0.3534 | 0.3534 | 0.0 | 0.23 Other | | 0.0574 | | | 0.04 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: 128456.0 ave 128456 max 128456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128456 Ave neighs/atom = 64.228000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.001887266015, Press = -12.0014876876975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63206 337.63206 23426.353 23426.353 -1543.0111 -1543.0111 18000 -8401.9313 -8401.9313 -8492.4223 -8492.4223 350.20932 350.20932 23415.125 23415.125 -641.71814 -641.71814 Loop time of 172.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.827 hours/ns, 5.808 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 | 171.59 | 171.59 | 171.59 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 0.06 Output | 0.00019846 | 0.00019846 | 0.00019846 | 0.0 | 0.00 Modify | 0.41336 | 0.41336 | 0.41336 | 0.0 | 0.24 Other | | 0.0632 | | | 0.04 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: 128364.0 ave 128364 max 128364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128364 Ave neighs/atom = 64.182000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.829231477811, Press = 2.28023425036644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8401.9313 -8401.9313 -8492.4223 -8492.4223 350.20932 350.20932 23415.125 23415.125 -641.71814 -641.71814 19000 -8407.0811 -8407.0811 -8492.585 -8492.585 330.90902 330.90902 23404.173 23404.173 -131.0639 -131.0639 Loop time of 153.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.607 hours/ns, 6.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.87 | 152.87 | 152.87 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09718 | 0.09718 | 0.09718 | 0.0 | 0.06 Output | 0.00015949 | 0.00015949 | 0.00015949 | 0.0 | 0.00 Modify | 0.35598 | 0.35598 | 0.35598 | 0.0 | 0.23 Other | | 0.05847 | | | 0.04 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: 128350.0 ave 128350 max 128350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128350 Ave neighs/atom = 64.175000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.698207891805, Press = -3.58787903077267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8407.0811 -8407.0811 -8492.585 -8492.585 330.90902 330.90902 23404.173 23404.173 -131.0639 -131.0639 20000 -8405.4333 -8405.4333 -8490.6787 -8490.6787 329.90843 329.90843 23405.255 23405.255 110.43222 110.43222 Loop time of 153.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.577 hours/ns, 6.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.77 | 152.77 | 152.77 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09749 | 0.09749 | 0.09749 | 0.0 | 0.06 Output | 0.00015373 | 0.00015373 | 0.00015373 | 0.0 | 0.00 Modify | 0.35457 | 0.35457 | 0.35457 | 0.0 | 0.23 Other | | 0.0591 | | | 0.04 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: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.776829845533, Press = -0.639206459229498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8405.4333 -8405.4333 -8490.6787 -8490.6787 329.90843 329.90843 23405.255 23405.255 110.43222 110.43222 21000 -8403.8213 -8403.8213 -8488.8374 -8488.8374 329.02141 329.02141 23393.239 23393.239 1166.0464 1166.0464 Loop time of 154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.778 hours/ns, 6.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.49 | 153.49 | 153.49 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09762 | 0.09762 | 0.09762 | 0.0 | 0.06 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.35845 | 0.35845 | 0.35845 | 0.0 | 0.23 Other | | 0.05835 | | | 0.04 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: 128434.0 ave 128434 max 128434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128434 Ave neighs/atom = 64.217000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.850675486908, Press = -5.65984350589613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.8213 -8403.8213 -8488.8374 -8488.8374 329.02141 329.02141 23393.239 23393.239 1166.0464 1166.0464 22000 -8410.7092 -8410.7092 -8493.3408 -8493.3408 319.7925 319.7925 23432.968 23432.968 -2263.4792 -2263.4792 Loop time of 153.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.523 hours/ns, 6.532 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 | 152.58 | 152.58 | 152.58 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096543 | 0.096543 | 0.096543 | 0.0 | 0.06 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.35434 | 0.35434 | 0.35434 | 0.0 | 0.23 Other | | 0.05773 | | | 0.04 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: 128464.0 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 64.232000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.792218530876, Press = 0.0613731351536963 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8410.7092 -8410.7092 -8493.3408 -8493.3408 319.7925 319.7925 23432.968 23432.968 -2263.4792 -2263.4792 23000 -8403.4683 -8403.4683 -8489.7914 -8489.7914 334.07922 334.07922 23354.429 23354.429 3818.5869 3818.5869 Loop time of 153.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.532 hours/ns, 6.531 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 | 152.6 | 152.6 | 152.6 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09597 | 0.09597 | 0.09597 | 0.0 | 0.06 Output | 0.0001877 | 0.0001877 | 0.0001877 | 0.0 | 0.00 Modify | 0.35432 | 0.35432 | 0.35432 | 0.0 | 0.23 Other | | 0.0586 | | | 0.04 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: 128322.0 ave 128322 max 128322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128322 Ave neighs/atom = 64.161000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.623103916872, Press = -2.17921136102398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.4683 -8403.4683 -8489.7914 -8489.7914 334.07922 334.07922 23354.429 23354.429 3818.5869 3818.5869 24000 -8409.4102 -8409.4102 -8492.1894 -8492.1894 320.36394 320.36394 23428.154 23428.154 -1877.2701 -1877.2701 Loop time of 153.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.588 hours/ns, 6.522 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 | 152.81 | 152.81 | 152.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096636 | 0.096636 | 0.096636 | 0.0 | 0.06 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.35505 | 0.35505 | 0.35505 | 0.0 | 0.23 Other | | 0.05818 | | | 0.04 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: 128458.0 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 64.229000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482248779002, Press = -3.79151078576102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8409.4102 -8409.4102 -8492.1894 -8492.1894 320.36394 320.36394 23428.154 23428.154 -1877.2701 -1877.2701 25000 -8402.2782 -8402.2782 -8490.7209 -8490.7209 342.28228 342.28228 23399.035 23399.035 554.07496 554.07496 Loop time of 153.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.614 hours/ns, 6.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.9 | 152.9 | 152.9 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09679 | 0.09679 | 0.09679 | 0.0 | 0.06 Output | 0.00015291 | 0.00015291 | 0.00015291 | 0.0 | 0.00 Modify | 0.3538 | 0.3538 | 0.3538 | 0.0 | 0.23 Other | | 0.05839 | | | 0.04 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: 128360.0 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.180000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377981505846, Press = -1.45802045764905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8402.2782 -8402.2782 -8490.7209 -8490.7209 342.28228 342.28228 23399.035 23399.035 554.07496 554.07496 26000 -8405.4534 -8405.4534 -8490.4303 -8490.4303 328.86949 328.86949 23420.257 23420.257 -934.57567 -934.57567 Loop time of 153.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.657 hours/ns, 6.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.05 | 153.05 | 153.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09667 | 0.09667 | 0.09667 | 0.0 | 0.06 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 0.23 Other | | 0.0583 | | | 0.04 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: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357421072846, Press = -2.94503151290118 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8405.4534 -8405.4534 -8490.4303 -8490.4303 328.86949 328.86949 23420.257 23420.257 -934.57567 -934.57567 27000 -8403.6977 -8403.6977 -8489.6777 -8489.6777 332.75128 332.75128 23398.042 23398.042 900.82998 900.82998 Loop time of 153.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.589 hours/ns, 6.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.81 | 152.81 | 152.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096918 | 0.096918 | 0.096918 | 0.0 | 0.06 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.35398 | 0.35398 | 0.35398 | 0.0 | 0.23 Other | | 0.05808 | | | 0.04 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: 128402.0 ave 128402 max 128402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128402 Ave neighs/atom = 64.201000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332088404463, Press = -0.677878654997162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.6977 -8403.6977 -8489.6777 -8489.6777 332.75128 332.75128 23398.042 23398.042 900.82998 900.82998 28000 -8404.765 -8404.765 -8489.9103 -8489.9103 329.52099 329.52099 23413.636 23413.636 -479.39723 -479.39723 Loop time of 153.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.624 hours/ns, 6.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.94 | 152.94 | 152.94 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096559 | 0.096559 | 0.096559 | 0.0 | 0.06 Output | 0.00015462 | 0.00015462 | 0.00015462 | 0.0 | 0.00 Modify | 0.35395 | 0.35395 | 0.35395 | 0.0 | 0.23 Other | | 0.05816 | | | 0.04 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: 128448.0 ave 128448 max 128448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128448 Ave neighs/atom = 64.224000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318977551018, Press = -5.22793846200233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8404.765 -8404.765 -8489.9103 -8489.9103 329.52099 329.52099 23413.636 23413.636 -479.39723 -479.39723 29000 -8406.0437 -8406.0437 -8492.4028 -8492.4028 334.21836 334.21836 23412.81 23412.81 -741.48887 -741.48887 Loop time of 153.