LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 29301.5019875139 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12896.111 -12896.111 -12977.026 -12977.026 313.15 313.15 29301.502 29301.502 2949.6138 2949.6138 1000 -12880.347 -12880.347 -12962.16 -12962.16 316.62171 316.62171 29494.912 29494.912 -2536.396 -2536.396 Loop time of 538.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.525 hours/ns, 1.858 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 | 538.06 | 538.06 | 538.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036341 | 0.036341 | 0.036341 | 0.0 | 0.01 Output | 0.00034914 | 0.00034914 | 0.00034914 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.03 Other | | 0.02544 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12880.347 -12880.347 -12962.16 -12962.16 316.62171 316.62171 29494.912 29494.912 -2536.396 -2536.396 2000 -12876.649 -12876.649 -12958.661 -12958.661 317.39416 317.39416 29434.496 29434.496 1485.6522 1485.6522 Loop time of 564.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 156.854 hours/ns, 1.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.45 | 564.45 | 564.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 0.01 Output | 0.00011663 | 0.00011663 | 0.00011663 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 0.03 Other | | 0.02535 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152704.0 ave 152704 max 152704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152704 Ave neighs/atom = 76.352000 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12876.649 -12876.649 -12958.661 -12958.661 317.39416 317.39416 29434.496 29434.496 1485.6522 1485.6522 3000 -12875.74 -12875.74 -12957.563 -12957.563 316.66203 316.66203 29490.433 29490.433 -753.72781 -753.72781 Loop time of 581.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 161.562 hours/ns, 1.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.4 | 581.4 | 581.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 0.01 Output | 0.00012999 | 0.00012999 | 0.00012999 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 0.03 Other | | 0.0252 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152194.0 ave 152194 max 152194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152194 Ave neighs/atom = 76.097000 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12875.74 -12875.74 -12957.563 -12957.563 316.66203 316.66203 29490.433 29490.433 -753.72781 -753.72781 4000 -12876.425 -12876.425 -12956.266 -12956.266 308.99408 308.99408 29455.267 29455.267 1223.7826 1223.7826 Loop time of 571.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 158.657 hours/ns, 1.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.94 | 570.94 | 570.94 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035462 | 0.035462 | 0.035462 | 0.0 | 0.01 Output | 0.00010969 | 0.00010969 | 0.00010969 | 0.0 | 0.00 Modify | 0.16277 | 0.16277 | 0.16277 | 0.0 | 0.03 Other | | 0.02439 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152374.0 ave 152374 max 152374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152374 Ave neighs/atom = 76.187000 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12876.425 -12876.425 -12956.266 -12956.266 308.99408 308.99408 29455.267 29455.267 1223.7826 1223.7826 5000 -12875.859 -12875.859 -12956.704 -12956.704 312.88047 312.88047 29504.92 29504.92 -1772.4801 -1772.4801 Loop time of 563.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 156.557 hours/ns, 1.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 563.39 | 563.39 | 563.39 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 0.01 Output | 8.4945e-05 | 8.4945e-05 | 8.4945e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.03 Other | | 0.02357 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152454.0 ave 152454 max 152454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152454 Ave neighs/atom = 76.227000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.834451963394, Press = 1313.66966949968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12875.859 -12875.859 -12956.704 -12956.704 312.88047 312.88047 29504.92 29504.92 -1772.4801 -1772.4801 6000 -12878.783 -12878.783 -12960.018 -12960.018 314.38636 314.38636 29471.741 29471.741 -180.44511 -180.44511 Loop time of 577.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 160.355 hours/ns, 1.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.04 | 577.04 | 577.04 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 0.01 Output | 8.3471e-05 | 8.3471e-05 | 8.3471e-05 | 0.0 | 0.00 Modify | 0.17216 | 0.17216 | 0.17216 | 0.0 | 0.03 Other | | 0.02488 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152080.0 ave 152080 max 152080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152080 Ave neighs/atom = 76.040000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.409850939756, Press = -16.0699122795125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12878.783 -12878.783 -12960.018 -12960.018 314.38636 314.38636 29471.741 29471.741 -180.44511 -180.44511 7000 -12877.771 -12877.771 -12957.682 -12957.682 309.26462 309.26462 29485.926 29485.926 -554.24622 -554.24622 Loop time of 576.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 160.211 hours/ns, 1.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.53 | 576.53 | 576.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 0.01 Output | 8.9114e-05 | 8.9114e-05 | 8.9114e-05 | 0.0 | 0.00 Modify | 0.17248 | 0.17248 | 0.17248 | 0.0 | 0.03 Other | | 0.02476 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152150.0 ave 152150 max 152150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152150 Ave neighs/atom = 76.075000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.185946283839, Press = 48.4323933100751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12877.771 -12877.771 -12957.682 -12957.682 309.26462 309.26462 29485.926 29485.926 -554.24622 -554.24622 8000 -12873.514 -12873.514 -12955.421 -12955.421 316.98995 316.98995 29478.656 29478.656 17.773739 17.773739 Loop time of 578.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 160.730 hours/ns, 1.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.4 | 578.4 | 578.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035597 | 0.035597 | 0.035597 | 0.0 | 0.01 Output | 8.5847e-05 | 8.5847e-05 | 8.5847e-05 | 0.0 | 0.00 Modify | 0.17178 | 0.17178 | 0.17178 | 0.0 | 0.03 Other | | 0.02464 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152288.0 ave 152288 max 152288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152288 Ave neighs/atom = 76.144000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474086349446, Press = 6.60312616167052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12873.514 -12873.514 -12955.421 -12955.421 316.98995 316.98995 29478.656 29478.656 17.773739 17.773739 9000 -12878.564 -12878.564 -12960.127 -12960.127 315.65572 315.65572 29471.954 29471.954 247.02042 247.02042 Loop time of 572.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 158.934 hours/ns, 1.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 571.93 | 571.93 | 571.93 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.01 Output | 7.9908e-05 | 7.9908e-05 | 7.9908e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.03 Other | | 0.0246 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152102.0 ave 152102 max 152102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152102 Ave neighs/atom = 76.051000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.660583707102, Press = 26.1353662039638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12878.564 -12878.564 -12960.127 -12960.127 315.65572 315.65572 29471.954 29471.954 247.02042 247.02042 10000 -12874.022 -12874.022 -12956.121 -12956.121 317.72986 317.72986 29514.267 29514.267 -2546.8324 -2546.8324 Loop time of 563.448 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 156.513 hours/ns, 1.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 563.22 | 563.22 | 563.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035023 | 0.035023 | 0.035023 | 0.0 | 0.01 Output | 8.6155e-05 | 8.6155e-05 | 8.6155e-05 | 0.0 | 0.00 Modify | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.03 Other | | 0.02408 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152154.0 ave 152154 max 152154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152154 Ave neighs/atom = 76.077000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.991159480955, Press = -10.681608351027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12874.022 -12874.022 -12956.121 -12956.121 317.72986 317.72986 29514.267 29514.267 -2546.8324 -2546.8324 11000 -12879.103 -12879.103 -12961.347 -12961.347 318.2933 318.2933 29446.465 29446.465 1922.3767 1922.3767 Loop time of 575.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 159.737 hours/ns, 1.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.82 | 574.82 | 574.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035653 | 0.035653 | 0.035653 | 0.0 | 0.01 Output | 8.443e-05 | 8.443e-05 | 8.443e-05 | 0.0 | 0.00 Modify | 0.17162 | 0.17162 | 0.17162 | 0.0 | 0.03 Other | | 0.0247 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151730.0 ave 151730 max 151730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151730 Ave neighs/atom = 75.865000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.991056969317, Press = 15.8557870027536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12879.103 -12879.103 -12961.347 -12961.347 318.2933 318.2933 29446.465 29446.465 1922.3767 1922.3767 12000 -12876.724 -12876.724 -12958.867 -12958.867 317.90339 317.90339 29499.108 29499.108 -1729.0453 -1729.0453 Loop time of 567.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.152 ns/day, 157.611 hours/ns, 1.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 567.17 | 567.17 | 567.