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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 -51.796803 0) to (25.898402 51.796803 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.685015 5.685015 4.0446508 Created 327 atoms using lattice units in orthogonal box = (0 -51.796803 0) to (25.898402 51.796803 4.0446508) create_atoms CPU = 0.002 seconds 327 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.685015 5.685015 4.0446508 Created 329 atoms using lattice units in orthogonal box = (0 -51.796803 0) to (25.898402 51.796803 4.0446508) create_atoms CPU = 0.001 seconds 329 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 8 31 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 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 656 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_127847080751_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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2138.7784 0 -2138.7784 18780.115 64 0 -2199.0421 0 -2199.0421 2583.2953 Loop time of 6.33171 on 1 procs for 64 steps with 656 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 = -2138.77837073783 -2199.04038343895 -2199.04209918844 Force two-norm initial, final = 86.40967 0.11139753 Force max component initial, final = 17.489032 0.0282698 Final line search alpha, max atom move = 1 0.0282698 Iterations, force evaluations = 64 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3002 | 6.3002 | 6.3002 | 0.0 | 99.50 Neigh | 0.0085418 | 0.0085418 | 0.0085418 | 0.0 | 0.13 Comm | 0.011722 | 0.011722 | 0.011722 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01129 | | | 0.18 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 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: 50852 ave 50852 max 50852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50852 Ave neighs/atom = 77.518293 Neighbor list builds = 1 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -2199.0421 0 -2199.0421 2583.2953 10851.429 70 0 -2199.1196 0 -2199.1196 22.028524 10886.27 Loop time of 0.445045 on 1 procs for 6 steps with 656 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 = -2199.04209918845 -2199.11946266464 -2199.11958861332 Force two-norm initial, final = 36.336805 0.54668612 Force max component initial, final = 33.677088 0.35203631 Final line search alpha, max atom move = 0.0005982692 0.00021061248 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44164 | 0.44164 | 0.44164 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073387 | 0.00073387 | 0.00073387 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002671 | | | 0.60 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4395 ave 4395 max 4395 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: 50802 ave 50802 max 50802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50802 Ave neighs/atom = 77.442073 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.7 | 4.7 | 4.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2199.1196 0 -2199.1196 22.028524 Loop time of 6.134e-06 on 1 procs for 0 steps with 656 atoms 228.2% 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 | | 6.134e-06 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4395 ave 4395 max 4395 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: 50792 ave 50792 max 50792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50792 Ave neighs/atom = 77.426829 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 4.7 | 4.7 | 4.7 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 -2199.1196 -2199.1196 25.895531 104.10869 4.0380092 22.028524 22.028524 47.318784 52.068221 -33.301433 2.5554596 187.53372 Loop time of 7.137e-06 on 1 procs for 0 steps with 656 atoms 252.2% 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 | | 7.137e-06 | | |100.00 Nlocal: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4395 ave 4395 max 4395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25396 ave 25396 max 25396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50792 ave 50792 max 50792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50792 Ave neighs/atom = 77.426829 Neighbor list builds = 0 Dangerous builds = 0 656 -2199.11958861332 eV 2.55545964179889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07