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.641 hours/ns, 6.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153 | 153 | 153 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096437 | 0.096437 | 0.096437 | 0.0 | 0.06 Output | 0.00019055 | 0.00019055 | 0.00019055 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 0.23 Other | | 0.05867 | | | 0.04 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: 128418.0 ave 128418 max 128418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128418 Ave neighs/atom = 64.209000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350952009141, Press = 1.91257083263507 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8406.0437 -8406.0437 -8492.4028 -8492.4028 334.21836 334.21836 23412.81 23412.81 -741.48887 -741.48887 30000 -8407.804 -8407.804 -8492.8723 -8492.8723 329.22294 329.22294 23380.1 23380.1 1636.5288 1636.5288 Loop time of 153.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.637 hours/ns, 6.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.98 | 152.98 | 152.98 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096994 | 0.096994 | 0.096994 | 0.0 | 0.06 Output | 0.00042546 | 0.00042546 | 0.00042546 | 0.0 | 0.00 Modify | 0.35563 | 0.35563 | 0.35563 | 0.0 | 0.23 Other | | 0.05831 | | | 0.04 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: 128352.0 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.291336958038, Press = -4.62007686051259 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8407.804 -8407.804 -8492.8723 -8492.8723 329.22294 329.22294 23380.1 23380.1 1636.5288 1636.5288 31000 -8402.9416 -8402.9416 -8489.0561 -8489.0561 333.27216 333.27216 23435.752 23435.752 -1714.898 -1714.898 Loop time of 155.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.083 hours/ns, 6.448 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 | 154.58 | 154.58 | 154.58 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097421 | 0.097421 | 0.097421 | 0.0 | 0.06 Output | 0.00019769 | 0.00019769 | 0.00019769 | 0.0 | 0.00 Modify | 0.35994 | 0.35994 | 0.35994 | 0.0 | 0.23 Other | | 0.05869 | | | 0.04 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: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201697273864, Press = -0.520924197410696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8402.9416 -8402.9416 -8489.0561 -8489.0561 333.27216 333.27216 23435.752 23435.752 -1714.898 -1714.898 32000 -8404.3593 -8404.3593 -8491.7279 -8491.7279 338.1256 338.1256 23388.077 23388.077 1125.7066 1125.7066 Loop time of 172.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.500 ns/day, 48.005 hours/ns, 5.786 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 | 172.22 | 172.22 | 172.22 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.06 Output | 0.00015078 | 0.00015078 | 0.00015078 | 0.0 | 0.00 Modify | 0.42427 | 0.42427 | 0.42427 | 0.0 | 0.25 Other | | 0.06459 | | | 0.04 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: 128404.0 ave 128404 max 128404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128404 Ave neighs/atom = 64.202000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.192181342454, Press = -1.25934591121926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8404.3593 -8404.3593 -8491.7279 -8491.7279 338.1256 338.1256 23388.077 23388.077 1125.7066 1125.7066 33000 -8402.212 -8402.212 -8490.168 -8490.168 340.39905 340.39905 23418.387 23418.387 -583.96523 -583.96523 Loop time of 152.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.332 hours/ns, 6.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.89 | 151.89 | 151.89 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0958 | 0.0958 | 0.0958 | 0.0 | 0.06 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.35217 | 0.35217 | 0.35217 | 0.0 | 0.23 Other | | 0.0588 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128404.0 ave 128404 max 128404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128404 Ave neighs/atom = 64.202000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297117840606, Press = -2.37252603125615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8402.212 -8402.212 -8490.168 -8490.168 340.39905 340.39905 23418.387 23418.387 -583.96523 -583.96523 34000 -8402.7198 -8402.7198 -8491.8207 -8491.8207 344.82982 344.82982 23413.703 23413.703 -364.11717 -364.11717 Loop time of 152.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.368 hours/ns, 6.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.02 | 152.02 | 152.02 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094644 | 0.094644 | 0.094644 | 0.0 | 0.06 Output | 0.00019344 | 0.00019344 | 0.00019344 | 0.0 | 0.00 Modify | 0.35353 | 0.35353 | 0.35353 | 0.0 | 0.23 Other | | 0.05891 | | | 0.04 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: 128426.0 ave 128426 max 128426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128426 Ave neighs/atom = 64.213000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270558835348, Press = -1.6583966694599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8402.7198 -8402.7198 -8491.8207 -8491.8207 344.82982 344.82982 23413.703 23413.703 -364.11717 -364.11717 35000 -8406.5149 -8406.5149 -8489.4315 -8489.4315 320.89557 320.89557 23399.954 23399.954 621.56391 621.56391 Loop time of 152.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.392 hours/ns, 6.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.1 | 152.1 | 152.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095926 | 0.095926 | 0.095926 | 0.0 | 0.06 Output | 0.00015112 | 0.00015112 | 0.00015112 | 0.0 | 0.00 Modify | 0.35211 | 0.35211 | 0.35211 | 0.0 | 0.23 Other | | 0.05871 | | | 0.04 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: 128468.0 ave 128468 max 128468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128468 Ave neighs/atom = 64.234000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294507437153, Press = -1.36650369849239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8406.5149 -8406.5149 -8489.4315 -8489.4315 320.89557 320.89557 23399.954 23399.954 621.56391 621.56391 36000 -8401.2374 -8401.2374 -8487.0101 -8487.0101 331.94917 331.94917 23414.1 23414.1 176.10624 176.10624 Loop time of 152.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.371 hours/ns, 6.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.03 | 152.03 | 152.03 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095107 | 0.095107 | 0.095107 | 0.0 | 0.06 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.35269 | 0.35269 | 0.35269 | 0.0 | 0.23 Other | | 0.05911 | | | 0.04 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: 128430.0 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375798700916, Press = -2.70868452826809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8401.2374 -8401.2374 -8487.0101 -8487.0101 331.94917 331.94917 23414.1 23414.1 176.10624 176.10624 37000 -8404.448 -8404.448 -8489.4376 -8489.4376 328.91817 328.91817 23416.585 23416.585 -509.36847 -509.36847 Loop time of 152.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.363 hours/ns, 6.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152 | 152 | 152 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095652 | 0.095652 | 0.095652 | 0.0 | 0.06 Output | 0.00015223 | 0.00015223 | 0.00015223 | 0.0 | 0.00 Modify | 0.35287 | 0.35287 | 0.35287 | 0.0 | 0.23 Other | | 0.05892 | | | 0.04 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: 128422.0 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 64.211000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3912315021, Press = 0.257845676184695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8404.448 -8404.448 -8489.4376 -8489.4376 328.91817 328.91817 23416.585 23416.585 -509.36847 -509.36847 38000 -8400.7624 -8400.7624 -8490.4165 -8490.4165 346.97055 346.97055 23389.298 23389.298 1473.3053 1473.3053 Loop time of 152.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.387 hours/ns, 6.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.09 | 152.09 | 152.09 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096293 | 0.096293 | 0.096293 | 0.0 | 0.06 Output | 0.00015141 | 0.00015141 | 0.00015141 | 0.0 | 0.00 Modify | 0.35315 | 0.35315 | 0.35315 | 0.0 | 0.23 Other | | 0.05836 | | | 0.04 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: 128438.0 ave 128438 max 128438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128438 Ave neighs/atom = 64.219000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488946942078, Press = -3.47432501894141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8400.7624 -8400.7624 -8490.4165 -8490.4165 346.97055 346.97055 23389.298 23389.298 1473.3053 1473.3053 39000 -8403.0927 -8403.0927 -8490.02 -8490.02 336.41783 336.41783 23447.621 23447.621 -2571.2077 -2571.2077 Loop time of 152.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.434 hours/ns, 6.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.25 | 152.25 | 152.25 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095468 | 0.095468 | 0.095468 | 0.0 | 0.06 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.35319 | 0.35319 | 0.35319 | 0.0 | 0.23 Other | | 0.05928 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128440.0 ave 128440 max 128440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128440 Ave neighs/atom = 64.220000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45419128979, Press = -1.19764715422058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.0927 -8403.0927 -8490.02 -8490.02 336.41783 336.41783 23447.621 23447.621 -2571.2077 -2571.2077 40000 -8405.0858 -8405.0858 -8493.9914 -8493.9914 344.07356 344.07356 23377.503 23377.503 1726.1478 1726.1478 Loop time of 152.