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035129 | 0.035129 | 0.035129 | 0.0 | 0.01 Output | 0.00010701 | 0.00010701 | 0.00010701 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.03 Other | | 0.02445 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152532.0 ave 152532 max 152532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152532 Ave neighs/atom = 76.266000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.639431321693, Press = 5.12614141604569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12876.724 -12876.724 -12958.867 -12958.867 317.90339 317.90339 29499.108 29499.108 -1729.0453 -1729.0453 13000 -12877.605 -12877.605 -12958.806 -12958.806 314.25892 314.25892 29450.631 29450.631 1864.3569 1864.3569 Loop time of 562.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 156.269 hours/ns, 1.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 562.34 | 562.34 | 562.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035145 | 0.035145 | 0.035145 | 0.0 | 0.01 Output | 8.6253e-05 | 8.6253e-05 | 8.6253e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 0.03 Other | | 0.02408 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151776.0 ave 151776 max 151776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151776 Ave neighs/atom = 75.888000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404578963752, Press = 7.41796201192985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12877.605 -12877.605 -12958.806 -12958.806 314.25892 314.25892 29450.631 29450.631 1864.3569 1864.3569 14000 -12873.78 -12873.78 -12954.9 -12954.9 313.94564 313.94564 29503.805 29503.805 -1559.5923 -1559.5923 Loop time of 575.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 159.769 hours/ns, 1.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.93 | 574.93 | 574.93 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035761 | 0.035761 | 0.035761 | 0.0 | 0.01 Output | 9.1138e-05 | 9.1138e-05 | 9.1138e-05 | 0.0 | 0.00 Modify | 0.1726 | 0.1726 | 0.1726 | 0.0 | 0.03 Other | | 0.02505 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152402.0 ave 152402 max 152402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152402 Ave neighs/atom = 76.201000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277331504482, Press = 8.13558590102496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12873.78 -12873.78 -12954.9 -12954.9 313.94564 313.94564 29503.805 29503.805 -1559.5923 -1559.5923 15000 -12876.904 -12876.904 -12958.17 -12958.17 314.51057 314.51057 29433.513 29433.513 3200.1211 3200.1211 Loop time of 544.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.129 hours/ns, 1.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.85 | 543.85 | 543.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 0.01 Output | 7.9241e-05 | 7.9241e-05 | 7.9241e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.03 Other | | 0.02281 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152164.0 ave 152164 max 152164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152164 Ave neighs/atom = 76.082000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.333645366445, Press = -0.368211903398585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12876.904 -12876.904 -12958.17 -12958.17 314.51057 314.51057 29433.513 29433.513 3200.1211 3200.1211 16000 -12879.089 -12879.089 -12959.166 -12959.166 309.90646 309.90646 29489.086 29489.086 -1167.0451 -1167.0451 Loop time of 568.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.152 ns/day, 157.957 hours/ns, 1.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.41 | 568.41 | 568.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03518 | 0.03518 | 0.03518 | 0.0 | 0.01 Output | 8.0867e-05 | 8.0867e-05 | 8.0867e-05 | 0.0 | 0.00 Modify | 0.16932 | 0.16932 | 0.16932 | 0.0 | 0.03 Other | | 0.0245 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152660.0 ave 152660 max 152660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152660 Ave neighs/atom = 76.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366838994569, Press = 11.9992465865316 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12879.089 -12879.089 -12959.166 -12959.166 309.90646 309.90646 29489.086 29489.086 -1167.0451 -1167.0451 17000 -12874.126 -12874.126 -12956.628 -12956.628 319.29105 319.29105 29472.955 29472.955 762.40193 762.40193 Loop time of 575.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 159.744 hours/ns, 1.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.85 | 574.85 | 574.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035572 | 0.035572 | 0.035572 | 0.0 | 0.01 Output | 8.7124e-05 | 8.7124e-05 | 8.7124e-05 | 0.0 | 0.00 Modify | 0.17204 | 0.17204 | 0.17204 | 0.0 | 0.03 Other | | 0.02462 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152006.0 ave 152006 max 152006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152006 Ave neighs/atom = 76.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505275020125, Press = 1.29589185600089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12874.126 -12874.126 -12956.628 -12956.628 319.29105 319.29105 29472.955 29472.955 762.40193 762.40193 18000 -12877.22 -12877.22 -12958.116 -12958.116 313.07737 313.07737 29474.175 29474.175 38.364164 38.364164 Loop time of 569.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.152 ns/day, 158.107 hours/ns, 1.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.96 | 568.96 | 568.96 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035278 | 0.035278 | 0.035278 | 0.0 | 0.01 Output | 8.0541e-05 | 8.0541e-05 | 8.0541e-05 | 0.0 | 0.00 Modify | 0.17068 | 0.17068 | 0.17068 | 0.0 | 0.03 Other | | 0.02464 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152216.0 ave 152216 max 152216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152216 Ave neighs/atom = 76.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.578597859891, Press = 8.58814500834708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12877.22 -12877.22 -12958.116 -12958.116 313.07737 313.07737 29474.175 29474.175 38.364164 38.364164 19000 -12880.112 -12880.112 -12958.589 -12958.589 303.713 303.713 29495.823 29495.823 -1355.7188 -1355.7188 Loop time of 547.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.175 hours/ns, 1.825 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 | 547.61 | 547.61 | 547.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034494 | 0.034494 | 0.034494 | 0.0 | 0.01 Output | 8.1744e-05 | 8.1744e-05 | 8.1744e-05 | 0.0 | 0.00 Modify | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.03 Other | | 0.02416 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152118.0 ave 152118 max 152118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152118 Ave neighs/atom = 76.059000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564844453955, Press = 0.30836950635265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12880.112 -12880.112 -12958.589 -12958.589 303.713 303.713 29495.823 29495.823 -1355.7188 -1355.7188 20000 -12876.524 -12876.524 -12956.483 -12956.483 309.44976 309.44976 29464.06 29464.06 1010.828 1010.828 Loop time of 550.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 153.046 hours/ns, 1.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 550.74 | 550.74 | 550.74 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034735 | 0.034735 | 0.034735 | 0.0 | 0.01 Output | 0.00022377 | 0.00022377 | 0.00022377 | 0.0 | 0.00 Modify | 0.16514 | 0.16514 | 0.16514 | 0.0 | 0.03 Other | | 0.02386 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152010.0 ave 152010 max 152010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152010 Ave neighs/atom = 76.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52327923563, Press = 5.83744203342552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12876.524 -12876.524 -12956.483 -12956.483 309.44976 309.44976 29464.06 29464.06 1010.828 1010.828 21000 -12872.792 -12872.792 -12954.787 -12954.787 317.33067 317.33067 29488.377 29488.377 -294.17809 -294.17809 Loop time of 558.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 155.155 hours/ns, 1.790 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 | 558.33 | 558.33 | 558.33 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.01 Output | 0.00020265 | 0.00020265 | 0.00020265 | 0.0 | 0.00 Modify | 0.16827 | 0.16827 | 0.16827 | 0.0 | 0.03 Other | | 0.02462 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152306.0 ave 152306 max 152306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152306 Ave neighs/atom = 76.153000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508785378738, Press = 3.36283243292399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12872.792 -12872.792 -12954.787 -12954.787 317.33067 317.33067 29488.377 29488.377 -294.17809 -294.17809 22000 -12877.738 -12877.738 -12958.886 -12958.886 314.05312 314.05312 29461.144 29461.144 1112.879 1112.879 Loop time of 565.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 157.080 hours/ns, 1.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 565.26 | 565.26 | 565.26 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 0.01 Output | 8.7017e-05 | 8.7017e-05 | 8.7017e-05 | 0.0 | 0.00 Modify | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.03 Other | | 0.0248 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152146.0 ave 152146 max 152146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152146 Ave neighs/atom = 76.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.610137861874, Press = 4.0743439409156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12877.738 -12877.738 -12958.886 -12958.886 314.05312 314.05312 29461.144 29461.144 1112.879 1112.879 23000 -12879.623 -12879.623 -12959.521 -12959.521 309.21318 309.21318 29500 29500 -2111.9727 -2111.9727 Loop time of 527.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.627 hours/ns, 1.