LAMMPS (23 Jun 2022) 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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0 -35.568406 0) to (17.784203 35.568406 3.3024436) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2927386 4.2927386 3.3024436 Created 116 atoms using lattice units in orthogonal box = (0 -35.568406 0) to (17.784203 35.568406 3.3024436) create_atoms CPU = 0.001 seconds 116 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2927386 4.2927386 3.3024436 Created 117 atoms using lattice units in orthogonal box = (0 -35.568406 0) to (17.784203 35.568406 3.3024436) create_atoms CPU = 0.001 seconds 117 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 2 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 233 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_072689718616_002#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1671.9263 0 -1671.9263 47218.087 27 0 -1727.5268 0 -1727.5268 21072.002 Loop time of 0.803246 on 1 procs for 27 steps with 233 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1671.92625204762 -1727.52559003214 -1727.52681328103 Force two-norm initial, final = 101.95074 0.1315313 Force max component initial, final = 47.048056 0.037402914 Final line search alpha, max atom move = 1 0.037402914 Iterations, force evaluations = 27 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79877 | 0.79877 | 0.79877 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023819 | 0.0023819 | 0.0023819 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002095 | | | 0.26 Nlocal: 233 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2172 ave 2172 max 2172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13746 ave 13746 max 13746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13746 Ave neighs/atom = 58.995708 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -1727.5268 0 -1727.5268 21072.002 4177.9593 47 0 -1728.5666 0 -1728.5666 325.43281 4221.4381 Loop time of 0.404832 on 1 procs for 20 steps with 233 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1727.52681328103 -1728.56633795979 -1728.56657498749 Force two-norm initial, final = 123.74312 1.8372425 Force max component initial, final = 118.72336 1.2225771 Final line search alpha, max atom move = 0.004396403 0.0053749414 Iterations, force evaluations = 20 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39686 | 0.39686 | 0.39686 | 0.0 | 98.03 Neigh | 0.0026416 | 0.0026416 | 0.0026416 | 0.0 | 0.65 Comm | 0.0012192 | 0.0012192 | 0.0012192 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004115 | | | 1.02 Nlocal: 233 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14300 ave 14300 max 14300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14300 Ave neighs/atom = 61.373391 Neighbor list builds = 1 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1728.5666 0 -1728.5666 325.43281 Loop time of 6.435e-06 on 1 procs for 0 steps with 233 atoms 217.6% 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 | | 6.435e-06 | | |100.00 Nlocal: 233 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 61.11588 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.572 | 4.572 | 4.572 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 -1728.5666 -1728.5666 17.797987 72.453658 3.2736272 325.43281 325.43281 57.494133 472.59823 446.20607 2.6150102 255.72505 Loop time of 6.755e-06 on 1 procs for 0 steps with 233 atoms 222.1% 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 | | 6.755e-06 | | |100.00 Nlocal: 233 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2157 ave 2157 max 2157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14240 Ave neighs/atom = 61.11588 Neighbor list builds = 0 Dangerous builds = 0 233 -1728.56657498749 eV 2.61501023534396 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01