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 = 5.4293917 5.4293917 5.4293917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293917 54.293917 54.293917) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293917 54.293917 54.293917) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160049.209725925 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_408791041969_004#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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36691.679 -36691.679 -36994.782 -36994.782 293.15 293.15 160049.21 160049.21 2022.7983 2022.7983 1000 -36360.303 -36360.303 -36672.319 -36672.319 301.76998 301.76998 160920.22 160920.22 682.50824 682.50824 Loop time of 158.031 on 1 procs for 1000 steps with 8000 atoms Performance: 0.547 ns/day, 43.898 hours/ns, 6.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.16 | 156.16 | 156.16 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17441 | 0.17441 | 0.17441 | 0.0 | 0.11 Output | 0.00031777 | 0.00031777 | 0.00031777 | 0.0 | 0.00 Modify | 1.5198 | 1.5198 | 1.5198 | 0.0 | 0.96 Other | | 0.1744 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36360.303 -36360.303 -36672.319 -36672.319 301.76998 301.76998 160920.22 160920.22 682.50824 682.50824 2000 -36391.597 -36391.597 -36689.668 -36689.668 288.28379 288.28379 160915.93 160915.93 501.737 501.737 Loop time of 157.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.547 ns/day, 43.858 hours/ns, 6.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.99 | 155.99 | 155.99 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17729 | 0.17729 | 0.17729 | 0.0 | 0.11 Output | 0.00039003 | 0.00039003 | 0.00039003 | 0.0 | 0.00 Modify | 1.5414 | 1.5414 | 1.5414 | 0.0 | 0.98 Other | | 0.1759 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36391.597 -36391.597 -36689.668 -36689.668 288.28379 288.28379 160915.93 160915.93 501.737 501.737 3000 -36376.574 -36376.574 -36670.486 -36670.486 284.26049 284.26049 160979.52 160979.52 24.657957 24.657957 Loop time of 164.275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.632 hours/ns, 6.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.34 | 162.34 | 162.34 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17808 | 0.17808 | 0.17808 | 0.0 | 0.11 Output | 0.00025819 | 0.00025819 | 0.00025819 | 0.0 | 0.00 Modify | 1.5834 | 1.5834 | 1.5834 | 0.0 | 0.96 Other | | 0.1777 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36376.574 -36376.574 -36670.486 -36670.486 284.26049 284.26049 160979.52 160979.52 24.657957 24.657957 4000 -36383.994 -36383.994 -36679.284 -36679.284 285.59398 285.59398 160998.31 160998.31 54.411728 54.411728 Loop time of 150.041 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.678 hours/ns, 6.665 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 | 148.3 | 148.3 | 148.3 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17009 | 0.17009 | 0.17009 | 0.0 | 0.11 Output | 0.00034422 | 0.00034422 | 0.00034422 | 0.0 | 0.00 Modify | 1.3994 | 1.3994 | 1.3994 | 0.0 | 0.93 Other | | 0.1668 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36383.994 -36383.994 -36679.284 -36679.284 285.59398 285.59398 160998.31 160998.31 54.411728 54.411728 5000 -36382.505 -36382.505 -36692.517 -36692.517 299.83172 299.83172 161004.01 161004.01 -52.583222 -52.583222 Loop time of 156.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.554 ns/day, 43.347 hours/ns, 6.408 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 | 154.21 | 154.21 | 154.21 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17615 | 0.17615 | 0.17615 | 0.0 | 0.11 Output | 0.00026795 | 0.00026795 | 0.00026795 | 0.0 | 0.00 Modify | 1.4889 | 1.4889 | 1.4889 | 0.0 | 0.95 Other | | 0.1729 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.473404932847, Press = 218.986888924223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36382.505 -36382.505 -36692.517 -36692.517 299.83172 299.83172 161004.01 161004.01 -52.583222 -52.583222 6000 -36379.12 -36379.12 -36680.233 -36680.233 291.22578 291.22578 161063.37 161063.37 -295.35461 -295.35461 Loop time of 163.475 on 1 procs for 1000 steps with 8000 atoms Performance: 0.529 ns/day, 45.410 hours/ns, 6.