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.65 | 527.65 | 527.65 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033363 | 0.033363 | 0.033363 | 0.0 | 0.01 Output | 9.3823e-05 | 9.3823e-05 | 9.3823e-05 | 0.0 | 0.00 Modify | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.03 Other | | 0.0221 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152276.0 ave 152276 max 152276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152276 Ave neighs/atom = 76.138000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.66378887326, Press = 2.04457241480095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12879.623 -12879.623 -12959.521 -12959.521 309.21318 309.21318 29500 29500 -2111.9727 -2111.9727 24000 -12875.187 -12875.187 -12956.219 -12956.219 313.60386 313.60386 29411.079 29411.079 5204.531 5204.531 Loop time of 526.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.354 hours/ns, 1.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.67 | 526.67 | 526.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033171 | 0.033171 | 0.033171 | 0.0 | 0.01 Output | 0.00011663 | 0.00011663 | 0.00011663 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.03 Other | | 0.02157 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151854.0 ave 151854 max 151854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151854 Ave neighs/atom = 75.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.577003858957, Press = 4.55228232045609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12875.187 -12875.187 -12956.219 -12956.219 313.60386 313.60386 29411.079 29411.079 5204.531 5204.531 25000 -12876.103 -12876.103 -12956.552 -12956.552 311.34758 311.34758 29516.903 29516.903 -2966.4463 -2966.4463 Loop time of 513.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.726 hours/ns, 1.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.62 | 513.62 | 513.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03251 | 0.03251 | 0.03251 | 0.0 | 0.01 Output | 7.7689e-05 | 7.7689e-05 | 7.7689e-05 | 0.0 | 0.00 Modify | 0.14569 | 0.14569 | 0.14569 | 0.0 | 0.03 Other | | 0.02025 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152856.0 ave 152856 max 152856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152856 Ave neighs/atom = 76.428000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460120517856, Press = 3.3264082447157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12876.103 -12876.103 -12956.552 -12956.552 311.34758 311.34758 29516.903 29516.903 -2966.4463 -2966.4463 26000 -12877.089 -12877.089 -12957.611 -12957.611 311.62476 311.62476 29468.351 29468.351 694.9948 694.9948 Loop time of 513.256 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.571 hours/ns, 1.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.06 | 513.06 | 513.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032562 | 0.032562 | 0.032562 | 0.0 | 0.01 Output | 8.6448e-05 | 8.6448e-05 | 8.6448e-05 | 0.0 | 0.00 Modify | 0.14615 | 0.14615 | 0.14615 | 0.0 | 0.03 Other | | 0.02029 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151806.0 ave 151806 max 151806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151806 Ave neighs/atom = 75.903000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385180598786, Press = 2.66808592734665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12877.089 -12877.089 -12957.611 -12957.611 311.62476 311.62476 29468.351 29468.351 694.9948 694.9948 27000 -12876.807 -12876.807 -12959.486 -12959.486 319.97415 319.97415 29492.047 29492.047 -1207.626 -1207.626 Loop time of 506.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.724 hours/ns, 1.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.41 | 506.41 | 506.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032113 | 0.032113 | 0.032113 | 0.0 | 0.01 Output | 7.8511e-05 | 7.8511e-05 | 7.8511e-05 | 0.0 | 0.00 Modify | 0.14241 | 0.14241 | 0.14241 | 0.0 | 0.03 Other | | 0.0197 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152372.0 ave 152372 max 152372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152372 Ave neighs/atom = 76.186000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37063873582, Press = 2.14769575517734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12876.807 -12876.807 -12959.486 -12959.486 319.97415 319.97415 29492.047 29492.047 -1207.626 -1207.626 28000 -12877.15 -12877.15 -12960.474 -12960.474 322.47236 322.47236 29444.08 29444.08 2266.389 2266.389 Loop time of 509.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.587 hours/ns, 1.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.52 | 509.52 | 509.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 0.01 Output | 7.9463e-05 | 7.9463e-05 | 7.9463e-05 | 0.0 | 0.00 Modify | 0.14479 | 0.14479 | 0.14479 | 0.0 | 0.03 Other | | 0.02003 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151776.0 ave 151776 max 151776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151776 Ave neighs/atom = 75.888000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396053120893, Press = 3.55677572694605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12877.15 -12877.15 -12960.474 -12960.474 322.47236 322.47236 29444.08 29444.08 2266.389 2266.389 29000 -12876.22 -12876.22 -12957.788 -12957.788 315.67451 315.67451 29521.777 29521.777 -3401.5692 -3401.5692 Loop time of 513.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.636 hours/ns, 1.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.29 | 513.29 | 513.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.01 Output | 8.4948e-05 | 8.4948e-05 | 8.4948e-05 | 0.0 | 0.00 Modify | 0.14535 | 0.14535 | 0.14535 | 0.0 | 0.03 Other | | 0.02019 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152192.0 ave 152192 max 152192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152192 Ave neighs/atom = 76.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334743508698, Press = 2.2972753033573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12876.22 -12876.22 -12957.788 -12957.788 315.67451 315.67451 29521.777 29521.777 -3401.5692 -3401.5692 30000 -12880.115 -12880.115 -12961.833 -12961.833 316.25747 316.25747 29428.883 29428.883 3083.8337 3083.8337 Loop time of 528.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.785 hours/ns, 1.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.22 | 528.22 | 528.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033211 | 0.033211 | 0.033211 | 0.0 | 0.01 Output | 8.4241e-05 | 8.4241e-05 | 8.4241e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.03 Other | | 0.02114 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151706.0 ave 151706 max 151706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151706 Ave neighs/atom = 75.853000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327701738904, Press = 2.01333801970234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12880.115 -12880.115 -12961.833 -12961.833 316.25747 316.25747 29428.883 29428.883 3083.8337 3083.8337 31000 -12874.63 -12874.63 -12957.542 -12957.542 320.87694 320.87694 29496.357 29496.357 -1119.5736 -1119.5736 Loop time of 531.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.771 hours/ns, 1.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.77 | 531.77 | 531.77 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033298 | 0.033298 | 0.033298 | 0.0 | 0.01 Output | 7.8616e-05 | 7.8616e-05 | 7.8616e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.03 Other | | 0.02121 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152366.0 ave 152366 max 152366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152366 Ave neighs/atom = 76.183000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.231125691238, Press = 3.19544443036572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12874.63 -12874.63 -12957.542 -12957.542 320.87694 320.87694 29496.357 29496.357 -1119.5736 -1119.5736 32000 -12880.145 -12880.145 -12960.605 -12960.605 311.38758 311.38758 29468.505 29468.505 125.06737 125.06737 Loop time of 515.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 143.071 hours/ns, 1.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.86 | 514.86 | 514.86 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 0.01 Output | 6.8432e-05 | 6.8432e-05 | 6.8432e-05 | 0.0 | 0.00 Modify | 0.14551 | 0.14551 | 0.14551 | 0.0 | 0.03 Other | | 0.02012 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152008.0 ave 152008 max 152008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152008 Ave neighs/atom = 76.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199830485301, Press = 1.5319987522918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12880.145 -12880.145 -12960.605 -12960.605 311.38758 311.38758 29468.505 29468.505 125.06737 125.06737 33000 -12876.222 -12876.222 -12957.78 -12957.78 315.63813 315.63813 29476.658 29476.658 180.57858 180.57858 Loop time of 516.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.358 hours/ns, 1.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.89 | 515.89 | 515.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032646 | 0.032646 | 0.032646 | 0.0 | 0.01 Output | 7.8868e-05 | 7.8868e-05 | 7.8868e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 0.03 Other | | 0.02019 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151992.0 ave 151992 max 151992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151992 Ave neighs/atom = 75.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120343282315, Press = 2.44737414337521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12876.222 -12876.222 -12957.78 -12957.78 315.63813 315.63813 29476.658 29476.658 180.57858 180.57858 34000 -12879.403 -12879.403 -12960.074 -12960.074 312.20473 312.20473 29464.991 29464.991 681.94778 681.94778 Loop time of 527.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.654 hours/ns, 1.