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.337 hours/ns, 6.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.91 | 151.91 | 151.91 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095685 | 0.095685 | 0.095685 | 0.0 | 0.06 Output | 0.00015296 | 0.00015296 | 0.00015296 | 0.0 | 0.00 Modify | 0.35269 | 0.35269 | 0.35269 | 0.0 | 0.23 Other | | 0.05878 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128360.0 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.180000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390053791144, Press = -1.30096658394586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8405.0858 -8405.0858 -8493.9914 -8493.9914 344.07356 344.07356 23377.503 23377.503 1726.1478 1726.1478 41000 -8402.1316 -8402.1316 -8488.3488 -8488.3488 333.66951 333.66951 23439.759 23439.759 -1881.916 -1881.916 Loop time of 153.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.518 hours/ns, 6.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.56 | 152.56 | 152.56 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09538 | 0.09538 | 0.09538 | 0.0 | 0.06 Output | 0.00018998 | 0.00018998 | 0.00018998 | 0.0 | 0.00 Modify | 0.35301 | 0.35301 | 0.35301 | 0.0 | 0.23 Other | | 0.05897 | | | 0.04 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: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321479961377, Press = -2.17348781386812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8402.1316 -8402.1316 -8488.3488 -8488.3488 333.66951 333.66951 23439.759 23439.759 -1881.916 -1881.916 42000 -8407.9011 -8407.9011 -8492.2861 -8492.2861 326.57864 326.57864 23369.901 23369.901 2345.6162 2345.6162 Loop time of 152.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.432 hours/ns, 6.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.25 | 152.25 | 152.25 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095252 | 0.095252 | 0.095252 | 0.0 | 0.06 Output | 0.00015385 | 0.00015385 | 0.00015385 | 0.0 | 0.00 Modify | 0.35251 | 0.35251 | 0.35251 | 0.0 | 0.23 Other | | 0.059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128418.0 ave 128418 max 128418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128418 Ave neighs/atom = 64.209000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295257052783, Press = 0.600333715192591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8407.9011 -8407.9011 -8492.2861 -8492.2861 326.57864 326.57864 23369.901 23369.901 2345.6162 2345.6162 43000 -8403.4619 -8403.4619 -8489.3924 -8489.3924 332.55988 332.55988 23423.931 23423.931 -946.85625 -946.85625 Loop time of 152.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.302 hours/ns, 6.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.78 | 151.78 | 151.78 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095363 | 0.095363 | 0.095363 | 0.0 | 0.06 Output | 0.00019245 | 0.00019245 | 0.00019245 | 0.0 | 0.00 Modify | 0.3528 | 0.3528 | 0.3528 | 0.0 | 0.23 Other | | 0.05898 | | | 0.04 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: 128362.0 ave 128362 max 128362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128362 Ave neighs/atom = 64.181000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220280458159, Press = -3.65762927816695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8403.4619 -8403.4619 -8489.3924 -8489.3924 332.55988 332.55988 23423.931 23423.931 -946.85625 -946.85625 44000 -8406.224 -8406.224 -8490.6473 -8490.6473 326.72689 326.72689 23407.555 23407.555 -130.16831 -130.16831 Loop time of 152.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.359 hours/ns, 6.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.99 | 151.99 | 151.99 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095506 | 0.095506 | 0.095506 | 0.0 | 0.06 Output | 0.00015165 | 0.00015165 | 0.00015165 | 0.0 | 0.00 Modify | 0.35222 | 0.35222 | 0.35222 | 0.0 | 0.23 Other | | 0.05837 | | | 0.04 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: 128410.0 ave 128410 max 128410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128410 Ave neighs/atom = 64.205000 Neighbor list builds = 0 Dangerous builds = 0 23408.3150913854 LAMMPS calculation completed 728219917708635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8446.2405 -8446.2405 -8511.0691 -8511.0691 250.89332 250.89332 23335.921 23335.921 913.96973 913.96973 45000 -8449.0942 -8449.0942 -8513.6432 -8513.6432 249.81117 249.81117 23353.382 23353.382 -580.50268 -580.50268 Loop time of 151.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.070 hours/ns, 6.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.95 | 150.95 | 150.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093737 | 0.093737 | 0.093737 | 0.0 | 0.06 Output | 0.000153 | 0.000153 | 0.000153 | 0.0 | 0.00 Modify | 0.35074 | 0.35074 | 0.35074 | 0.0 | 0.23 Other | | 0.0592 | | | 0.04 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: 128204.0 ave 128204 max 128204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128204 Ave neighs/atom = 64.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932621454082, Press = 0.168426815733713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8449.0942 -8449.0942 -8513.6432 -8513.6432 249.81117 249.81117 23353.382 23353.382 -580.50268 -580.50268 46000 -8444.35 -8444.35 -8510.204 -8510.204 254.86201 254.86201 23370.172 23370.172 -1278.0566 -1278.0566 Loop time of 151.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.199 hours/ns, 6.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.41 | 151.41 | 151.41 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093436 | 0.093436 | 0.093436 | 0.0 | 0.06 Output | 0.00015558 | 0.00015558 | 0.00015558 | 0.0 | 0.00 Modify | 0.35123 | 0.35123 | 0.35123 | 0.0 | 0.23 Other | | 0.05971 | | | 0.04 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: 128168.0 ave 128168 max 128168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128168 Ave neighs/atom = 64.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938317228481, Press = -3.08393742574153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8444.35 -8444.35 -8510.204 -8510.204 254.86201 254.86201 23370.172 23370.172 -1278.0566 -1278.0566 47000 -8446.7832 -8446.7832 -8512.0005 -8512.0005 252.39785 252.39785 23308.369 23308.369 2775.6165 2775.6165 Loop time of 152.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.225 hours/ns, 6.578 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 | 151.51 | 151.51 | 151.51 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093709 | 0.093709 | 0.093709 | 0.0 | 0.06 Output | 0.00015196 | 0.00015196 | 0.00015196 | 0.0 | 0.00 Modify | 0.35177 | 0.35177 | 0.35177 | 0.0 | 0.23 Other | | 0.05966 | | | 0.04 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: 128164.0 ave 128164 max 128164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128164 Ave neighs/atom = 64.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990683027814, Press = 0.567062466787998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8446.7832 -8446.7832 -8512.0005 -8512.0005 252.39785 252.39785 23308.369 23308.369 2775.6165 2775.6165 48000 -8445.0638 -8445.0638 -8510.5172 -8510.5172 253.31112 253.31112 23368.595 23368.595 -1123.4047 -1123.4047 Loop time of 152.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.259 hours/ns, 6.573 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 | 151.63 | 151.63 | 151.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093766 | 0.093766 | 0.093766 | 0.0 | 0.06 Output | 0.00015313 | 0.00015313 | 0.00015313 | 0.0 | 0.00 Modify | 0.35088 | 0.35088 | 0.35088 | 0.0 | 0.23 Other | | 0.05928 | | | 0.04 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: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 23347.0645233084 LAMMPS calculation completed Press = -1.36626607684635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8425.6413 -8425.6413 -8501.2166 -8501.2166 292.48401 292.48401 23395.967 23395.967 -1233.3892 -1233.3892 49000 -8429.2351 -8429.2351 -8501.4903 -8501.4903 279.63504 279.63504 23375.225 23375.225 -37.741255 -37.741255 Loop time of 150.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.761 hours/ns, 6.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.84 | 149.84 | 149.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09311 | 0.09311 | 0.09311 | 0.0 | 0.06 Output | 0.00015399 | 0.00015399 | 0.00015399 | 0.0 | 0.00 Modify | 0.34875 | 0.34875 | 0.34875 | 0.0 | 0.23 Other | | 0.05869 | | | 0.04 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: 128304.0 ave 128304 max 128304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128304 Ave neighs/atom = 64.152000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.630275348681, Press = -0.859148286695117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8429.2351 -8429.2351 -8501.4903 -8501.4903 279.63504 279.63504 23375.225 23375.225 -37.741255 -37.741255 50000 -8424.6233 -8424.6233 -8499.1571 -8499.1571 288.45335 288.45335 23380.712 23380.712 53.411573 53.411573 Loop time of 150.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.704 hours/ns, 6.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.63 | 149.63 | 149.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093509 | 0.093509 | 0.093509 | 0.0 | 0.06 Output | 0.00018973 | 0.00018973 | 0.00018973 | 0.0 | 0.00 Modify | 0.34775 | 0.34775 | 0.34775 | 0.0 | 0.23 Other | | 0.05912 | | | 0.04 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: 128288.0 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.603073313559, Press = -0.691351744573702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8424.6233 -8424.6233 -8499.1571 -8499.1571 288.45335 288.45335 23380.712 23380.712 53.411573 53.411573 51000 -8427.7174 -8427.7174 -8501.6799 -8501.6799 286.24261 286.24261 23384.217 23384.217 -590.6056 -590.6056 Loop time of 149.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.475 hours/ns, 6.