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.52 | 161.52 | 161.52 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1821 | 0.1821 | 0.1821 | 0.0 | 0.11 Output | 0.00023766 | 0.00023766 | 0.00023766 | 0.0 | 0.00 Modify | 1.5939 | 1.5939 | 1.5939 | 0.0 | 0.98 Other | | 0.1758 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733121759393, Press = 17.8500744710382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36379.12 -36379.12 -36680.233 -36680.233 291.22578 291.22578 161063.37 161063.37 -295.35461 -295.35461 7000 -36385.945 -36385.945 -36684.942 -36684.942 289.17902 289.17902 161158.06 161158.06 -883.73209 -883.73209 Loop time of 164.723 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.756 hours/ns, 6.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.72 | 162.72 | 162.72 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18506 | 0.18506 | 0.18506 | 0.0 | 0.11 Output | 0.00030775 | 0.00030775 | 0.00030775 | 0.0 | 0.00 Modify | 1.637 | 1.637 | 1.637 | 0.0 | 0.99 Other | | 0.1799 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095725216934, Press = 9.87644856349031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36385.945 -36385.945 -36684.942 -36684.942 289.17902 289.17902 161158.06 161158.06 -883.73209 -883.73209 8000 -36376.871 -36376.871 -36686.848 -36686.848 299.79737 299.79737 161183.92 161183.92 -885.23104 -885.23104 Loop time of 164.784 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.773 hours/ns, 6.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.8 | 162.8 | 162.8 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18246 | 0.18246 | 0.18246 | 0.0 | 0.11 Output | 0.00032464 | 0.00032464 | 0.00032464 | 0.0 | 0.00 Modify | 1.6277 | 1.6277 | 1.6277 | 0.0 | 0.99 Other | | 0.1788 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.084109092684, Press = 3.52340796185604 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36376.871 -36376.871 -36686.848 -36686.848 299.79737 299.79737 161183.92 161183.92 -885.23104 -885.23104 9000 -36386.143 -36386.143 -36687.178 -36687.178 291.14933 291.14933 161083.78 161083.78 -575.68338 -575.68338 Loop time of 145.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.594 ns/day, 40.414 hours/ns, 6.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.78 | 143.78 | 143.78 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.12 Output | 0.00022283 | 0.00022283 | 0.00022283 | 0.0 | 0.00 Modify | 1.3749 | 1.3749 | 1.3749 | 0.0 | 0.94 Other | | 0.1622 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090749520147, Press = 0.469213465950116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36386.143 -36386.143 -36687.178 -36687.178 291.14933 291.14933 161083.78 161083.78 -575.68338 -575.68338 10000 -36378.674 -36378.674 -36681.958 -36681.958 293.32501 293.32501 161092.23 161092.23 -515.73726 -515.73726 Loop time of 139.499 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.750 hours/ns, 7.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.88 | 137.88 | 137.88 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.12 Output | 0.0002229 | 0.0002229 | 0.0002229 | 0.0 | 0.00 Modify | 1.3009 | 1.3009 | 1.3009 | 0.0 | 0.93 Other | | 0.1581 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.128939460447, Press = -0.499626993393048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36378.674 -36378.674 -36681.958 -36681.958 293.32501 293.32501 161092.23 161092.23 -515.73726 -515.73726 11000 -36377.056 -36377.056 -36683.703 -36683.703 296.5781 296.5781 161078.08 161078.08 -356.11739 -356.11739 Loop time of 139.329 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.702 hours/ns, 7.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.71 | 137.71 | 137.71 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.12 Output | 0.00022731 | 0.00022731 | 0.00022731 | 0.0 | 0.00 Modify | 1.3029 | 1.3029 | 1.3029 | 0.0 | 0.93 Other | | 0.1582 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176591015128, Press = 2.69338843809762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36334.716 -36334.716 -36660.266 -36660.266 314.86025 314.86025 161103.51 161103.51 -133.332 -133.332 12000 -36343.154 -36343.154 -36664.002 -36664.002 310.31263 310.31263 161009.7 161009.7 414.33349 414.33349 Loop time of 139.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.619 ns/day, 38.767 hours/ns, 7.