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.75 | 527.75 | 527.75 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033017 | 0.033017 | 0.033017 | 0.0 | 0.01 Output | 7.8315e-05 | 7.8315e-05 | 7.8315e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.03 Other | | 0.02104 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152292.0 ave 152292 max 152292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152292 Ave neighs/atom = 76.146000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033995865746, Press = 2.20670458201345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12879.403 -12879.403 -12960.074 -12960.074 312.20473 312.20473 29464.991 29464.991 681.94778 681.94778 35000 -12878.823 -12878.823 -12960.269 -12960.269 315.20499 315.20499 29489.409 29489.409 -1070.7042 -1070.7042 Loop time of 523.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.401 hours/ns, 1.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.24 | 523.24 | 523.24 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032862 | 0.032862 | 0.032862 | 0.0 | 0.01 Output | 7.3378e-05 | 7.3378e-05 | 7.3378e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.03 Other | | 0.02087 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152116.0 ave 152116 max 152116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152116 Ave neighs/atom = 76.058000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05188115947, Press = 1.96843242137966 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12878.823 -12878.823 -12960.269 -12960.269 315.20499 315.20499 29489.409 29489.409 -1070.7042 -1070.7042 36000 -12876.384 -12876.384 -12956.586 -12956.586 310.39101 310.39101 29458.44 29458.44 1364.2133 1364.2133 Loop time of 531.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.735 hours/ns, 1.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.64 | 531.64 | 531.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033353 | 0.033353 | 0.033353 | 0.0 | 0.01 Output | 7.8506e-05 | 7.8506e-05 | 7.8506e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.03 Other | | 0.02169 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151764.0 ave 151764 max 151764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151764 Ave neighs/atom = 75.882000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974000748053, Press = 1.69672579272834 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12876.384 -12876.384 -12956.586 -12956.586 310.39101 310.39101 29458.44 29458.44 1364.2133 1364.2133 37000 -12875.578 -12875.578 -12956.645 -12956.645 313.73548 313.73548 29528.297 29528.297 -3347.3218 -3347.3218 Loop time of 546.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.760 hours/ns, 1.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.12 | 546.12 | 546.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034279 | 0.034279 | 0.034279 | 0.0 | 0.01 Output | 8.4262e-05 | 8.4262e-05 | 8.4262e-05 | 0.0 | 0.00 Modify | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.03 Other | | 0.02226 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152376.0 ave 152376 max 152376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152376 Ave neighs/atom = 76.188000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.958323709554, Press = 2.19252136512682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12875.578 -12875.578 -12956.645 -12956.645 313.73548 313.73548 29528.297 29528.297 -3347.3218 -3347.3218 38000 -12873.511 -12873.511 -12955.933 -12955.933 318.98243 318.98243 29447.239 29447.239 2252.2105 2252.2105 Loop time of 556.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 154.674 hours/ns, 1.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.61 | 556.61 | 556.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034559 | 0.034559 | 0.034559 | 0.0 | 0.01 Output | 8.5159e-05 | 8.5159e-05 | 8.5159e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.03 Other | | 0.02313 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151760.0 ave 151760 max 151760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151760 Ave neighs/atom = 75.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967886166614, Press = 0.335423350426784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12873.511 -12873.511 -12955.933 -12955.933 318.98243 318.98243 29447.239 29447.239 2252.2105 2252.2105 39000 -12877.211 -12877.211 -12957.677 -12957.677 311.41114 311.41114 29493.806 29493.806 -985.78755 -985.78755 Loop time of 536.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.126 hours/ns, 1.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.64 | 536.64 | 536.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 0.01 Output | 8.3358e-05 | 8.3358e-05 | 8.3358e-05 | 0.0 | 0.00 Modify | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.03 Other | | 0.02178 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152414.0 ave 152414 max 152414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152414 Ave neighs/atom = 76.207000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004192741931, Press = 2.84341073419204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12877.211 -12877.211 -12957.677 -12957.677 311.41114 311.41114 29493.806 29493.806 -985.78755 -985.78755 40000 -12878.47 -12878.47 -12959.347 -12959.347 313.00265 313.00265 29470.31 29470.31 271.36633 271.36633 Loop time of 548.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.363 hours/ns, 1.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.29 | 548.29 | 548.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034128 | 0.034128 | 0.034128 | 0.0 | 0.01 Output | 9.4968e-05 | 9.4968e-05 | 9.4968e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.03 Other | | 0.02274 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152156.0 ave 152156 max 152156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152156 Ave neighs/atom = 76.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012533144061, Press = 1.00941838876696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 ibutes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12899.583 -12899.583 -12968.738 -12968.738 267.63665 267.63665 29512.595 29512.595 -4380.6118 -4380.6118 41000 -12897.81 -12897.81 -12969.007 -12969.007 275.53854 275.53854 29516.626 29516.626 -4665.3882 -4665.3882 Loop time of 544.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.360 hours/ns, 1.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.68 | 544.68 | 544.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034176 | 0.034176 | 0.034176 | 0.0 | 0.01 Output | 0.00016357 | 0.00016357 | 0.00016357 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.03 Other | | 0.02297 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151190.0 ave 151190 max 151190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151190 Ave neighs/atom = 75.595000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.659318819373, Press = -1.11119672527997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12897.81 -12897.81 -12969.007 -12969.007 275.53854 275.53854 29516.626 29516.626 -4665.3882 -4665.3882 42000 -12900.124 -12900.124 -12971.989 -12971.989 278.1283 278.1283 29488.881 29488.881 -2813.2227 -2813.2227 Loop time of 558.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 155.233 hours/ns, 1.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.62 | 558.62 | 558.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034943 | 0.034943 | 0.034943 | 0.0 | 0.01 Output | 0.00010844 | 0.00010844 | 0.00010844 | 0.0 | 0.00 Modify | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.03 Other | | 0.02371 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151260.0 ave 151260 max 151260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151260 Ave neighs/atom = 75.630000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.68043802831, Press = -0.731664102543767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12900.124 -12900.124 -12971.989 -12971.989 278.1283 278.1283 29488.881 29488.881 -2813.2227 -2813.2227 43000 -12895.86 -12895.86 -12966.136 -12966.136 271.97416 271.97416 29476.686 29476.686 -1456.1118 -1456.1118 Loop time of 559.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 155.293 hours/ns, 1.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.83 | 558.83 | 558.83 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034932 | 0.034932 | 0.034932 | 0.0 | 0.01 Output | 8.9764e-05 | 8.9764e-05 | 8.9764e-05 | 0.0 | 0.00 Modify | 0.16633 | 0.16633 | 0.16633 | 0.0 | 0.03 Other | | 0.02393 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151382.0 ave 151382 max 151382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151382 Ave neighs/atom = 75.691000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.695101849612, Press = -0.233724249711581 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12895.86 -12895.86 -12966.136 -12966.136 271.97416 271.97416 29476.686 29476.686 -1456.1118 -1456.1118 44000 -12900.415 -12900.415 -12968.629 -12968.629 263.99333 263.99333 29479.533 29479.533 -1853.5834 -1853.5834 Loop time of 526.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.234 hours/ns, 1.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.24 | 526.24 | 526.24 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.01 Output | 9.0822e-05 | 9.0822e-05 | 9.0822e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.03 Other | | 0.02172 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151750.0 ave 151750 max 151750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151750 Ave neighs/atom = 75.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.721559674619, Press = -0.489482553867442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12900.415 -12900.415 -12968.629 -12968.629 263.99333 263.99333 29479.533 29479.533 -1853.5834 -1853.5834 45000 -12896.951 -12896.951 -12968.479 -12968.479 276.82205 276.82205 29484.444 29484.444 -2288.8956 -2288.8956 Loop time of 531.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.509 hours/ns, 1.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.82 | 530.82 | 530.