LAMMPS (2 Aug 2023 - Update 1) 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 = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 -40.738679 0) to (28.806596 40.738679 5.543832) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4014658 5.2809399 5.543832 Created 432 atoms using lattice units in orthogonal box = (0 -40.738679 0) to (28.806596 40.738679 5.543832) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4014658 5.2809399 5.543832 Created 440 atoms using lattice units in orthogonal box = (0 -40.738679 0) to (28.806596 40.738679 5.543832) create_atoms CPU = 0.000 seconds 440 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 17 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 864 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.394 | 5.394 | 5.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4913.6384 0 -4913.6384 27909.745 44 0 -4972.1245 0 -4972.1245 17293.278 Loop time of 0.564743 on 1 procs for 44 steps with 864 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4913.63838375115 -4972.11986065988 -4972.12451826141 Force two-norm initial, final = 60.118589 0.20147681 Force max component initial, final = 7.8346746 0.013826054 Final line search alpha, max atom move = 1 0.013826054 Iterations, force evaluations = 44 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55326 | 0.55326 | 0.55326 | 0.0 | 97.97 Neigh | 0.0069221 | 0.0069221 | 0.0069221 | 0.0 | 1.23 Comm | 0.0027931 | 0.0027931 | 0.0027931 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001763 | | | 0.31 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 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: 215104 ave 215104 max 215104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215104 Ave neighs/atom = 248.96296 Neighbor list builds = 1 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -4972.1245 0 -4972.1245 17293.278 13011.847 56 0 -4973.1346 0 -4973.1346 -366.95203 13093.178 Loop time of 0.0950346 on 1 procs for 12 steps with 864 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4972.12451826142 -4973.13322151237 -4973.13455894768 Force two-norm initial, final = 264.39292 5.2966281 Force max component initial, final = 224.70424 3.4025327 Final line search alpha, max atom move = 0.00021023929 0.00071534604 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092854 | 0.092854 | 0.092854 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042905 | 0.00042905 | 0.00042905 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001751 | | | 1.84 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 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: 214768 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 248.57407 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4973.1346 0 -4973.1346 -366.95203 Loop time of 1.503e-06 on 1 procs for 0 steps with 864 atoms 731.9% 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 | | 1.503e-06 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 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: 213936 ave 213936 max 213936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213936 Ave neighs/atom = 247.61111 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.531 | 5.531 | 5.531 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 -4973.1346 -4973.1346 28.720597 82.4116 5.5317589 -366.95203 -366.95203 -410.77478 -274.62936 -415.45194 2.6166594 882.36164 Loop time of 7.21e-07 on 1 procs for 0 steps with 864 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106968 ave 106968 max 106968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213936 ave 213936 max 213936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213936 Ave neighs/atom = 247.61111 Neighbor list builds = 0 Dangerous builds = 0 864 -4973.13455894768 eV 2.61665939176649 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01