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.93 | 137.93 | 137.93 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1628 | 0.1628 | 0.1628 | 0.0 | 0.12 Output | 0.00022867 | 0.00022867 | 0.00022867 | 0.0 | 0.00 Modify | 1.3078 | 1.3078 | 1.3078 | 0.0 | 0.94 Other | | 0.1583 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379098472379, Press = 2.82286417662638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36343.154 -36343.154 -36664.002 -36664.002 310.31263 310.31263 161009.7 161009.7 414.33349 414.33349 13000 -36337.304 -36337.304 -36661.784 -36661.784 313.82583 313.82583 160861.19 160861.19 1315.0392 1315.0392 Loop time of 164.757 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.766 hours/ns, 6.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.75 | 162.75 | 162.75 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18445 | 0.18445 | 0.18445 | 0.0 | 0.11 Output | 0.00030781 | 0.00030781 | 0.00030781 | 0.0 | 0.00 Modify | 1.6441 | 1.6441 | 1.6441 | 0.0 | 1.00 Other | | 0.1809 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258109344918, Press = 1.45278168314968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36337.304 -36337.304 -36661.784 -36661.784 313.82583 313.82583 160861.19 160861.19 1315.0392 1315.0392 14000 -36336.146 -36336.146 -36660.709 -36660.709 313.9055 313.9055 160946.02 160946.02 840.35592 840.35592 Loop time of 147.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.585 ns/day, 41.026 hours/ns, 6.771 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 | 145.96 | 145.96 | 145.96 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.11 Output | 0.00022452 | 0.00022452 | 0.00022452 | 0.0 | 0.00 Modify | 1.4064 | 1.4064 | 1.4064 | 0.0 | 0.95 Other | | 0.1649 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.149414201021, Press = -1.66605034896874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36336.146 -36336.146 -36660.709 -36660.709 313.9055 313.9055 160946.02 160946.02 840.35592 840.35592 15000 -36340.071 -36340.071 -36662.744 -36662.744 312.07715 312.07715 161126.7 161126.7 -362.9486 -362.9486 Loop time of 139.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.617 hours/ns, 7.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.4 | 137.4 | 137.4 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15737 | 0.15737 | 0.15737 | 0.0 | 0.11 Output | 0.00022334 | 0.00022334 | 0.00022334 | 0.0 | 0.00 Modify | 1.2999 | 1.2999 | 1.2999 | 0.0 | 0.94 Other | | 0.1576 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.310283983899, Press = -1.11159196630774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36340.071 -36340.071 -36662.744 -36662.744 312.07715 312.07715 161126.7 161126.7 -362.9486 -362.9486 16000 -36333.441 -36333.441 -36662.265 -36662.265 318.02718 318.02718 161206.62 161206.62 -808.45091 -808.45091 Loop time of 139.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.629 hours/ns, 7.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.45 | 137.45 | 137.45 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.11 Output | 0.00027229 | 0.00027229 | 0.00027229 | 0.0 | 0.00 Modify | 1.3014 | 1.3014 | 1.3014 | 0.0 | 0.94 Other | | 0.1578 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357257909067, Press = 0.1141406926809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36333.441 -36333.441 -36662.265 -36662.265 318.02718 318.02718 161206.62 161206.62 -808.45091 -808.45091 17000 -36343.3 -36343.3 -36662.776 -36662.776 308.98588 308.98588 161164.22 161164.22 -686.89509 -686.89509 Loop time of 139.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.629 hours/ns, 7.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.45 | 137.45 | 137.45 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.11 Output | 0.00022743 | 0.00022743 | 0.00022743 | 0.0 | 0.00 Modify | 1.2984 | 1.2984 | 1.2984 | 0.0 | 0.93 Other | | 0.1579 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42737175819, Press = 1.57605123497137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36343.3 -36343.3 -36662.776 -36662.776 308.98588 308.98588 161164.22 161164.22 -686.89509 -686.89509 18000 -36339.692 -36339.692 -36666.049 -36666.049 315.64063 315.64063 161076.55 161076.55 -45.740274 -45.740274 Loop time of 139.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.629 hours/ns, 7.