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.81 | 148.81 | 148.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093194 | 0.093194 | 0.093194 | 0.0 | 0.06 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.34676 | 0.34676 | 0.34676 | 0.0 | 0.23 Other | | 0.05889 | | | 0.04 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: 128332.0 ave 128332 max 128332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128332 Ave neighs/atom = 64.166000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.599638942893, Press = -0.651017344593932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8427.7174 -8427.7174 -8501.6799 -8501.6799 286.24261 286.24261 23384.217 23384.217 -590.6056 -590.6056 52000 -8425.3785 -8425.3785 -8501.773 -8501.773 295.65458 295.65458 23392.295 23392.295 -1146.8997 -1146.8997 Loop time of 149.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.461 hours/ns, 6.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.76 | 148.76 | 148.76 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092461 | 0.092461 | 0.092461 | 0.0 | 0.06 Output | 0.00014672 | 0.00014672 | 0.00014672 | 0.0 | 0.00 Modify | 0.34567 | 0.34567 | 0.34567 | 0.0 | 0.23 Other | | 0.05845 | | | 0.04 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: 128306.0 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.557068411014, Press = 0.359473093554384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8425.3785 -8425.3785 -8501.773 -8501.773 295.65458 295.65458 23392.295 23392.295 -1146.8997 -1146.8997 53000 -8428.5253 -8428.5253 -8503.7395 -8503.7395 291.08671 291.08671 23380.096 23380.096 -615.538 -615.538 Loop time of 149.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.503 hours/ns, 6.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.91 | 148.91 | 148.91 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093674 | 0.093674 | 0.093674 | 0.0 | 0.06 Output | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.00 Modify | 0.34522 | 0.34522 | 0.34522 | 0.0 | 0.23 Other | | 0.05874 | | | 0.04 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: 128250.0 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.561361522603, Press = 0.466438324236125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8428.5253 -8428.5253 -8503.7395 -8503.7395 291.08671 291.08671 23380.096 23380.096 -615.538 -615.538 54000 -8425.5402 -8425.5402 -8502.4363 -8502.4363 297.59581 297.59581 23372.314 23372.314 206.91415 206.91415 Loop time of 149.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.575 hours/ns, 6.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.17 | 149.17 | 149.17 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09348 | 0.09348 | 0.09348 | 0.0 | 0.06 Output | 0.00018344 | 0.00018344 | 0.00018344 | 0.0 | 0.00 Modify | 0.34643 | 0.34643 | 0.34643 | 0.0 | 0.23 Other | | 0.05861 | | | 0.04 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: 128252.0 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.517039745047, Press = 0.738307291292952 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -8425.5402 -8425.5402 -8502.4363 -8502.4363 297.59581 297.59581 23372.314 23372.314 206.91415 206.91415 55000 -8424.6442 -8424.6442 -8500.7764 -8500.7764 294.63935 294.63935 23369.221 23369.221 696.53103 696.53103 Loop time of 149.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.485 hours/ns, 6.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.85 | 148.85 | 148.85 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092593 | 0.092593 | 0.092593 | 0.0 | 0.06 Output | 0.00014365 | 0.00014365 | 0.00014365 | 0.0 | 0.00 Modify | 0.34676 | 0.34676 | 0.34676 | 0.0 | 0.23 Other | | 0.05862 | | | 0.04 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: 128300.0 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.150000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.503462336986, Press = 0.0977389125375547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8424.6442 -8424.6442 -8500.7764 -8500.7764 294.63935 294.63935 23369.221 23369.221 696.53103 696.53103 56000 -8427.8546 -8427.8546 -8504.0202 -8504.0202 294.76875 294.76875 23364.107 23364.107 553.57371 553.57371 Loop time of 150.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.937 hours/ns, 6.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.47 | 150.47 | 150.47 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093236 | 0.093236 | 0.093236 | 0.0 | 0.06 Output | 0.00014359 | 0.00014359 | 0.00014359 | 0.0 | 0.00 Modify | 0.34928 | 0.34928 | 0.34928 | 0.0 | 0.23 Other | | 0.05913 | | | 0.04 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: 128290.0 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.459636506626, Press = -0.586751021387546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8427.8546 -8427.8546 -8504.0202 -8504.0202 294.76875 294.76875 23364.107 23364.107 553.57371 553.57371 57000 -8426.6223 -8426.6223 -8503.0671 -8503.0671 295.84908 295.84908 23369.884 23369.884 331.41002 331.41002 Loop time of 149.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.514 hours/ns, 6.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.95 | 148.95 | 148.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092059 | 0.092059 | 0.092059 | 0.0 | 0.06 Output | 0.00022243 | 0.00022243 | 0.00022243 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 0.23 Other | | 0.05815 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232.0 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.456828909674, Press = -0.844091361807039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8426.6223 -8426.6223 -8503.0671 -8503.0671 295.84908 295.84908 23369.884 23369.884 331.41002 331.41002 58000 -8424.108 -8424.108 -8500.3309 -8500.3309 294.99017 294.99017 23367.802 23367.802 815.58093 815.58093 Loop time of 149.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.623 hours/ns, 6.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.35 | 149.35 | 149.35 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092834 | 0.092834 | 0.092834 | 0.0 | 0.06 Output | 0.00015408 | 0.00015408 | 0.00015408 | 0.0 | 0.00 Modify | 0.34608 | 0.34608 | 0.34608 | 0.0 | 0.23 Other | | 0.05837 | | | 0.04 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: 128264.0 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.46224128484, Press = -0.942742744631752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8424.108 -8424.108 -8500.3309 -8500.3309 294.99017 294.99017 23367.802 23367.802 815.58093 815.58093 59000 -8424.7053 -8424.7053 -8501.5803 -8501.5803 297.51425 297.51425 23346.031 23346.031 2187.9898 2187.9898 Loop time of 149.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.527 hours/ns, 6.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149 | 149 | 149 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092574 | 0.092574 | 0.092574 | 0.0 | 0.06 Output | 0.00014737 | 0.00014737 | 0.00014737 | 0.0 | 0.00 Modify | 0.34649 | 0.34649 | 0.34649 | 0.0 | 0.23 Other | | 0.05879 | | | 0.04 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: 128264.0 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.526976982012, Press = -1.54776114821731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8424.7053 -8424.7053 -8501.5803 -8501.5803 297.51425 297.51425 23346.031 23346.031 2187.9898 2187.9898 60000 -8425.1249 -8425.1249 -8501.4698 -8501.4698 295.4629 295.4629 23346.213 23346.213 2107.5901 2107.5901 Loop time of 149.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.454 hours/ns, 6.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.74 | 148.74 | 148.74 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093093 | 0.093093 | 0.093093 | 0.0 | 0.06 Output | 0.000192 | 0.000192 | 0.000192 | 0.0 | 0.00 Modify | 0.34569 | 0.34569 | 0.34569 | 0.0 | 0.23 Other | | 0.05874 | | | 0.04 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: 128274.0 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.534461559233, Press = -2.07561076009089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8425.1249 -8425.1249 -8501.4698 -8501.4698 295.4629 295.4629 23346.213 23346.213 2107.5901 2107.5901 61000 -8423.5526 -8423.5526 -8500.9229 -8500.9229 299.43119 299.43119 23365.629 23365.629 824.74165 824.74165 Loop time of 149.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.645 hours/ns, 6.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.42 | 149.42 | 149.42 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093186 | 0.093186 | 0.093186 | 0.0 | 0.06 Output | 0.00015173 | 0.00015173 | 0.00015173 | 0.0 | 0.00 Modify | 0.34682 | 0.34682 | 0.34682 | 0.0 | 0.23 Other | | 0.05887 | | | 0.04 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: 128342.0 ave 128342 max 128342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128342 Ave neighs/atom = 64.171000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.599654943377, Press = -2.21829508607364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8423.5526 -8423.5526 -8500.9229 -8500.9229 299.43119 299.43119 23365.629 23365.629 824.74165 824.74165 62000 -8425.2686 -8425.2686 -8499.7402 -8499.7402 288.21274 288.21274 23376.6 23376.6 179.89464 179.89464 Loop time of 149.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.609 hours/ns, 6.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.29 | 149.29 | 149.29 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093087 | 0.093087 | 0.093087 | 0.0 | 0.06 Output | 0.00015236 | 0.00015236 | 0.00015236 | 0.0 | 0.00 Modify | 0.34747 | 0.34747 | 0.34747 | 0.0 | 0.23 Other | | 0.05805 | | | 0.04 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: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.606337259642, Press = -1.54495222176839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 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 -8425.2686 -8425.2686 -8499.7402 -8499.7402 288.21274 288.21274 23376.6 23376.6 179.89464 179.89464 63000 -8425.1096 -8425.1096 -8500.6402 -8500.6402 292.31106 292.31106 23388.09 23388.09 -634.76941 -634.76941 Loop time of 149.