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033498 | 0.033498 | 0.033498 | 0.0 | 0.01 Output | 8.5838e-05 | 8.5838e-05 | 8.5838e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.03 Other | | 0.02188 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151584.0 ave 151584 max 151584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151584 Ave neighs/atom = 75.792000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.683874409569, Press = -0.706198000191825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12896.951 -12896.951 -12968.479 -12968.479 276.82205 276.82205 29484.444 29484.444 -2288.8956 -2288.8956 46000 -12902.241 -12902.241 -12971.003 -12971.003 266.11713 266.11713 29494.751 29494.751 -3421.3817 -3421.3817 Loop time of 516.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.593 hours/ns, 1.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.73 | 516.73 | 516.73 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032771 | 0.032771 | 0.032771 | 0.0 | 0.01 Output | 8.3799e-05 | 8.3799e-05 | 8.3799e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.03 Other | | 0.02068 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151558.0 ave 151558 max 151558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151558 Ave neighs/atom = 75.779000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.658583421987, Press = -0.980060254319712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12902.241 -12902.241 -12971.003 -12971.003 266.11713 266.11713 29494.751 29494.751 -3421.3817 -3421.3817 47000 -12897.632 -12897.632 -12967.591 -12967.591 270.74687 270.74687 29510.323 29510.323 -3985.9676 -3985.9676 Loop time of 509.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.479 hours/ns, 1.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.13 | 509.13 | 509.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032366 | 0.032366 | 0.032366 | 0.0 | 0.01 Output | 8.5782e-05 | 8.5782e-05 | 8.5782e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 0.03 Other | | 0.02018 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151414.0 ave 151414 max 151414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151414 Ave neighs/atom = 75.707000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.628416421421, Press = -0.352867518646242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12897.632 -12897.632 -12967.591 -12967.591 270.74687 270.74687 29510.323 29510.323 -3985.9676 -3985.9676 48000 -12899.937 -12899.937 -12968.57 -12968.57 265.61766 265.61766 29471.961 29471.961 -1467.7743 -1467.7743 Loop time of 528.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 146.871 hours/ns, 1.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.53 | 528.53 | 528.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 0.01 Output | 8.284e-05 | 8.284e-05 | 8.284e-05 | 0.0 | 0.00 Modify | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.03 Other | | 0.02169 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151324.0 ave 151324 max 151324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151324 Ave neighs/atom = 75.662000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.604353419917, Press = -0.380195339035027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12899.937 -12899.937 -12968.57 -12968.57 265.61766 265.61766 29471.961 29471.961 -1467.7743 -1467.7743 49000 -12898.118 -12898.118 -12967.399 -12967.399 268.12517 268.12517 29475.085 29475.085 -1350.4813 -1350.4813 Loop time of 527.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.534 hours/ns, 1.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.32 | 527.32 | 527.32 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033276 | 0.033276 | 0.033276 | 0.0 | 0.01 Output | 9.7308e-05 | 9.7308e-05 | 9.7308e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.03 Other | | 0.02162 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151584.0 ave 151584 max 151584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151584 Ave neighs/atom = 75.792000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.611109568886, Press = 0.331604400092277 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12898.118 -12898.118 -12967.399 -12967.399 268.12517 268.12517 29475.085 29475.085 -1350.4813 -1350.4813 50000 -12901.458 -12901.458 -12970.54 -12970.54 267.35712 267.35712 29466.102 29466.102 -1246.3627 -1246.3627 Loop time of 526.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.197 hours/ns, 1.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.1 | 526.1 | 526.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 0.01 Output | 7.8042e-05 | 7.8042e-05 | 7.8042e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.03 Other | | 0.02149 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151714.0 ave 151714 max 151714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151714 Ave neighs/atom = 75.857000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.561916085368, Press = 0.557279813846613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12901.458 -12901.458 -12970.54 -12970.54 267.35712 267.35712 29466.102 29466.102 -1246.3627 -1246.3627 51000 -12896.949 -12896.949 -12969.106 -12969.106 279.25475 279.25475 29469.827 29469.827 -1196.9468 -1196.9468 Loop time of 521.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.872 hours/ns, 1.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.34 | 521.34 | 521.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033102 | 0.033102 | 0.033102 | 0.0 | 0.01 Output | 9.2756e-05 | 9.2756e-05 | 9.2756e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.03 Other | | 0.02107 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151578.0 ave 151578 max 151578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151578 Ave neighs/atom = 75.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.544876938726, Press = 0.376392539118621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12896.949 -12896.949 -12969.106 -12969.106 279.25475 279.25475 29469.827 29469.827 -1196.9468 -1196.9468 52000 -12898.041 -12898.041 -12969.363 -12969.363 276.02527 276.02527 29484.256 29484.256 -2226.0873 -2226.0873 Loop time of 530.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.274 hours/ns, 1.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.98 | 529.98 | 529.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033519 | 0.033519 | 0.033519 | 0.0 | 0.01 Output | 8.4939e-05 | 8.4939e-05 | 8.4939e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.03 Other | | 0.02193 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151568.0 ave 151568 max 151568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151568 Ave neighs/atom = 75.784000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.539712187576, Press = 0.573285308533492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12898.041 -12898.041 -12969.363 -12969.363 276.02527 276.02527 29484.256 29484.256 -2226.0873 -2226.0873 53000 -12896.158 -12896.158 -12967.636 -12967.636 276.62833 276.62833 29481.339 29481.339 -2085.3479 -2085.3479 Loop time of 511.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.185 hours/ns, 1.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.67 | 511.67 | 511.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 0.01 Output | 8.473e-05 | 8.473e-05 | 8.473e-05 | 0.0 | 0.00 Modify | 0.14534 | 0.14534 | 0.14534 | 0.0 | 0.03 Other | | 0.02025 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151466.0 ave 151466 max 151466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151466 Ave neighs/atom = 75.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.568692831507, Press = 1.29674381470824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12896.158 -12896.158 -12967.636 -12967.636 276.62833 276.62833 29481.339 29481.339 -2085.3479 -2085.3479 54000 -12896.854 -12896.854 -12967.563 -12967.563 273.65093 273.65093 29473.502 29473.502 -1032.1111 -1032.1111 Loop time of 522.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.262 hours/ns, 1.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.74 | 522.74 | 522.74 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033045 | 0.033045 | 0.033045 | 0.0 | 0.01 Output | 7.8751e-05 | 7.8751e-05 | 7.8751e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.03 Other | | 0.02125 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151514.0 ave 151514 max 151514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151514 Ave neighs/atom = 75.757000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.567060914155, Press = 0.749474880016164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12896.854 -12896.854 -12967.563 -12967.563 273.65093 273.65093 29473.502 29473.502 -1032.1111 -1032.1111 55000 -12900.375 -12900.375 -12967.747 -12967.747 260.73784 260.73784 29446.248 29446.248 359.40372 359.40372 Loop time of 512.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.312 hours/ns, 1.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.13 | 512.13 | 512.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 0.01 Output | 8.356e-05 | 8.356e-05 | 8.356e-05 | 0.0 | 0.00 Modify | 0.14567 | 0.14567 | 0.14567 | 0.0 | 0.03 Other | | 0.02032 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151766.0 ave 151766 max 151766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151766 Ave neighs/atom = 75.883000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.568161575922, Press = 0.232091970083658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12900.375 -12900.375 -12967.747 -12967.747 260.73784 260.73784 29446.248 29446.248 359.40372 359.40372 56000 -12896.788 -12896.788 -12968.866 -12968.866 278.95028 278.95028 29453.551 29453.551 86.205719 86.205719 Loop time of 518.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.975 hours/ns, 1.