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.45 | 137.45 | 137.45 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 0.11 Output | 0.00022296 | 0.00022296 | 0.00022296 | 0.0 | 0.00 Modify | 1.3 | 1.3 | 1.3 | 0.0 | 0.93 Other | | 0.1584 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475687727139, Press = 1.75096133495484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36339.692 -36339.692 -36666.049 -36666.049 315.64063 315.64063 161076.55 161076.55 -45.740274 -45.740274 19000 -36332.174 -36332.174 -36659.632 -36659.632 316.70517 316.70517 161004.69 161004.69 449.09068 449.09068 Loop time of 138.989 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.608 hours/ns, 7.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.37 | 137.37 | 137.37 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.11 Output | 0.00022372 | 0.00022372 | 0.00022372 | 0.0 | 0.00 Modify | 1.2997 | 1.2997 | 1.2997 | 0.0 | 0.94 Other | | 0.1579 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455670582117, Press = 1.64779411038185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36332.174 -36332.174 -36659.632 -36659.632 316.70517 316.70517 161004.69 161004.69 449.09068 449.09068 20000 -36340.41 -36340.41 -36663.261 -36663.261 312.25021 312.25021 160914.09 160914.09 972.94853 972.94853 Loop time of 139.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.626 hours/ns, 7.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.43 | 137.43 | 137.43 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.11 Output | 0.00022733 | 0.00022733 | 0.00022733 | 0.0 | 0.00 Modify | 1.3023 | 1.3023 | 1.3023 | 0.0 | 0.94 Other | | 0.1598 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522762440792, Press = 1.45051508257897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36340.41 -36340.41 -36663.261 -36663.261 312.25021 312.25021 160914.09 160914.09 972.94853 972.94853 21000 -36340.011 -36340.011 -36662.04 -36662.04 311.45436 311.45436 160917.71 160917.71 865.22656 865.22656 Loop time of 139.034 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.620 hours/ns, 7.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.42 | 137.42 | 137.42 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.11 Output | 0.00028278 | 0.00028278 | 0.00028278 | 0.0 | 0.00 Modify | 1.3012 | 1.3012 | 1.3012 | 0.0 | 0.94 Other | | 0.1577 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494244258355, Press = -0.141243648342289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36340.011 -36340.011 -36662.04 -36662.04 311.45436 311.45436 160917.71 160917.71 865.22656 865.22656 22000 -36346.655 -36346.655 -36669.553 -36669.553 312.29498 312.29498 161028.11 161028.11 189.86889 189.86889 Loop time of 139.059 on 1 procs for 1000 steps with 8000 atoms Performance: 0.621 ns/day, 38.627 hours/ns, 7.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.44 | 137.44 | 137.44 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.11 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00| 0.00 Modify | 1.3081 | 1.3081 | 1.3081 | 0.0 | 0.94 Other | | 0.1589 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097175602839, Press = -1.61200438011335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36296.51 -36296.51 -36641.147 -36641.147 333.32006 333.32006 161244.46 161244.46 -618.59025 -618.59025 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 Loop time of 139.303 on 1 procs for 1000 steps with 8000 atoms Performance: 0.620 ns/day, 38.695 hours/ns, 7.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.67 | 137.67 | 137.67 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.12 Output | 0.00022383 | 0.00022383 | 0.00022383 | 0.0 | 0.00 Modify | 1.3069 | 1.3069 | 1.3069 | 0.0 | 0.94 Other | | 0.1591 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073340565827, Press = 2.00311888545708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.1335 678.1335 Loop time of 138.917 on 1 procs for 1000 steps with 8000 atoms Performance: 0.622 ns/day, 38.588 hours/ns, 7.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.29 | 137.29 | 137.29 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.12 Output | 0.00022567 | 0.00022567 | 0.00022567 | 0.0 | 0.00 Modify | 1.3074 | 1.3074 | 1.3074 | 0.0 | 0.94 Other | | 0.1582 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091285033426, Press = 0.643653469326776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.1335 678.1335 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.16373 -181.16373 Loop time of 135.818 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.727 hours/ns, 7.