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.553 hours/ns, 6.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.09 | 149.09 | 149.09 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093354 | 0.093354 | 0.093354 | 0.0 | 0.06 Output | 0.00014555 | 0.00014555 | 0.00014555 | 0.0 | 0.00 Modify | 0.34614 | 0.34614 | 0.34614 | 0.0 | 0.23 Other | | 0.05818 | | | 0.04 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: 128360.0 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.180000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.649864564325, Press = -1.40689632673251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 -8425.1096 -8425.1096 -8500.6402 -8500.6402 292.31106 292.31106 23388.09 23388.09 -634.76941 -634.76941 64000 -8424.1819 -8424.1819 -8500.8695 -8500.8695 296.78906 296.78906 23391.997 23391.997 -951.20793 -951.20793 Loop time of 149.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.582 hours/ns, 6.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.2 | 149.2 | 149.2 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092325 | 0.092325 | 0.092325 | 0.0 | 0.06 Output | 0.00015344 | 0.00015344 | 0.00015344 | 0.0 | 0.00 Modify | 0.34726 | 0.34726 | 0.34726 | 0.0 | 0.23 Other | | 0.05924 | | | 0.04 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: 128332.0 ave 128332 max 128332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128332 Ave neighs/atom = 64.166000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.637027489872, Press = -1.04699189412152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 -8424.1819 -8424.1819 -8500.8695 -8500.8695 296.78906 296.78906 23391.997 23391.997 -951.20793 -951.20793 65000 -8425.6552 -8425.6552 -8499.5596 -8499.5596 286.01774 286.01774 23408.488 23408.488 -1953.8332 -1953.8332 Loop time of 149.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.546 hours/ns, 6.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.07 | 149.07 | 149.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093262 | 0.093262 | 0.093262 | 0.0 | 0.06 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.34725 | 0.34725 | 0.34725 | 0.0 | 0.23 Other | | 0.05732 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128326.0 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.642134074576, Press = -1.33932005257693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 -8425.6552 -8425.6552 -8499.5596 -8499.5596 286.01774 286.01774 23408.488 23408.488 -1953.8332 -1953.8332 66000 -8430.5413 -8430.5413 -8503.6777 -8503.6777 283.04525 283.04525 23430.162 23430.162 -4209.9167 -4209.9167 Loop time of 149.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.515 hours/ns, 6.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.96 | 148.96 | 148.96 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092768 | 0.092768 | 0.092768 | 0.0 | 0.06 Output | 0.00014572 | 0.00014572 | 0.00014572 | 0.0 | 0.00 Modify | 0.34735 | 0.34735 | 0.34735 | 0.0 | 0.23 Other | | 0.05761 | | | 0.04 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: 128270.0 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634534739158, Press = -1.07509339679376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 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 66000 -8430.5413 -8430.5413 -8503.6777 -8503.6777 283.04525 283.04525 23430.162 23430.162 -4209.9167 -4209.9167 67000 -8425.4288 -8425.4288 -8500.4349 -8500.4349 290.28154 290.28154 23412.155 23412.155 -2343.7808 -2343.7808 Loop time of 151.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.163 hours/ns, 6.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.28 | 151.28 | 151.28 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094768 | 0.094768 | 0.094768 | 0.0 | 0.06 Output | 0.00014752 | 0.00014752 | 0.00014752 | 0.0 | 0.00 Modify | 0.34932 | 0.34932 | 0.34932 | 0.0 | 0.23 Other | | 0.05918 | | | 0.04 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: 128250.0 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596240645491, Press = -0.475152536958357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 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 67000 -8425.4288 -8425.4288 -8500.4349 -8500.4349 290.28154 290.28154 23412.155 23412.155 -2343.7808 -2343.7808 68000 -8427.4471 -8427.4471 -8502.0034 -8502.0034 288.5405 288.5405 23391.777 23391.777 -1246.6905 -1246.6905 Loop time of 149.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.537 hours/ns, 6.687 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 | 149.04 | 149.04 | 149.04 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092113 | 0.092113 | 0.092113 | 0.0 | 0.06 Output | 0.0001864 | 0.0001864 | 0.0001864 | 0.0 | 0.00 Modify | 0.34542 | 0.34542 | 0.34542 | 0.0 | 0.23 Other | | 0.05833 | | | 0.04 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: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.591324707926, Press = -0.403414817724083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 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 68000 -8427.4471 -8427.4471 -8502.0034 -8502.0034 288.5405 288.5405 23391.777 23391.777 -1246.6905 -1246.6905 69000 -8425.5428 -8425.5428 -8502.0464 -8502.0464 296.07693 296.07693 23386.717 23386.717 -781.85137 -781.85137 Loop time of 149.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.483 hours/ns, 6.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.84 | 148.84 | 148.84 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092801 | 0.092801 | 0.092801 | 0.0 | 0.06 Output | 0.00014834 | 0.00014834 | 0.00014834 | 0.0 | 0.00 Modify | 0.34567 | 0.34567 | 0.34567 | 0.0 | 0.23 Other | | 0.05825 | | | 0.04 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: 128246.0 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.550940374655, Press = -0.412102629158766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 -8425.5428 -8425.5428 -8502.0464 -8502.0464 296.07693 296.07693 23386.717 23386.717 -781.85137 -781.85137 70000 -8426.6147 -8426.6147 -8500.9594 -8500.9594 287.72186 287.72186 23380.144 23380.144 -167.64642 -167.64642 Loop time of 149.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.420 hours/ns, 6.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.61 | 148.61 | 148.61 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093103 | 0.093103 | 0.093103 | 0.0 | 0.06 Output | 0.00014611 | 0.00014611 | 0.00014611 | 0.0 | 0.00 Modify | 0.34551 | 0.34551 | 0.34551 | 0.0 | 0.23 Other | | 0.05882 | | | 0.04 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: 128276.0 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.555557970074, Press = -0.230180394997757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 -8426.6147 -8426.6147 -8500.9594 -8500.9594 287.72186 287.72186 23380.144 23380.144 -167.64642 -167.64642 71000 -8422.9164 -8422.9164 -8496.7293 -8496.7293 285.66353 285.66353 23370.523 23370.523 1089.8281 1089.8281 Loop time of 149.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.541 hours/ns, 6.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.05 | 149.05 | 149.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093164 | 0.093164 | 0.093164 | 0.0 | 0.06 Output | 0.00014383 | 0.00014383 | 0.00014383 | 0.0 | 0.00 Modify | 0.34615 | 0.34615 | 0.34615 | 0.0 | 0.23 Other | | 0.0583 | | | 0.04 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: 128298.0 ave 128298 max 128298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128298 Ave neighs/atom = 64.149000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586244223325, Press = 1.03750474207642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 -8422.9164 -8422.9164 -8496.7293 -8496.7293 285.66353 285.66353 23370.523 23370.523 1089.8281 1089.8281 72000 -8425.9748 -8425.9748 -8501.043 -8501.043 290.52164 290.52164 23356.672 23356.672 1424.5252 1424.5252 Loop time of 149.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.567 hours/ns, 6.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.15 | 149.15 | 149.15 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093413 | 0.093413 | 0.093413 | 0.0 | 0.06 Output | 0.00014646 | 0.00014646 | 0.00014646 | 0.0 | 0.00 Modify | 0.34466 | 0.34466 | 0.34466 | 0.0 | 0.23 Other | | 0.05801 | | | 0.04 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: 128340.0 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.170000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.607616424137, Press = 0.327564634659862 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 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 72000 -8425.9748 -8425.9748 -8501.043 -8501.043 290.52164 290.52164 23356.672 23356.672 1424.5252 1424.5252 73000 -8422.1886 -8422.1886 -8500.8753 -8500.8753 304.52581 304.52581 23364.977 23364.977 1085.4262 1085.4262 Loop time of 149.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.550 hours/ns, 6.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.08 | 149.08 | 149.08 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093025 | 0.093025 | 0.093025 | 0.0 | 0.06 Output | 0.00017777 | 0.00017777 | 0.00017777 | 0.0 | 0.00 Modify | 0.34637 | 0.34637 | 0.34637 | 0.0 | 0.23 Other | | 0.05841 | | | 0.04 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: 128302.0 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652932116069, Press = -0.206776734365308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 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 73000 -8422.1886 -8422.1886 -8500.8753 -8500.8753 304.52581 304.52581 23364.977 23364.977 1085.4262 1085.4262 74000 -8424.8004 -8424.8004 -8500.0261 -8500.0261 291.13116 291.13116 23362.923 23362.923 1128.0642 1128.0642 Loop time of 149.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.663 hours/ns, 6.