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.11 | 518.11 | 518.11 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032834 | 0.032834 | 0.032834 | 0.0 | 0.01 Output | 8.485e-05 | 8.485e-05 | 8.485e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.03 Other | | 0.0209 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151854.0 ave 151854 max 151854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151854 Ave neighs/atom = 75.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.56788089679, Press = -0.134228924489349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12896.788 -12896.788 -12968.866 -12968.866 278.95028 278.95028 29453.551 29453.551 86.205719 86.205719 57000 -12899.592 -12899.592 -12970.259 -12970.259 273.48696 273.48696 29438.596 29438.596 1031.4852 1031.4852 Loop time of 524.76 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.767 hours/ns, 1.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.56 | 524.56 | 524.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 0.01 Output | 8.3508e-05 | 8.3508e-05 | 8.3508e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.03 Other | | 0.02112 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151882.0 ave 151882 max 151882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151882 Ave neighs/atom = 75.941000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.586738929489, Press = -0.259644811097982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12899.592 -12899.592 -12970.259 -12970.259 273.48696 273.48696 29438.596 29438.596 1031.4852 1031.4852 58000 -12897.812 -12897.812 -12969.937 -12969.937 279.12866 279.12866 29435.879 29435.879 1087.6236 1087.6236 Loop time of 509.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.414 hours/ns, 1.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.89 | 508.89 | 508.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 0.01 Output | 8.163e-05 | 8.163e-05 | 8.163e-05 | 0.0 | 0.00 Modify | 0.14234 | 0.14234 | 0.14234 | 0.0 | 0.03 Other | | 0.01973 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151858.0 ave 151858 max 151858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151858 Ave neighs/atom = 75.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.594044406363, Press = -0.44095273666783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12897.812 -12897.812 -12969.937 -12969.937 279.12866 279.12866 29435.879 29435.879 1087.6236 1087.6236 59000 -12899.306 -12899.306 -12968.406 -12968.406 267.42543 267.42543 29439.254 29439.254 1095.3853 1095.3853 Loop time of 513.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.741 hours/ns, 1.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.67 | 513.67 | 513.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032484 | 0.032484 | 0.032484 | 0.0 | 0.01 Output | 8.0426e-05 | 8.0426e-05 | 8.0426e-05 | 0.0 | 0.00 Modify | 0.14445 | 0.14445 | 0.14445 | 0.0 | 0.03 Other | | 0.0201 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151900.0 ave 151900 max 151900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151900 Ave neighs/atom = 75.950000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.54406636016, Press = -0.656892096682379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12899.306 -12899.306 -12968.406 -12968.406 267.42543 267.42543 29439.254 29439.254 1095.3853 1095.3853 60000 -12898.582 -12898.582 -12971.031 -12971.031 280.38376 280.38376 29424.306 29424.306 1789.7629 1789.7629 Loop time of 509.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.459 hours/ns, 1.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.06 | 509.06 | 509.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032219 | 0.032219 | 0.032219 | 0.0 | 0.01 Output | 8.1963e-05 | 8.1963e-05 | 8.1963e-05 | 0.0 | 0.00 Modify | 0.14211 | 0.14211 | 0.14211 | 0.0 | 0.03 Other | | 0.01977 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152040.0 ave 152040 max 152040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152040 Ave neighs/atom = 76.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.54434127967, Press = -0.854091914682604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12898.582 -12898.582 -12971.031 -12971.031 280.38376 280.38376 29424.306 29424.306 1789.7629 1789.7629 61000 -12898.676 -12898.676 -12968.018 -12968.018 268.3611 268.3611 29416.643 29416.643 2848.5681 2848.5681 Loop time of 509.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.389 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.81 | 508.81 | 508.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032277 | 0.032277 | 0.032277 | 0.0 | 0.01 Output | 7.7389e-05 | 7.7389e-05 | 7.7389e-05 | 0.0 | 0.00 Modify | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.03 Other | | 0.01986 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152002.0 ave 152002 max 152002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152002 Ave neighs/atom = 76.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.4974927403, Press = -0.572096863791585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12898.676 -12898.676 -12968.018 -12968.018 268.3611 268.3611 29416.643 29416.643 2848.5681 2848.5681 62000 -12899.462 -12899.462 -12970.259 -12970.259 273.99349 273.99349 29414.755 29414.755 2369.7518 2369.7518 Loop time of 509.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.416 hours/ns, 1.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.9 | 508.9 | 508.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032159 | 0.032159 | 0.032159 | 0.0 | 0.01 Output | 8.0137e-05 | 8.0137e-05 | 8.0137e-05 | 0.0 | 0.00 Modify | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.03 Other | | 0.01986 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152332.0 ave 152332 max 152332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152332 Ave neighs/atom = 76.166000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.52010139421, Press = -0.508700539090206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12899.462 -12899.462 -12970.259 -12970.259 273.99349 273.99349 29414.755 29414.755 2369.7518 2369.7518 63000 -12896.74 -12896.74 -12969.602 -12969.602 281.98119 281.98119 29441.919 29441.919 878.64744 878.64744 Loop time of 509.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.517 hours/ns, 1.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.27 | 509.27 | 509.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032184 | 0.032184 | 0.032184 | 0.0 | 0.01 Output | 8.1619e-05 | 8.1619e-05 | 8.1619e-05 | 0.0 | 0.00 Modify | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.03 Other | | 0.01979 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152212.0 ave 152212 max 152212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152212 Ave neighs/atom = 76.106000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.560018528637, Press = -0.285007003384411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12896.74 -12896.74 -12969.602 -12969.602 281.98119 281.98119 29441.919 29441.919 878.64744 878.64744 64000 -12900.245 -12900.245 -12968.324 -12968.324 263.47372 263.47372 29450.398 29450.398 245.14737 245.14737 Loop time of 508.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.364 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.72 | 508.72 | 508.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 0.01 Output | 8.3853e-05 | 8.3853e-05 | 8.3853e-05 | 0.0 | 0.00 Modify | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.03 Other | | 0.02016 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152046.0 ave 152046 max 152046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152046 Ave neighs/atom = 76.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.58253101598, Press = -0.221656104077713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12900.245 -12900.245 -12968.324 -12968.324 263.47372 263.47372 29450.398 29450.398 245.14737 245.14737 65000 -12898.504 -12898.504 -12969.157 -12969.157 273.43309 273.43309 29450.442 29450.442 47.794012 47.794012 Loop time of 511.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.170 hours/ns, 1.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.61 | 511.61 | 511.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032599 | 0.032599 | 0.032599 | 0.0 | 0.01 Output | 9.2596e-05 | 9.2596e-05 | 9.2596e-05 | 0.0 | 0.00 Modify | 0.14539 | 0.14539 | 0.14539 | 0.0 | 0.03 Other | | 0.02019 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152034.0 ave 152034 max 152034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152034 Ave neighs/atom = 76.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.576217724614, Press = -0.0980583667449558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12898.504 -12898.504 -12969.157 -12969.157 273.43309 273.43309 29450.442 29450.442 47.794012 47.794012 66000 -12896.731 -12896.731 -12967.824 -12967.824 275.13751 275.13751 29465.22 29465.22 -559.40176 -559.40176 Loop time of 515.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 143.143 hours/ns, 1.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.12 | 515.12 | 515.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 0.01 Output | 8.2062e-05 | 8.2062e-05 | 8.2062e-05 | 0.0 | 0.00 Modify | 0.14466 | 0.14466 | 0.14466 | 0.0 | 0.03 Other | | 0.02012 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151770.0 ave 151770 max 151770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151770 Ave neighs/atom = 75.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.544940526724, Press = -0.616438526510492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12896.731 -12896.731 -12967.824 -12967.824 275.13751 275.13751 29465.22 29465.22 -559.40176 -559.40176 67000 -12898.994 -12898.994 -12967.82 -12967.82 266.36523 266.36523 29467.893 29467.893 -1048.1498 -1048.1498 Loop time of 508.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.334 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.61 | 508.61 | 508.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03221 | 0.03221 | 0.03221 | 0.0 | 0.01 Output | 8.1951e-05 | 8.1951e-05 | 8.1951e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.03 Other | | 0.01977 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151818.0 ave 151818 max 151818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151818 Ave neighs/atom = 75.