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.22 | 134.22 | 134.22 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.12 Output | 0.00021271 | 0.00021271 | 0.00021271 | 0.0 | 0.00 Modify | 1.28 | 1.28 | 1.28 | 0.0 | 0.94 Other | | 0.1562 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164261621938, Press = -0.371508169180077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.16373 -181.16373 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73295 338.73295 161228.87 161228.87 -610.33875 -610.33875 Loop time of 135.554 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.654 hours/ns, 7.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.96 | 133.96 | 133.96 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16041 | 0.16041 | 0.16041 | 0.0 | 0.12 Output | 0.00060289 | 0.00060289 | 0.00060289 | 0.0 | 0.00 Modify | 1.282 | 1.282 | 1.282 | 0.0 | 0.95 Other | | 0.1554 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152183520076, Press = 1.0859798197974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73295 338.73295 161228.87 161228.87 -610.33875 -610.33875 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48121 331.48121 161007.34 161007.34 716.85037 716.85037 Loop time of 135.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.683 hours/ns, 7.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.06 | 134.06 | 134.06 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.12 Output | 0.00021198 | 0.00021198 | 0.00021198 | 0.0 | 0.00 Modify | 1.2792 | 1.2792 | 1.2792 | 0.0 | 0.94 Other | | 0.1544 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082035138883, Press = 0.681619434907997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48121 331.48121 161007.34 161007.34 716.85037 716.85037 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12972 338.12972 161164.85 161164.85 -93.915201 -93.915201 Loop time of 135.837 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.732 hours/ns, 7.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.23 | 134.23 | 134.23 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.12 Output | 0.00022335 | 0.00022335 | 0.00022335 | 0.0 | 0.00 Modify | 1.2862 | 1.2862 | 1.2862 | 0.0 | 0.95 Other | | 0.1572 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086977879326, Press = -0.555169513503531 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12972 338.12972 161164.85 161164.85 -93.915201 -93.915201 29000 -36291.817 -36291.817 -36642.204 -36642.204 338.88171 338.88171 161226.56 161226.56 -544.52994 -544.52994 Loop time of 135.569 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.658 hours/ns, 7.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.97 | 133.97 | 133.97 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.12 Output | 0.00021165 | 0.00021165 | 0.00021165 | 0.0 | 0.00 Modify | 1.2788 | 1.2788 | 1.2788 | 0.0 | 0.94 Other | | 0.1549 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107470432621, Press = 0.81211672398095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36291.817 -36291.817 -36642.204 -36642.204 338.88171 338.88171 161226.56 161226.56 -544.52994 -544.52994 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99112 329.99112 161006.63 161006.63 703.20777 703.20777 Loop time of 136.019 on 1 procs for 1000 steps with 8000 atoms Performance: 0.635 ns/day, 37.783 hours/ns, 7.352 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.42 | 134.42 | 134.42 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15973 | 0.15973 | 0.15973 | 0.0 | 0.12 Output | 0.00021083 | 0.00021083 | 0.00021083 | 0.0 | 0.00 Modify | 1.2813 | 1.2813 | 1.2813 | 0.0 | 0.94 Other | | 0.157 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083686254442, Press = 0.731370428326851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99112 329.99112 161006.63 161006.63 703.20777 703.20777 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47501 335.47501 161144.8 161144.8 -38.37318 -38.37318 Loop time of 135.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.763 hours/ns, 7.