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.49 | 149.49 | 149.49 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093925 | 0.093925 | 0.093925 | 0.0 | 0.06 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.34699 | 0.34699 | 0.34699 | 0.0 | 0.23 Other | | 0.05851 | | | 0.04 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: 128278.0 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652918192541, Press = -0.308771373738985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 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 74000 -8424.8004 -8424.8004 -8500.0261 -8500.0261 291.13116 291.13116 23362.923 23362.923 1128.0642 1128.0642 75000 -8424.4813 -8424.4813 -8501.0029 -8501.0029 296.1465 296.1465 23362.835 23362.835 1165.8514 1165.8514 Loop time of 149.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.606 hours/ns, 6.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.28 | 149.28 | 149.28 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09191 | 0.09191 | 0.09191 | 0.0 | 0.06 Output | 0.0001447 | 0.0001447 | 0.0001447 | 0.0 | 0.00 Modify | 0.34652 | 0.34652 | 0.34652 | 0.0 | 0.23 Other | | 0.0588 | | | 0.04 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: 128328.0 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634446465342, Press = -0.426051467090434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 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 75000 -8424.4813 -8424.4813 -8501.0029 -8501.0029 296.1465 296.1465 23362.835 23362.835 1165.8514 1165.8514 76000 -8427.0906 -8427.0906 -8503.918 -8503.918 297.3301 297.3301 23331.187 23331.187 2925.548 2925.548 Loop time of 149.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.548 hours/ns, 6.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.07 | 149.07 | 149.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093344 | 0.093344 | 0.093344 | 0.0 | 0.06 Output | 0.00014407 | 0.00014407 | 0.00014407 | 0.0 | 0.00 Modify | 0.34639 | 0.34639 | 0.34639 | 0.0 | 0.23 Other | | 0.05873 | | | 0.04 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: 128250.0 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.644407472407, Press = -0.623042171071476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 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 76000 -8427.0906 -8427.0906 -8503.918 -8503.918 297.3301 297.3301 23331.187 23331.187 2925.548 2925.548 77000 -8423.1748 -8423.1748 -8498.8023 -8498.8023 292.68629 292.68629 23326.736 23326.736 3890.1591 3890.1591 Loop time of 149.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.479 hours/ns, 6.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.83 | 148.83 | 148.83 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0931 | 0.0931 | 0.0931 | 0.0 | 0.06 Output | 0.00014277 | 0.00014277 | 0.00014277 | 0.0 | 0.00 Modify | 0.34572 | 0.34572 | 0.34572 | 0.0 | 0.23 Other | | 0.05839 | | | 0.04 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: 128266.0 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684351297909, Press = -1.10448049200005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 -8423.1748 -8423.1748 -8498.8023 -8498.8023 292.68629 292.68629 23326.736 23326.736 3890.1591 3890.1591 78000 -8428.2523 -8428.2523 -8505.0984 -8505.0984 297.4022 297.4022 23351.938 23351.938 1235.0337 1235.0337 Loop time of 149.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.513 hours/ns, 6.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.95 | 148.95 | 148.95 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092848 | 0.092848 | 0.092848 | 0.0 | 0.06 Output | 0.0001433 | 0.0001433 | 0.0001433 | 0.0 | 0.00 Modify | 0.34447 | 0.34447 | 0.34447 | 0.0 | 0.23 Other | | 0.0586 | | | 0.04 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: 128336.0 ave 128336 max 128336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128336 Ave neighs/atom = 64.168000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684510965105, Press = -1.16525677427933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 -8428.2523 -8428.2523 -8505.0984 -8505.0984 297.4022 297.4022 23351.938 23351.938 1235.0337 1235.0337 79000 -8425.4191 -8425.4191 -8500.5225 -8500.5225 290.65794 290.65794 23370.338 23370.338 518.98292 518.98292 Loop time of 149.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.495 hours/ns, 6.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.88 | 148.88 | 148.88 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.06 Output | 0.00015231 | 0.00015231 | 0.00015231 | 0.0 | 0.00 Modify | 0.34513 | 0.34513 | 0.34513 | 0.0 | 0.23 Other | | 0.05871 | | | 0.04 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: 128292.0 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683408456283, Press = -0.950812287628618 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 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 79000 -8425.4191 -8425.4191 -8500.5225 -8500.5225 290.65794 290.65794 23370.338 23370.338 518.98292 518.98292 80000 -8427.8848 -8427.8848 -8503.1474 -8503.1474 291.27386 291.27386 23367.385 23367.385 304.26435 304.26435 Loop time of 149.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.610 hours/ns, 6.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.3 | 149.3 | 149.3 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092867 | 0.092867 | 0.092867 | 0.0 | 0.06 Output | 0.00025192 | 0.00025192 | 0.00025192 | 0.0 | 0.00 Modify | 0.34583 | 0.34583 | 0.34583 | 0.0 | 0.23 Other | | 0.05777 | | | 0.04 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: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689574435011, Press = -1.21106910590616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 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 80000 -8427.8848 -8427.8848 -8503.1474 -8503.1474 291.27386 291.27386 23367.385 23367.385 304.26435 304.26435 81000 -8424.9641 -8424.9641 -8500.2815 -8500.2815 291.48644 291.48644 23379.388 23379.388 -51.666982 -51.666982 Loop time of 149.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.535 hours/ns, 6.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.03 | 149.03 | 149.03 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092677 | 0.092677 | 0.092677 | 0.0 | 0.06 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.34608 | 0.34608 | 0.34608 | 0.0 | 0.23 Other | | 0.05778 | | | 0.04 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: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671941464175, Press = -1.62123554594626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 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 81000 -8424.9641 -8424.9641 -8500.2815 -8500.2815 291.48644 291.48644 23379.388 23379.388 -51.666982 -51.666982 82000 -8429.267 -8429.267 -8503.0242 -8503.0242 285.44798 285.44798 23403.899 23403.899 -2162.0451 -2162.0451 Loop time of 149.596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.555 hours/ns, 6.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.1 | 149.1 | 149.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091658 | 0.091658 | 0.091658 | 0.0 | 0.06 Output | 0.00014743 | 0.00014743 | 0.00014743 | 0.0 | 0.00 Modify | 0.34548 | 0.34548 | 0.34548 | 0.0 | 0.23 Other | | 0.05802 | | | 0.04 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: 128336.0 ave 128336 max 128336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128336 Ave neighs/atom = 64.168000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.66243781175, Press = -2.42290531473398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 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 82000 -8429.267 -8429.267 -8503.0242 -8503.0242 285.44798 285.44798 23403.899 23403.899 -2162.0451 -2162.0451 83000 -8425.1647 -8425.1647 -8499.2244 -8499.2244 286.6186 286.6186 23405.267 23405.267 -1648.6472 -1648.6472 Loop time of 149.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.556 hours/ns, 6.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.1 | 149.1 | 149.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092134 | 0.092134 | 0.092134 | 0.0 | 0.06 Output | 0.00025253 | 0.00025253 | 0.00025253 | 0.0 | 0.00 Modify | 0.34781 | 0.34781 | 0.34781 | 0.0 | 0.23 Other | | 0.05843 | | | 0.04 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: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640532538293, Press = -1.32347325296739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 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 83000 -8425.1647 -8425.1647 -8499.2244 -8499.2244 286.6186 286.6186 23405.267 23405.267 -1648.6472 -1648.6472 84000 -8425.393 -8425.393 -8501.4977 -8501.4977 294.53311 294.53311 23406.38 23406.38 -2027.7099 -2027.7099 Loop time of 149.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.478 hours/ns, 6.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.82 | 148.82 | 148.82 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091986 | 0.091986 | 0.091986 | 0.0 | 0.06 Output | 0.0001451 | 0.0001451 | 0.0001451 | 0.0 | 0.00 Modify | 0.34672 | 0.34672 | 0.34672 | 0.0 | 0.23 Other | | 0.05817 | | | 0.04 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: 128246.0 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671552623536, Press = -0.938620436815806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 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 84000 -8425.393 -8425.393 -8501.4977 -8501.4977 294.53311 294.53311 23406.38 23406.38 -2027.7099 -2027.7099 85000 -8424.8517 -8424.8517 -8502.4407 -8502.4407 300.27747 300.27747 23399.396 23399.396 -1659.3826 -1659.3826 Loop time of 150.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.673 hours/ns, 6.