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 -69.43973 0) to (34.719865 69.43973 4.9101304) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5551784 5.5551784 4.9101304 Created 400 atoms using lattice units in orthogonal box = (0 -69.43973 0) to (34.719865 69.43973 4.9101304) create_atoms CPU = 0.000 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5551784 5.5551784 4.9101304 Created 402 atoms using lattice units in orthogonal box = (0 -69.43973 0) to (34.719865 69.43973 4.9101304) create_atoms CPU = 0.000 seconds 402 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 = 9 36 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 2 atoms, new total = 800 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 = 9 36 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) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1479.145 0 -1479.145 64038.29 95 0 -1620.6882 0 -1620.6882 1432.421 Loop time of 0.172683 on 1 procs for 95 steps with 800 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1479.14498321226 -1620.68666855051 -1620.68815784125 Force two-norm initial, final = 267.04546 0.074582214 Force max component initial, final = 91.497025 0.014832717 Final line search alpha, max atom move = 1 0.014832717 Iterations, force evaluations = 95 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1634 | 0.1634 | 0.1634 | 0.0 | 94.63 Neigh | 0.0042415 | 0.0042415 | 0.0042415 | 0.0 | 2.46 Comm | 0.0030255 | 0.0030255 | 0.0030255 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002011 | | | 1.16 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001 ave 5001 max 5001 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: 58280 ave 58280 max 58280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58280 Ave neighs/atom = 72.85 Neighbor list builds = 2 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 = 9 36 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -1620.6882 0 -1620.6882 1432.421 23676.041 101 0 -1620.7394 0 -1620.7394 -25.290137 23760.534 Loop time of 0.0108144 on 1 procs for 6 steps with 800 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1620.68815784125 -1620.73915369992 -1620.73935706189 Force two-norm initial, final = 37.150397 1.3193984 Force max component initial, final = 25.098709 1.2235755 Final line search alpha, max atom move = 0.00050144249 0.00061355273 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099867 | 0.0099867 | 0.0099867 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017497 | 0.00017497 | 0.00017497 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006528 | | | 6.04 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5007 ave 5007 max 5007 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: 58896 ave 58896 max 58896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58896 Ave neighs/atom = 73.62 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 = 9 36 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) = 4.741 | 4.741 | 4.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1620.7394 0 -1620.7394 -25.290137 Loop time of 8.32e-07 on 1 procs for 0 steps with 800 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5007 ave 5007 max 5007 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: 57304 ave 57304 max 57304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57304 Ave neighs/atom = 71.63 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 = 9 36 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) = 4.741 | 4.741 | 4.741 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 -1620.7394 -1620.7394 34.775465 139.41188 4.900986 -25.290137 -25.290137 -19.727695 26.209514 -82.35223 3.1435677 583.43914 Loop time of 4.41e-07 on 1 procs for 0 steps with 800 atoms 453.5% 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 | | 4.41e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5007 ave 5007 max 5007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28652 ave 28652 max 28652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57304 ave 57304 max 57304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57304 Ave neighs/atom = 71.63 Neighbor list builds = 0 Dangerous builds = 0 800 -1620.73935706189 eV 3.14356774699575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00