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.559838322247, Press = -0.858372861568261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12898.994 -12898.994 -12967.82 -12967.82 266.36523 266.36523 29467.893 29467.893 -1048.1498 -1048.1498 68000 -12895.146 -12895.146 -12967.602 -12967.602 280.41356 280.41356 29475.244 29475.244 -1430.8969 -1430.8969 Loop time of 508.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.318 hours/ns, 1.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.55 | 508.55 | 508.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.01 Output | 8.2722e-05 | 8.2722e-05 | 8.2722e-05 | 0.0 | 0.00 Modify | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.03 Other | | 0.01975 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151760.0 ave 151760 max 151760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151760 Ave neighs/atom = 75.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.608983327517, Press = -1.17265971016437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12895.146 -12895.146 -12967.602 -12967.602 280.41356 280.41356 29475.244 29475.244 -1430.8969 -1430.8969 69000 -12899.368 -12899.368 -12968.875 -12968.875 268.99825 268.99825 29472.666 29472.666 -1432.6423 -1432.6423 Loop time of 508.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.365 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.72 | 508.72 | 508.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032176 | 0.032176 | 0.032176 | 0.0 | 0.01 Output | 8.2435e-05 | 8.2435e-05 | 8.2435e-05 | 0.0 | 0.00 Modify | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.03 Other | | 0.01984 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151730.0 ave 151730 max 151730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151730 Ave neighs/atom = 75.865000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.643601200156, Press = -1.13825417685985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12899.368 -12899.368 -12968.875 -12968.875 268.99825 268.99825 29472.666 29472.666 -1432.6423 -1432.6423 70000 -12894.07 -12894.07 -12965.929 -12965.929 278.10378 278.10378 29467.856 29467.856 -745.71243 -745.71243 Loop time of 513.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.607 hours/ns, 1.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.19 | 513.19 | 513.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032521 | 0.032521 | 0.032521 | 0.0 | 0.01 Output | 8.0568e-05 | 8.0568e-05 | 8.0568e-05 | 0.0 | 0.00 Modify | 0.14421 | 0.14421 | 0.14421 | 0.0 | 0.03 Other | | 0.02019 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151752.0 ave 151752 max 151752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151752 Ave neighs/atom = 75.876000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.676746272464, Press = -0.538754424677838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12894.07 -12894.07 -12965.929 -12965.929 278.10378 278.10378 29467.856 29467.856 -745.71243 -745.71243 71000 -12898.588 -12898.588 -12970.054 -12970.054 276.57973 276.57973 29460.64 29460.64 -635.46524 -635.46524 Loop time of 508.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.337 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.62 | 508.62 | 508.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 0.01 Output | 7.4835e-05 | 7.4835e-05 | 7.4835e-05 | 0.0 | 0.00 Modify | 0.14222 | 0.14222 | 0.14222 | 0.0 | 0.03 Other | | 0.01978 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152012.0 ave 152012 max 152012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152012 Ave neighs/atom = 76.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.715114993619, Press = -0.482812237728558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12898.588 -12898.588 -12970.054 -12970.054 276.57973 276.57973 29460.64 29460.64 -635.46524 -635.46524 72000 -12898.032 -12898.032 -12970.667 -12970.667 281.10721 281.10721 29465.275 29465.275 -1100.3639 -1100.3639 Loop time of 508.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.365 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.72 | 508.72 | 508.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 0.01 Output | 8.7699e-05 | 8.7699e-05 | 8.7699e-05 | 0.0 | 0.00 Modify | 0.14262 | 0.14262 | 0.14262 | 0.0 | 0.03 Other | | 0.01974 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151962.0 ave 151962 max 151962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151962 Ave neighs/atom = 75.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.748722357883, Press = -0.511625697319305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12898.032 -12898.032 -12970.667 -12970.667 281.10721 281.10721 29465.275 29465.275 -1100.3639 -1100.3639 73000 -12899.707 -12899.707 -12970.474 -12970.474 273.87514 273.87514 29466.315 29466.315 -1270.1276 -1270.1276 Loop time of 510.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.687 hours/ns, 1.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.88 | 509.88 | 509.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032335 | 0.032335 | 0.032335 | 0.0 | 0.01 Output | 8.0474e-05 | 8.0474e-05 | 8.0474e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 0.03 Other | | 0.02002 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151678.0 ave 151678 max 151678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151678 Ave neighs/atom = 75.839000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746926722988, Press = -0.949095684387221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12899.707 -12899.707 -12970.474 -12970.474 273.87514 273.87514 29466.315 29466.315 -1270.1276 -1270.1276 74000 -12895.726 -12895.726 -12966.453 -12966.453 273.72195 273.72195 29490.061 29490.061 -2232.6764 -2232.6764 Loop time of 518.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.144 hours/ns, 1.927 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.72 | 518.72 | 518.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03275 | 0.03275 | 0.03275 | 0.0 | 0.01 Output | 8.4952e-05 | 8.4952e-05 | 8.4952e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.03 Other | | 0.02073 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151596.0 ave 151596 max 151596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151596 Ave neighs/atom = 75.798000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763026799049, Press = -1.0694248885669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12895.726 -12895.726 -12966.453 -12966.453 273.72195 273.72195 29490.061 29490.061 -2232.6764 -2232.6764 75000 -12899.372 -12899.372 -12970.398 -12970.398 274.87727 274.87727 29513.293 29513.293 -4746.4703 -4746.4703 Loop time of 517.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.713 hours/ns, 1.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.17 | 517.17 | 517.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032807 | 0.032807 | 0.032807 | 0.0 | 0.01 Output | 8.1792e-05 | 8.1792e-05 | 8.1792e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.03 Other | | 0.0207 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151690.0 ave 151690 max 151690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151690 Ave neighs/atom = 75.845000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765489230843, Press = -1.58172561148447 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12899.372 -12899.372 -12970.398 -12970.398 274.87727 274.87727 29513.293 29513.293 -4746.4703 -4746.4703 76000 -12897.043 -12897.043 -12969.178 -12969.178 279.16814 279.16814 29483.767 29483.767 -2127.2597 -2127.2597 Loop time of 511.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.965 hours/ns, 1.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.88 | 510.88 | 510.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.01 Output | 8.4677e-05 | 8.4677e-05 | 8.4677e-05 | 0.0 | 0.00 Modify | 0.14397 | 0.14397 | 0.14397 | 0.0 | 0.03 Other | | 0.02005 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151104.0 ave 151104 max 151104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151104 Ave neighs/atom = 75.552000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811504000387, Press = -0.511203285995668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12897.043 -12897.043 -12969.178 -12969.178 279.16814 279.16814 29483.767 29483.767 -2127.2597 -2127.2597 77000 -12896.841 -12896.841 -12967.94 -12967.94 275.1635 275.1635 29465.917 29465.917 -910.08326 -910.08326 Loop time of 516.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.444 hours/ns, 1.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.2 | 516.2 | 516.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032677 | 0.032677 | 0.032677 | 0.0 | 0.01 Output | 8.3251e-05 | 8.3251e-05 | 8.3251e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.03 Other | | 0.02038 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151648.0 ave 151648 max 151648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151648 Ave neighs/atom = 75.824000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814118080288, Press = -0.260582273869812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12896.841 -12896.841 -12967.94 -12967.94 275.1635 275.1635 29465.917 29465.917 -910.08326 -910.08326 78000 -12899.058 -12899.058 -12968.869 -12968.869 270.17504 270.17504 29470.197 29470.197 -1241.1291 -1241.1291 Loop time of 508.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.363 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.71 | 508.71 | 508.