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.52 | 149.52 | 149.52 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092921 | 0.092921 | 0.092921 | 0.0 | 0.06 Output | 0.00014611 | 0.00014611 | 0.00014611 | 0.0 | 0.00 Modify | 0.34947 | 0.34947 | 0.34947 | 0.0 | 0.23 Other | | 0.05814 | | | 0.04 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: 128246.0 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680878032909, Press = -0.557929278201732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 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 85000 -8424.8517 -8424.8517 -8502.4407 -8502.4407 300.27747 300.27747 23399.396 23399.396 -1659.3826 -1659.3826 86000 -8424.8133 -8424.8133 -8501.4286 -8501.4286 296.50911 296.50911 23394.691 23394.691 -1174.0817 -1174.0817 Loop time of 149.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.412 hours/ns, 6.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.59 | 148.59 | 148.59 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092495 | 0.092495 | 0.092495 | 0.0 | 0.06 Output | 0.00025928 | 0.00025928 | 0.00025928 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.23 Other | | 0.05845 | | | 0.04 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: 128226.0 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7118856502, Press = -0.583755971086901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 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 86000 -8424.8133 -8424.8133 -8501.4286 -8501.4286 296.50911 296.50911 23394.691 23394.691 -1174.0817 -1174.0817 87000 -8424.3391 -8424.3391 -8499.1283 -8499.1283 289.44175 289.44175 23401.314 23401.314 -1455.0457 -1455.0457 Loop time of 149.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.572 hours/ns, 6.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.16 | 149.16 | 149.16 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092821 | 0.092821 | 0.092821 | 0.0 | 0.06 Output | 0.00015182 | 0.00015182 | 0.00015182 | 0.0 | 0.00 Modify | 0.34807 | 0.34807 | 0.34807 | 0.0 | 0.23 Other | | 0.05752 | | | 0.04 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: 128242.0 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.717307806866, Press = -0.403872843614705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 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 87000 -8424.3391 -8424.3391 -8499.1283 -8499.1283 289.44175 289.44175 23401.314 23401.314 -1455.0457 -1455.0457 88000 -8423.6368 -8423.6368 -8502.1804 -8502.1804 303.97215 303.97215 23421.133 23421.133 -2901.365 -2901.365 Loop time of 149.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.410 hours/ns, 6.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.58 | 148.58 | 148.58 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092647 | 0.092647 | 0.092647 | 0.0 | 0.06 Output | 0.00014431 | 0.00014431 | 0.00014431 | 0.0 | 0.00 Modify | 0.34647 | 0.34647 | 0.34647 | 0.0 | 0.23 Other | | 0.05833 | | | 0.04 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: 128278.0 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764697155405, Press = 0.0245256448201855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 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 88000 -8423.6368 -8423.6368 -8502.1804 -8502.1804 303.97215 303.97215 23421.133 23421.133 -2901.365 -2901.365 89000 -8427.1938 -8427.1938 -8501.2789 -8501.2789 286.71712 286.71712 23407.346 23407.346 -2097.7903 -2097.7903 Loop time of 148.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.372 hours/ns, 6.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.44 | 148.44 | 148.44 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091944 | 0.091944 | 0.091944 | 0.0 | 0.06 Output | 0.00018816 | 0.00018816 | 0.00018816 | 0.0 | 0.00 Modify | 0.34574 | 0.34574 | 0.34574 | 0.0 | 0.23 Other | | 0.05926 | | | 0.04 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: 128232.0 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774629914216, Press = 0.535470239051692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 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 89000 -8427.1938 -8427.1938 -8501.2789 -8501.2789 286.71712 286.71712 23407.346 23407.346 -2097.7903 -2097.7903 90000 -8421.7915 -8421.7915 -8500.302 -8500.302 303.84377 303.84377 23393.562 23393.562 -902.57913 -902.57913 Loop time of 149.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.486 hours/ns, 6.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.85 | 148.85 | 148.85 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092343 | 0.092343 | 0.092343 | 0.0 | 0.06 Output | 0.00014431 | 0.00014431 | 0.00014431 | 0.0 | 0.00 Modify | 0.34532 | 0.34532 | 0.34532 | 0.0 | 0.23 Other | | 0.05849 | | | 0.04 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: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813499280765, Press = 0.147140688347479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 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 90000 -8421.7915 -8421.7915 -8500.302 -8500.302 303.84377 303.84377 23393.562 23393.562 -902.57913 -902.57913 91000 -8425.9676 -8425.9676 -8501.608 -8501.608 292.73584 292.73584 23376.172 23376.172 84.921108 84.921108 Loop time of 149.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.498 hours/ns, 6.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.9 | 148.9 | 148.9 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092426 | 0.092426 | 0.092426 | 0.0 | 0.06 Output | 0.0001429 | 0.0001429 | 0.0001429 | 0.0 | 0.00 Modify | 0.34613 | 0.34613 | 0.34613 | 0.0 | 0.23 Other | | 0.05825 | | | 0.04 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: 128326.0 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838655653809, Press = -0.0343006649629954 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 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 91000 -8425.9676 -8425.9676 -8501.608 -8501.608 292.73584 292.73584 23376.172 23376.172 84.921108 84.921108 92000 -8426.1133 -8426.1133 -8502.0499 -8502.0499 293.88267 293.88267 23362.346 23362.346 1114.0328 1114.0328 Loop time of 149.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.420 hours/ns, 6.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.62 | 148.62 | 148.62 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092637 | 0.092637 | 0.092637 | 0.0 | 0.06 Output | 0.00015428 | 0.00015428 | 0.00015428 | 0.0 | 0.00 Modify | 0.34542 | 0.34542 | 0.34542 | 0.0 | 0.23 Other | | 0.05833 | | | 0.04 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: 128308.0 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86846510233, Press = -0.0665028656274954 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 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 92000 -8426.1133 -8426.1133 -8502.0499 -8502.0499 293.88267 293.88267 23362.346 23362.346 1114.0328 1114.0328 93000 -8424.9308 -8424.9308 -8501.3935 -8501.3935 295.91852 295.91852 23352.396 23352.396 1788.0316 1788.0316 Loop time of 149.596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.555 hours/ns, 6.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.1 | 149.1 | 149.1 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092809 | 0.092809 | 0.092809 | 0.0 | 0.06 Output | 0.0001515 | 0.0001515 | 0.0001515 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.23 Other | | 0.05758 | | | 0.04 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: 128282.0 ave 128282 max 128282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128282 Ave neighs/atom = 64.141000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849181763053, Press = -0.19168614481995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 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 93000 -8424.9308 -8424.9308 -8501.3935 -8501.3935 295.91852 295.91852 23352.396 23352.396 1788.0316 1788.0316 94000 -8430.1579 -8430.1579 -8503.4461 -8503.4461 283.63262 283.63262 23336.865 23336.865 2444.6978 2444.6978 Loop time of 149.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.528 hours/ns, 6.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149 | 149 | 149 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092423 | 0.092423 | 0.092423 | 0.0 | 0.06 Output | 0.00014499 | 0.00014499 | 0.00014499 | 0.0 | 0.00 Modify | 0.34593 | 0.34593 | 0.34593 | 0.0 | 0.23 Other | | 0.05882 | | | 0.04 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: 128308.0 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839085785908, Press = -0.393841753490865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 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 94000 -8430.1579 -8430.1579 -8503.4461 -8503.4461 283.63262 283.63262 23336.865 23336.865 2444.6978 2444.6978 95000 -8425.09 -8425.09 -8500.7566 -8500.7566 292.83772 292.83772 23336.071 23336.071 3003.1433 3003.1433 Loop time of 149.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.470 hours/ns, 6.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.8 | 148.8 | 148.8 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092589 | 0.092589 | 0.092589 | 0.0 | 0.06 Output | 0.00014437 | 0.00014437 | 0.00014437 | 0.0 | 0.00 Modify | 0.34535 | 0.34535 | 0.34535 | 0.0 | 0.23 Other | | 0.05848 | | | 0.04 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: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811423322978, Press = -0.514123922502528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 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 95000 -8425.09 -8425.09 -8500.7566 -8500.7566 292.83772 292.83772 23336.071 23336.071 3003.1433 3003.1433 96000 -8426.9149 -8426.9149 -8502.3961 -8502.3961 292.11993 292.11993 23336.695 23336.695 2667.2728 2667.2728 Loop time of 151.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.109 hours/ns, 6.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.09 | 151.09 | 151.09 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093587 | 0.093587 | 0.093587 | 0.0 | 0.06 Output | 0.00015272 | 0.00015272 | 0.00015272 | 0.0 | 0.00 Modify | 0.35162 | 0.35162 | 0.35162 | 0.0 | 0.23 Other | | 0.05937 | | | 0.04 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: 128366.0 ave 128366 max 128366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128366 Ave neighs/atom = 64.183000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823790529313, Press = -0.920490178437149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 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 96000 -8426.9149 -8426.9149 -8502.3961 -8502.3961 292.11993 292.11993 23336.695 23336.695 2667.2728 2667.2728 97000 -8423.5028 -8423.5028 -8499.0245 -8499.0245 292.27683 292.27683 23367.024 23367.024 1106.3308 1106.3308 Loop time of 149.