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 = 4.9101304 4.9101304 4.9101304 Created orthogonal box = (0 -74.788878 0) to (37.394439 74.788878 4.9101304) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4473171 6.4473171 4.9101304 Created 464 atoms using lattice units in orthogonal box = (0 -74.788878 0) to (37.394439 74.788878 4.9101304) create_atoms CPU = 0.000 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4473171 6.4473171 4.9101304 Created 466 atoms using lattice units in orthogonal box = (0 -74.788878 0) to (37.394439 74.788878 4.9101304) create_atoms CPU = 0.000 seconds 466 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 39 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 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 930 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_119135752160_005#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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1781.185 0 -1781.185 46586.693 31 0 -1883.3787 0 -1883.3787 2660.0068 Loop time of 0.0623971 on 1 procs for 31 steps with 930 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1781.18497688578 -1883.3769744666 -1883.37865688302 Force two-norm initial, final = 164.08697 0.079943967 Force max component initial, final = 49.937309 0.022247247 Final line search alpha, max atom move = 1 0.022247247 Iterations, force evaluations = 31 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060716 | 0.060716 | 0.060716 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093594 | 0.00093594 | 0.00093594 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007448 | | | 1.19 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 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: 72124 ave 72124 max 72124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72124 Ave neighs/atom = 77.552688 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -1883.3787 0 -1883.3787 2660.0068 27464.207 42 0 -1883.6057 0 -1883.6057 -11.66899 27624.547 Loop time of 0.0192392 on 1 procs for 11 steps with 930 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1883.37865688302 -1883.60523011853 -1883.60566432251 Force two-norm initial, final = 81.876111 1.2761034 Force max component initial, final = 63.052974 1.1341964 Final line search alpha, max atom move = 0.00033273728 0.00037738944 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015663 | 0.015663 | 0.015663 | 0.0 | 81.41 Neigh | 0.002266 | 0.002266 | 0.002266 | 0.0 | 11.78 Comm | 0.00028505 | 0.00028505 | 0.00028505 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001025 | | | 5.33 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4874 ave 4874 max 4874 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: 68752 ave 68752 max 68752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68752 Ave neighs/atom = 73.926882 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.767 | 4.767 | 4.767 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1883.6057 0 -1883.6057 -11.66899 Loop time of 5.71e-07 on 1 procs for 0 steps with 930 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4874 ave 4874 max 4874 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: 68076 ave 68076 max 68076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68076 Ave neighs/atom = 73.2 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.767 | 4.767 | 4.767 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 -1883.6057 -1883.6057 37.324779 151.02152 4.9007109 -11.66899 -11.66899 -0.69724485 31.345536 -65.65526 3.129168 781.8316 Loop time of 4.51e-07 on 1 procs for 0 steps with 930 atoms 443.5% 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 | | 4.51e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4874 ave 4874 max 4874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34038 ave 34038 max 34038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68076 ave 68076 max 68076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68076 Ave neighs/atom = 73.2 Neighbor list builds = 0 Dangerous builds = 0 930 -1883.60566432251 eV 3.1291679501979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00