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 = 4.065 4.065 4.065 Created orthogonal box = (0 -50.116686 0) to (17.718924 50.116686 5.7487782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5280247 5.2754406 5.7487782 Created 304 atoms using lattice units in orthogonal box = (0 -50.116686 0) to (17.718924 50.116686 5.7487782) create_atoms CPU = 0.000 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5280247 5.2754406 5.7487782 Created 306 atoms using lattice units in orthogonal box = (0 -50.116686 0) to (17.718924 50.116686 5.7487782) create_atoms CPU = 0.000 seconds 306 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 23 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 610 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_173248269481_000#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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 4.934 | 4.934 | 4.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1913.7563 0 -1913.7563 144937.35 104 0 -2316.0206 0 -2316.0206 14738.053 Loop time of 0.510108 on 1 procs for 104 steps with 610 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 = -1913.75625054038 -2316.01842743777 -2316.0205949133 Force two-norm initial, final = 515.42501 0.14814973 Force max component initial, final = 188.48184 0.027340796 Final line search alpha, max atom move = 1 0.027340796 Iterations, force evaluations = 104 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49016 | 0.49016 | 0.49016 | 0.0 | 96.09 Neigh | 0.014244 | 0.014244 | 0.014244 | 0.0 | 2.79 Comm | 0.0037314 | 0.0037314 | 0.0037314 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00197 | | | 0.39 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 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: 106620 ave 106620 max 106620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106620 Ave neighs/atom = 174.78689 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.936 | 4.936 | 4.936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -2316.0206 0 -2316.0206 14738.053 10209.988 115 0 -2316.5521 0 -2316.5521 -51.199821 10292.589 Loop time of 0.040268 on 1 procs for 11 steps with 610 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 = -2316.0205949133 -2316.5518209461 -2316.55213066154 Force two-norm initial, final = 166.87415 2.2233451 Force max component initial, final = 123.85206 1.7770129 Final line search alpha, max atom move = 0.016997022 0.030203928 Iterations, force evaluations = 11 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038933 | 0.038933 | 0.038933 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027938 | 0.00027938 | 0.00027938 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001055 | | | 2.62 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5496 ave 5496 max 5496 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: 106572 ave 106572 max 106572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106572 Ave neighs/atom = 174.7082 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2316.5521 0 -2316.5521 -51.199821 Loop time of 6.02e-07 on 1 procs for 0 steps with 610 atoms 166.1% 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 | | 6.02e-07 | | |100.00 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478 ave 5478 max 5478 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: 106268 ave 106268 max 106268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106268 Ave neighs/atom = 174.20984 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.13 | 5.13 | 5.13 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 -2316.5521 -2316.5521 17.700007 101.21236 5.7453653 -51.199821 -51.199821 -276.32004 -64.636465 187.35704 2.7047522 573.99569 Loop time of 1.322e-06 on 1 procs for 0 steps with 610 atoms 378.2% 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 | | 1.322e-06 | | |100.00 Nlocal: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5478 ave 5478 max 5478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53134 ave 53134 max 53134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106268 ave 106268 max 106268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106268 Ave neighs/atom = 174.20984 Neighbor list builds = 0 Dangerous builds = 0 610 -2316.55213066154 eV 2.70475217772184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00