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 0.01 Output | 8.3369e-05 | 8.3369e-05 | 8.3369e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.03 Other | | 0.01986 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151742.0 ave 151742 max 151742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151742 Ave neighs/atom = 75.871000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822205321545, Press = -0.0485772214366444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12899.058 -12899.058 -12968.869 -12968.869 270.17504 270.17504 29470.197 29470.197 -1241.1291 -1241.1291 79000 -12898.046 -12898.046 -12968.845 -12968.845 274.00251 274.00251 29484.902 29484.902 -2282.1325 -2282.1325 Loop time of 513.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.650 hours/ns, 1.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.34 | 513.34 | 513.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 0.01 Output | 8.2127e-05 | 8.2127e-05 | 8.2127e-05 | 0.0 | 0.00 Modify | 0.14476 | 0.14476 | 0.14476 | 0.0 | 0.03 Other | | 0.02022 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151756.0 ave 151756 max 151756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151756 Ave neighs/atom = 75.878000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821049049506, Press = -0.0045814964475415 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12898.046 -12898.046 -12968.845 -12968.845 274.00251 274.00251 29484.902 29484.902 -2282.1325 -2282.1325 80000 -12894.664 -12894.664 -12966.996 -12966.996 279.93103 279.93103 29502.089 29502.089 -3427.3019 -3427.3019 Loop time of 519.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.260 hours/ns, 1.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.13 | 519.13 | 519.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 0.01 Output | 9.3099e-05 | 9.3099e-05 | 9.3099e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.03 Other | | 0.02086 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151492.0 ave 151492 max 151492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151492 Ave neighs/atom = 75.746000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823485040546, Press = 0.00074156260324678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12894.664 -12894.664 -12966.996 -12966.996 279.93103 279.93103 29502.089 29502.089 -3427.3019 -3427.3019 81000 -12899.149 -12899.149 -12968.717 -12968.717 269.23543 269.23543 29494.753 29494.753 -2982.8077 -2982.8077 Loop time of 524.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.661 hours/ns, 1.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.17 | 524.17 | 524.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033144 | 0.033144 | 0.033144 | 0.0 | 0.01 Output | 8.3918e-05 | 8.3918e-05 | 8.3918e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.03 Other | | 0.02104 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151472.0 ave 151472 max 151472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151472 Ave neighs/atom = 75.736000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84610867823, Press = 0.272317421032078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12899.149 -12899.149 -12968.717 -12968.717 269.23543 269.23543 29494.753 29494.753 -2982.8077 -2982.8077 82000 -12896.719 -12896.719 -12967.488 -12967.488 273.88211 273.88211 29470.623 29470.623 -1106.8976 -1106.8976 Loop time of 538.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.672 hours/ns, 1.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.61 | 538.61 | 538.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033829 | 0.033829 | 0.033829 | 0.0 | 0.01 Output | 8.5688e-05 | 8.5688e-05 | 8.5688e-05 | 0.0 | 0.00 Modify | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.03 Other | | 0.02225 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151458.0 ave 151458 max 151458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151458 Ave neighs/atom = 75.729000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881649003981, Press = 0.0618113929678562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12896.719 -12896.719 -12967.488 -12967.488 273.88211 273.88211 29470.623 29470.623 -1106.8976 -1106.8976 83000 -12897.785 -12897.785 -12969.487 -12969.487 277.49279 277.49279 29468.332 29468.332 -1241.3348 -1241.3348 Loop time of 525.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 145.905 hours/ns, 1.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.06 | 525.06 | 525.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 0.01 Output | 8.3951e-05 | 8.3951e-05 | 8.3951e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.03 Other | | 0.021 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151668.0 ave 151668 max 151668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151668 Ave neighs/atom = 75.834000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900091767611, Press = 0.0776760729991419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12897.785 -12897.785 -12969.487 -12969.487 277.49279 277.49279 29468.332 29468.332 -1241.3348 -1241.3348 84000 -12900.443 -12900.443 -12969.391 -12969.391 266.83519 266.83519 29464.907 29464.907 -930.13343 -930.13343 Loop time of 508.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.220 hours/ns, 1.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.2 | 508.2 | 508.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 0.01 Output | 8.3442e-05 | 8.3442e-05 | 8.3442e-05 | 0.0 | 0.00 Modify | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.03 Other | | 0.01981 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151590.0 ave 151590 max 151590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151590 Ave neighs/atom = 75.795000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921045856451, Press = -0.0121065607767725 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12900.443 -12900.443 -12969.391 -12969.391 266.83519 266.83519 29464.907 29464.907 -930.13343 -930.13343 85000 -12896.723 -12896.723 -12968.207 -12968.207 276.65049 276.65049 29469.977 29469.977 -1110.3351 -1110.3351 Loop time of 548.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 152.473 hours/ns, 1.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.68 | 548.68 | 548.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034407 | 0.034407 | 0.034407 | 0.0 | 0.01 Output | 9.7753e-05 | 9.7753e-05 | 9.7753e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.03 Other | | 0.02302 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151624.0 ave 151624 max 151624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151624 Ave neighs/atom = 75.812000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928639902648, Press = 0.086267549493519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12896.723 -12896.723 -12968.207 -12968.207 276.65049 276.65049 29469.977 29469.977 -1110.3351 -1110.3351 86000 -12896.35 -12896.35 -12966.236 -12966.236 270.46666 270.46666 29488.064 29488.064 -2263.4765 -2263.4765 Loop time of 527.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.441 hours/ns, 1.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.98 | 526.98 | 526.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033297 | 0.033297 | 0.033297 | 0.0 | 0.01 Output | 8.2627e-05 | 8.2627e-05 | 8.2627e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.03 Other | | 0.02144 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151722.0 ave 151722 max 151722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151722 Ave neighs/atom = 75.861000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930723209861, Press = 0.312115965057108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12896.35 -12896.35 -12966.236 -12966.236 270.46666 270.46666 29488.064 29488.064 -2263.4765 -2263.4765 87000 -12898.05 -12898.05 -12967.977 -12967.977 270.62235 270.62235 29475.415 29475.415 -1579.2696 -1579.2696 Loop time of 515.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 143.081 hours/ns, 1.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.89 | 514.89 | 514.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.01 Output | 8.5218e-05 | 8.5218e-05 | 8.5218e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.03 Other | | 0.02034 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151622.0 ave 151622 max 151622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151622 Ave neighs/atom = 75.811000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.967782913944, Press = 0.349417455898122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12898.05 -12898.05 -12967.977 -12967.977 270.62235 270.62235 29475.415 29475.415 -1579.2696 -1579.2696 88000 -12898.203 -12898.203 -12967.149 -12967.149 266.82941 266.82941 29475.317 29475.317 -1499.5673 -1499.5673 Loop time of 516.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.545 hours/ns, 1.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.56 | 516.56 | 516.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032572 | 0.032572 | 0.032572 | 0.0 | 0.01 Output | 7.3297e-05 | 7.3297e-05 | 7.3297e-05 | 0.0 | 0.00 Modify | 0.14608 | 0.14608 | 0.14608 | 0.0 | 0.03 Other | | 0.02039 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151564.0 ave 151564 max 151564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151564 Ave neighs/atom = 75.782000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.982726330463, Press = 0.251484970341011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12898.203 -12898.203 -12967.149 -12967.149 266.82941 266.82941 29475.317 29475.317 -1499.5673 -1499.5673 89000 -12897.9 -12897.9 -12970.269 -12970.269 280.0764 280.0764 29467.324 29467.324 -1037.5249 -1037.5249 Loop time of 529.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.144 hours/ns, 1.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.51 | 529.51 | 529.51 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 0.01 Output | 8.2097e-05 | 8.2097e-05 | 8.2097e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.03 Other | | 0.02138 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151654.0 ave 151654 max 151654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151654 Ave neighs/atom = 75.827000 Neighbor list builds = 0 Dangerous builds = 0 29453.3246072711 LAMMPS calculation completed