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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0 -37.002995 0) to (18.501497 37.002995 3.6284422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2695763 4.2695763 3.6284422 Created 207 atoms using lattice units in orthogonal box = (0 -37.002995 0) to (18.501497 37.002995 3.6284422) create_atoms CPU = 0.000 seconds 207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2695763 4.2695763 3.6284422 Created 209 atoms using lattice units in orthogonal box = (0 -37.002995 0) to (18.501497 37.002995 3.6284422) create_atoms CPU = 0.000 seconds 209 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 = 4 16 1 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 0 atoms, new total = 416 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 = 4 16 1 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) = 4.907 | 4.907 | 4.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1599.0827 0 -1599.0827 93982.042 177 0 -1736.5061 0 -1736.5061 -1283.4738 Loop time of 1.26588 on 1 procs for 177 steps with 416 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 = -1599.08272726772 -1736.50442935892 -1736.50614275206 Force two-norm initial, final = 376.48373 0.13779915 Force max component initial, final = 148.66655 0.030297168 Final line search alpha, max atom move = 1 0.030297168 Iterations, force evaluations = 177 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 98.52 Neigh | 0.006502 | 0.006502 | 0.006502 | 0.0 | 0.51 Comm | 0.0089794 | 0.0089794 | 0.0089794 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003197 | | | 0.25 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6505 ave 6505 max 6505 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: 138024 ave 138024 max 138024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138024 Ave neighs/atom = 331.78846 Neighbor list builds = 2 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 = 4 16 1 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 : 177 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) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177 0 -1736.5061 0 -1736.5061 -1283.4738 4968.1414 611 0 -1751.0918 0 -1751.0918 845.53186 4924.1907 Loop time of 1.87223 on 1 procs for 434 steps with 416 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1736.50614275206 -1751.09008413262 -1751.09177806624 Force two-norm initial, final = 172.57512 5.390782 Force max component initial, final = 136.41191 3.2218216 Final line search alpha, max atom move = 0.00060674373 0.0019548201 Iterations, force evaluations = 434 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8109 | 1.8109 | 1.8109 | 0.0 | 96.72 Neigh | 0.0085436 | 0.0085436 | 0.0085436 | 0.0 | 0.46 Comm | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04077 | | | 2.18 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6352 ave 6352 max 6352 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: 138102 ave 138102 max 138102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138102 Ave neighs/atom = 331.97596 Neighbor list builds = 3 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 = 4 15 1 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1751.0918 0 -1751.0918 845.53186 Loop time of 8.41e-07 on 1 procs for 0 steps with 416 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 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: 138478 ave 138478 max 138478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138478 Ave neighs/atom = 332.87981 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 = 4 15 1 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) = 5.043 | 5.043 | 5.043 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 -1751.0918 -1751.0918 17.188092 72.970533 3.9260848 845.53186 845.53186 973.86279 835.13785 727.59494 2.2825967 385.42182 Loop time of 7.31e-07 on 1 procs for 0 steps with 416 atoms 273.6% 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: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69239 ave 69239 max 69239 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138478 ave 138478 max 138478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138478 Ave neighs/atom = 332.87981 Neighbor list builds = 0 Dangerous builds = 0 416 -1751.09177806624 eV 2.28259666981424 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03