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 = 4.08 4.08 4.08 Created orthogonal box = (0 -47.580567 0) to (16.822271 47.580567 5.7699913) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9268174 6.9971423 5.7699913 Created 272 atoms using lattice units in orthogonal box = (0 -47.580567 0) to (16.822271 47.580567 5.7699913) create_atoms CPU = 0.000 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9268174 6.9971423 5.7699913 Created 274 atoms using lattice units in orthogonal box = (0 -47.580567 0) to (16.822271 47.580567 5.7699913) create_atoms CPU = 0.000 seconds 274 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 24 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 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 546 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_112077942578_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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1427.943 0 -1427.943 67312.065 40 0 -1550.1741 0 -1550.1741 5724.2531 Loop time of 0.810085 on 1 procs for 40 steps with 546 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 = -1427.94297921651 -1550.17410209223 -1550.1741288657 Force two-norm initial, final = 324.60208 0.56360992 Force max component initial, final = 106.63991 0.18641066 Final line search alpha, max atom move = 0.551924 0.10288452 Iterations, force evaluations = 40 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8081 | 0.8081 | 0.8081 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001253 | 0.001253 | 0.001253 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007338 | | | 0.09 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4191 ave 4191 max 4191 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: 76496 ave 76496 max 76496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76496 Ave neighs/atom = 140.10256 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1550.1741 0 -1550.1741 5724.2531 9236.7544 47 0 -1550.3295 0 -1550.3295 -116.06493 9289.2696 Loop time of 0.1044 on 1 procs for 7 steps with 546 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1550.1741288657 -1550.32935671123 -1550.32948537625 Force two-norm initial, final = 63.283302 1.4100951 Force max component initial, final = 54.980517 0.7915493 Final line search alpha, max atom move = 0.0011152081 0.00088274216 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10346 | 0.10346 | 0.10346 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020499 | 0.00020499 | 0.00020499 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007322 | | | 0.70 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4292 ave 4292 max 4292 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: 75860 ave 75860 max 75860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75860 Ave neighs/atom = 138.93773 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.706 | 4.706 | 4.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1550.3295 0 -1550.3295 -116.06493 Loop time of 7.31e-07 on 1 procs for 0 steps with 546 atoms 136.8% 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 | | 7.31e-07 | | |100.00 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4296 ave 4296 max 4296 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: 75712 ave 75712 max 75712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75712 Ave neighs/atom = 138.66667 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 4.706 | 4.706 | 4.706 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 -1550.3295 -1550.3295 16.838132 95.701568 5.7645926 -116.06493 -116.06493 -112.31688 -137.29863 -98.579282 2.6340184 381.48187 Loop time of 5.11e-07 on 1 procs for 0 steps with 546 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4296 ave 4296 max 4296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37856 ave 37856 max 37856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75712 ave 75712 max 75712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75712 Ave neighs/atom = 138.66667 Neighbor list builds = 0 Dangerous builds = 0 546 -1550.32948537625 eV 2.63401841300469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00