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 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -32.641843 0.0000000) to (23.081269 32.641843 4.4419922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1291708 4.2313500 4.4419922 Created 216 atoms using lattice units in orthogonal box = (0.0000000 -32.641843 0.0000000) to (23.081269 32.641843 4.4419922) create_atoms CPU = 0.001 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1291708 4.2313500 4.4419922 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -32.641843 0.0000000) to (23.081269 32.641843 4.4419922) create_atoms CPU = 0.000 seconds 218 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 12 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 430 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_666830945336_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.923 | 4.923 | 4.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1297.1198 0 -1297.1198 398271.6 456 0 -2897.21 0 -2897.21 3989.7815 Loop time of 8.07524 on 1 procs for 456 steps with 430 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1297.11981832387 -2897.20750138719 -2897.21003341851 Force two-norm initial, final = 3101.0441 0.30065318 Force max component initial, final = 1051.0139 0.060404787 Final line search alpha, max atom move = 0.45535347 0.027505530 Iterations, force evaluations = 456 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8137 | 7.8137 | 7.8137 | 0.0 | 96.76 Neigh | 0.17878 | 0.17878 | 0.17878 | 0.0 | 2.21 Comm | 0.055061 | 0.055061 | 0.055061 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0277 | | | 0.34 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136.00 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175154.0 ave 175154 max 175154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175154 Ave neighs/atom = 407.33488 Neighbor list builds = 14 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.925 | 4.925 | 4.925 Mbytes Step Temp E_pair E_mol TotEng Press Volume 456 0 -2897.21 0 -2897.21 3989.7815 6693.3284 479 0 -2904.2908 0 -2904.2908 -154.70927 6692.2111 Loop time of 0.251048 on 1 procs for 23 steps with 430 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2897.2100334185 -2904.28976831752 -2904.29083156289 Force two-norm initial, final = 512.64556 4.1688864 Force max component initial, final = 431.73888 1.7793816 Final line search alpha, max atom move = 0.00047321474 0.00084202962 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23226 | 0.23226 | 0.23226 | 0.0 | 92.52 Neigh | 0.01068 | 0.01068 | 0.01068 | 0.0 | 4.25 Comm | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00646 | | | 2.57 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178.00 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176722.0 ave 176722 max 176722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176722 Ave neighs/atom = 410.98140 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 5.063 | 5.063 | 5.063 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2904.2908 0 -2904.2908 -154.70927 Loop time of 2.438e-06 on 1 procs for 0 steps with 430 atoms 123.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.438e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178.00 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176744.0 ave 176744 max 176744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176744 Ave neighs/atom = 411.03256 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 5.063 | 5.063 | 5.063 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2904.2908 -2904.2908 22.911195 64.333536 4.5402992 -154.70927 -154.70927 -422.86125 391.01267 -432.27922 2.5256913 3604.2439 Loop time of 2.888e-06 on 1 procs for 0 steps with 430 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.888e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178.00 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88372.0 ave 88372 max 88372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176744.0 ave 176744 max 176744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176744 Ave neighs/atom = 411.03256 Neighbor list builds = 0 Dangerous builds = 0 430 -2904.29083156289 eV 2.52569134660694 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08