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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0 -71.537248 0) to (41.30205 71.537248 7.0148043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3541615 6.4200095 7.0148043 Created 1248 atoms using lattice units in orthogonal box = (0 -71.537248 0) to (41.30205 71.537248 7.0148043) create_atoms CPU = 0.007 seconds 1248 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3541615 6.4200095 7.0148043 Created 1252 atoms using lattice units in orthogonal box = (0 -71.537248 0) to (41.30205 71.537248 7.0148043) create_atoms CPU = 0.007 seconds 1252 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2500 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_262519520678_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.697 | 5.697 | 5.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7447.0694 0 -7447.0694 40501.132 118 0 -8360.03 0 -8360.03 4000.8829 Loop time of 60.9938 on 1 procs for 118 steps with 2500 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 = -7447.0693770772 -8360.02244186744 -8360.02999703501 Force two-norm initial, final = 935.11544 0.25614247 Force max component initial, final = 195.95741 0.028757474 Final line search alpha, max atom move = 1 0.028757474 Iterations, force evaluations = 118 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.753 | 60.753 | 60.753 | 0.0 | 99.61 Neigh | 0.13935 | 0.13935 | 0.13935 | 0.0 | 0.23 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05782 | | | 0.09 Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8456 ave 8456 max 8456 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: 202336 ave 202336 max 202336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202336 Ave neighs/atom = 80.9344 Neighbor list builds = 4 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.696 | 5.696 | 5.696 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -8360.03 0 -8360.03 4000.8829 41452.373 126 0 -8360.6019 0 -8360.6019 14.823666 41663.697 Loop time of 2.69689 on 1 procs for 8 steps with 2500 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 = -8360.02999703505 -8360.60172909602 -8360.60191127554 Force two-norm initial, final = 202.9276 1.5352939 Force max component initial, final = 181.12194 1.4567478 Final line search alpha, max atom move = 0.00031279994 0.00045567063 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6529 | 2.6529 | 2.6529 | 0.0 | 98.37 Neigh | 0.03327 | 0.03327 | 0.03327 | 0.0 | 1.23 Comm | 0.002225 | 0.002225 | 0.002225 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008521 | | | 0.32 Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8384 ave 8384 max 8384 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: 197656 ave 197656 max 197656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197656 Ave neighs/atom = 79.0624 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.945 | 5.945 | 5.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8360.6019 0 -8360.6019 14.823666 Loop time of 6.515e-06 on 1 procs for 0 steps with 2500 atoms 230.2% 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 | | 6.515e-06 | | |100.00 Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8384 ave 8384 max 8384 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: 197784 ave 197784 max 197784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197784 Ave neighs/atom = 79.1136 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.945 | 5.945 | 5.945 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 -8360.6019 -8360.6019 41.260852 144.074 7.008644 14.823666 14.823666 -11.855055 56.410547 -0.084494471 2.5107057 1122.04 Loop time of 6.595e-06 on 1 procs for 0 steps with 2500 atoms 303.3% 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 | | 6.595e-06 | | |100.00 Nlocal: 2500 ave 2500 max 2500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8384 ave 8384 max 8384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98892 ave 98892 max 98892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197784 ave 197784 max 197784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197784 Ave neighs/atom = 79.1136 Neighbor list builds = 0 Dangerous builds = 0 2500 -8360.60191127553 eV 2.51070572228609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:05