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.481 hours/ns, 6.697 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 | 148.83 | 148.83 | 148.83 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092382 | 0.092382 | 0.092382 | 0.0 | 0.06 Output | 0.00014674 | 0.00014674 | 0.00014674 | 0.0 | 0.00 Modify | 0.34511 | 0.34511 | 0.34511 | 0.0 | 0.23 Other | | 0.05885 | | | 0.04 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: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813367707112, Press = -0.688794797776799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 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 97000 -8423.5028 -8423.5028 -8499.0245 -8499.0245 292.27683 292.27683 23367.024 23367.024 1106.3308 1106.3308 98000 -8426.65 -8426.65 -8503.622 -8503.622 297.88947 297.88947 23371.066 23371.066 250.19973 250.19973 Loop time of 149.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.505 hours/ns, 6.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.92 | 148.92 | 148.92 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093229 | 0.093229 | 0.093229 | 0.0 | 0.06 Output | 0.00014716 | 0.00014716 | 0.00014716 | 0.0 | 0.00 Modify | 0.3465 | 0.3465 | 0.3465 | 0.0 | 0.23 Other | | 0.05865 | | | 0.04 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: 128292.0 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84361056738, Press = -0.790834887715438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 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 98000 -8426.65 -8426.65 -8503.622 -8503.622 297.88947 297.88947 23371.066 23371.066 250.19973 250.19973 99000 -8425.3734 -8425.3734 -8499.8207 -8499.8207 288.11878 288.11878 23376.485 23376.485 271.55166 271.55166 Loop time of 149.214 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.448 hours/ns, 6.702 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 | 148.72 | 148.72 | 148.72 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09272 | 0.09272 | 0.09272 | 0.0 | 0.06 Output | 0.00015392 | 0.00015392 | 0.00015392 | 0.0 | 0.00 Modify | 0.3459 | 0.3459 | 0.3459 | 0.0 | 0.23 Other | | 0.05904 | | | 0.04 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: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860945480941, Press = -0.667510434783123 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 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 99000 -8425.3734 -8425.3734 -8499.8207 -8499.8207 288.11878 288.11878 23376.485 23376.485 271.55166 271.55166 100000 -8424.2913 -8424.2913 -8499.9436 -8499.9436 292.78231 292.78231 23389.059 23389.059 -587.1622 -587.1622 Loop time of 149.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.566 hours/ns, 6.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.14 | 149.14 | 149.14 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092604 | 0.092604 | 0.092604 | 0.0 | 0.06 Output | 0.00025905 | 0.00025905 | 0.00025905 | 0.0 | 0.00 Modify | 0.34619 | 0.34619 | 0.34619 | 0.0 | 0.23 Other | | 0.05861 | | | 0.04 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: 128316.0 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876191707061, Press = -0.71799517878992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 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 100000 -8424.2913 -8424.2913 -8499.9436 -8499.9436 292.78231 292.78231 23389.059 23389.059 -587.1622 -587.1622 101000 -8426.4617 -8426.4617 -8501.2189 -8501.2189 289.31818 289.31818 23406.966 23406.966 -2035.5405 -2035.5405 Loop time of 149.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.559 hours/ns, 6.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.12 | 149.12 | 149.12 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092373 | 0.092373 | 0.092373 | 0.0 | 0.06 Output | 0.00019343 | 0.00019343 | 0.00019343 | 0.0 | 0.00 Modify | 0.34527 | 0.34527 | 0.34527 | 0.0 | 0.23 Other | | 0.05909 | | | 0.04 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: 128294.0 ave 128294 max 128294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128294 Ave neighs/atom = 64.147000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868891180367, Press = -0.925240369966065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 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 101000 -8426.4617 -8426.4617 -8501.2189 -8501.2189 289.31818 289.31818 23406.966 23406.966 -2035.5405 -2035.5405 102000 -8422.322 -8422.322 -8500.1679 -8500.1679 301.27192 301.27192 23425.335 23425.335 -3042.498 -3042.498 Loop time of 149.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.423 hours/ns, 6.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.63 | 148.63 | 148.63 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092818 | 0.092818 | 0.092818 | 0.0 | 0.06 Output | 0.00015335 | 0.00015335 | 0.00015335 | 0.0 | 0.00 Modify | 0.34619 | 0.34619 | 0.34619 | 0.0 | 0.23 Other | | 0.05896 | | | 0.04 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: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895372225795, Press = -0.874613096123947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 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 102000 -8422.322 -8422.322 -8500.1679 -8500.1679 301.27192 301.27192 23425.335 23425.335 -3042.498 -3042.498 103000 -8427.9012 -8427.9012 -8501.7423 -8501.7423 285.77255 285.77255 23410.989 23410.989 -2409.2164 -2409.2164 Loop time of 149.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.454 hours/ns, 6.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.73 | 148.73 | 148.73 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092566 | 0.092566 | 0.092566 | 0.0 | 0.06 Output | 0.00014604 | 0.00014604 | 0.00014604 | 0.0 | 0.00 Modify | 0.34723 | 0.34723 | 0.34723 | 0.0 | 0.23 Other | | 0.0587 | | | 0.04 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: 128238.0 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903968823509, Press = -0.529859591166613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 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 103000 -8427.9012 -8427.9012 -8501.7423 -8501.7423 285.77255 285.77255 23410.989 23410.989 -2409.2164 -2409.2164 104000 -8423.3318 -8423.3318 -8498.3223 -8498.3223 290.22108 290.22108 23399.968 23399.968 -1131.1853 -1131.1853 Loop time of 151.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.956 hours/ns, 6.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.54 | 150.54 | 150.54 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0938 | 0.0938 | 0.0938 | 0.0 | 0.06 Output | 0.00015305 | 0.00015305 | 0.00015305 | 0.0 | 0.00 Modify | 0.3499 | 0.3499 | 0.3499 | 0.0 | 0.23 Other | | 0.05816 | | | 0.04 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: 128224.0 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903939954785, Press = -0.309541997144311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 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 104000 -8423.3318 -8423.3318 -8498.3223 -8498.3223 290.22108 290.22108 23399.968 23399.968 -1131.1853 -1131.1853 105000 -8427.1534 -8427.1534 -8501.9265 -8501.9265 289.37951 289.37951 23385.015 23385.015 -649.96897 -649.96897 Loop time of 150.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.804 hours/ns, 6.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.99 | 149.99 | 149.99 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092789 | 0.092789 | 0.092789 | 0.0 | 0.06 Output | 0.00014436 | 0.00014436 | 0.00014436 | 0.0 | 0.00 Modify | 0.34981 | 0.34981 | 0.34981 | 0.0 | 0.23 Other | | 0.05812 | | | 0.04 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: 128284.0 ave 128284 max 128284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128284 Ave neighs/atom = 64.142000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921142661144, Press = -0.337285517050374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 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 105000 -8427.1534 -8427.1534 -8501.9265 -8501.9265 289.37951 289.37951 23385.015 23385.015 -649.96897 -649.96897 106000 -8423.326 -8423.326 -8500.2955 -8500.2955 297.87993 297.87993 23387.406 23387.406 -526.08721 -526.08721 Loop time of 149.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.639 hours/ns, 6.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.4 | 149.4 | 149.4 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093454 | 0.093454 | 0.093454 | 0.0 | 0.06 Output | 0.000154 | 0.000154 | 0.000154 | 0.0 | 0.00 Modify | 0.34592 | 0.34592 | 0.34592 | 0.0 | 0.23 Other | | 0.05851 | | | 0.04 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: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945698496157, Press = -0.224251006763526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 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 106000 -8423.326 -8423.326 -8500.2955 -8500.2955 297.87993 297.87993 23387.406 23387.406 -526.08721 -526.08721 107000 -8427.6584 -8427.6584 -8501.4379 -8501.4379 285.53445 285.53445 23375.202 23375.202 -6.3138709 -6.3138709 Loop time of 149.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.502 hours/ns, 6.693 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 | 148.91 | 148.91 | 148.91 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092364 | 0.092364 | 0.092364 | 0.0 | 0.06 Output | 0.00014475 | 0.00014475 | 0.00014475 | 0.0 | 0.00 Modify | 0.34835 | 0.34835 | 0.34835 | 0.0 | 0.23 Other | | 0.05846 | | | 0.04 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: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 23377.4526407948 LAMMPS calculation completed