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.35 | 134.35 | 134.35 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.12 Output | 0.00022386 | 0.00022386 | 0.00022386 | 0.0 | 0.00 Modify | 1.2818 | 1.2818 | 1.2818 | 0.0 | 0.94 Other | | 0.1562 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086177224087, Press = -0.424007923559475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47501 335.47501 161144.8 161144.8 -38.37318 -38.37318 32000 -36300.031 -36300.031 -36647.725 -36647.725 336.27623 336.27623 161209.66 161209.66 -442.47588 -442.47588 Loop time of 135.515 on 1 procs for 1000 steps with 8000 atoms Performance: 0.638 ns/day, 37.643 hours/ns, 7.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.92 | 133.92 | 133.92 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.12 Output | 0.00021103 | 0.00021103 | 0.00021103 | 0.0 | 0.00 Modify | 1.2761 | 1.2761 | 1.2761 | 0.0 | 0.94 Other | | 0.1569 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016374153401, Press = 0.523614387388909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36300.031 -36300.031 -36647.725 -36647.725 336.27623 336.27623 161209.66 161209.66 -442.47588 -442.47588 33000 -36294.546 -36294.546 -36639.275 -36639.275 333.40928 333.40928 161030.17 161030.17 653.63758 653.63758 Loop time of 135.671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.686 hours/ns, 7.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.08 | 134.08 | 134.08 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16014 | 0.16014 | 0.16014 | 0.0 | 0.12 Output | 0.00024664 | 0.00024664 | 0.00024664 | 0.0 | 0.00 Modify | 1.278 | 1.278 | 1.278 | 0.0 | 0.94 Other | | 0.1562 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033238521119, Press = 0.678901850474461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36294.546 -36294.546 -36639.275 -36639.275 333.40928 333.40928 161030.17 161030.17 653.63758 653.63758 34000 -36291.133 -36291.133 -36637.499 -36637.499 334.99188 334.99188 161169.36 161169.36 -192.11934 -192.11934 Loop time of 135.683 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.690 hours/ns, 7.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.09 | 134.09 | 134.09 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.12 Output | 0.00022547 | 0.00022547 | 0.00022547 | 0.0 | 0.00 Modify | 1.2783 | 1.2783 | 1.2783 | 0.0 | 0.94 Other | | 0.1559 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056251808396, Press = -0.678071931604254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36291.133 -36291.133 -36637.499 -36637.499 334.99188 334.99188 161169.36 161169.36 -192.11934 -192.11934 35000 -36299.495 -36299.495 -36639.135 -36639.135 328.487 328.487 161286.28 161286.28 -912.6063 -912.6063 Loop time of 135.747 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.708 hours/ns, 7.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.15 | 134.15 | 134.15 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.12 Output | 0.00031849 | 0.00031849 | 0.00031849 | 0.0 | 0.00 Modify | 1.2808 | 1.2808 | 1.2808 | 0.0 | 0.94 Other | | 0.1564 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097665504438, Press = 0.736291653034305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36299.495 -36299.495 -36639.135 -36639.135 328.487 328.487 161286.28 161286.28 -912.6063 -912.6063 36000 -36297.181 -36297.181 -36639.932 -36639.932 331.49634 331.49634 161045.16 161045.16 526.82999 526.82999 Loop time of 135.722 on 1 procs for 1000 steps with 8000 atoms Performance: 0.637 ns/day, 37.701 hours/ns, 7.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.13 | 134.13 | 134.13 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.12 Output | 0.00021173 | 0.00021173 | 0.00021173 | 0.0 | 0.00 Modify | 1.279 | 1.279 | 1.279 | 0.0 | 0.94 Other | | 0.1556 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080882597158, Press = 0.603444598855915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36297.181 -36297.181 -36639.932 -36639.932 331.49634 331.49634 161045.16 161045.16 526.82999 526.82999 37000 -36295.514 -36295.514 -36642.178 -36642.178 335.28103 335.28103 161103.3 161103.3 209.28027 209.28027 Loop time of 136.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.635 ns/day, 37.783 hours/ns, 7.352 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.42 | 134.42 | 134.42 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.12 Output | 0.00021376 | 0.00021376 | 0.00021376 | 0.0 | 0.00 Modify | 1.2806 | 1.2806 | 1.2806 | 0.0 | 0.94 Other | | 0.1564 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 161134.520849681 LAMMPS calculation completed