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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0 -37.272939 0) to (45.649841 37.272939 7.7162314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2171247 4.792235 5.1441543 Created 836 atoms using lattice units in orthogonal box = (0 -37.272939 0) to (45.649841 37.272939 7.7162314) create_atoms CPU = 0.001 seconds 836 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2171247 4.792235 5.1441543 Created 842 atoms using lattice units in orthogonal box = (0 -37.272939 0) to (45.649841 37.272939 7.7162314) create_atoms CPU = 0.001 seconds 842 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 = 10 16 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 = 1670 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 = 10 16 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) = 6.346 | 6.346 | 6.346 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9328.1331 0 -9328.1331 145313.57 152 0 -11280.019 0 -11280.019 6066.4298 Loop time of 3.67783 on 1 procs for 152 steps with 1670 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9328.13306944597 -11280.0089798462 -11280.018911849 Force two-norm initial, final = 2134.8516 0.41428386 Force max component initial, final = 343.80817 0.12192842 Final line search alpha, max atom move = 0.73535304 0.089660435 Iterations, force evaluations = 152 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6383 | 3.6383 | 3.6383 | 0.0 | 98.93 Neigh | 0.020369 | 0.020369 | 0.020369 | 0.0 | 0.55 Comm | 0.010794 | 0.010794 | 0.010794 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008338 | | | 0.23 Nlocal: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865 ave 8865 max 8865 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: 427704 ave 427704 max 427704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427704 Ave neighs/atom = 256.11018 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 = 10 16 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 : 152 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) = 6.347 | 6.347 | 6.347 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152 0 -11280.019 0 -11280.019 6066.4298 26258.393 155 0 -11280.172 0 -11280.172 -2.8374187 26321.051 Loop time of 0.0770965 on 1 procs for 3 steps with 1670 atoms 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11280.018911849 -11280.1677119584 -11280.1716434117 Force two-norm initial, final = 180.10819 0.55387769 Force max component initial, final = 141.733 0.21511048 Final line search alpha, max atom move = 4.3558943e-05 9.3699849e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076093 | 0.076093 | 0.076093 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019245 | 0.00019245 | 0.00019245 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008115 | | | 1.05 Nlocal: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873 ave 8873 max 8873 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: 428088 ave 428088 max 428088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428088 Ave neighs/atom = 256.34012 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 = 10 16 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) = 6.485 | 6.485 | 6.485 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11280.172 0 -11280.172 -2.8374187 Loop time of 6.81e-07 on 1 procs for 0 steps with 1670 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873 ave 8873 max 8873 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: 427660 ave 427660 max 427660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427660 Ave neighs/atom = 256.08383 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 = 10 16 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) = 6.485 | 6.485 | 6.485 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 -11280.172 -11280.172 45.65364 74.683081 7.7197918 -2.8374187 -2.8374187 -13.09498 -6.1872994 10.770023 2.4050504 2112.7726 Loop time of 5.51e-07 on 1 procs for 0 steps with 1670 atoms 363.0% 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 | | 5.51e-07 | | |100.00 Nlocal: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213830 ave 213830 max 213830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427660 ave 427660 max 427660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427660 Ave neighs/atom = 256.08383 Neighbor list builds = 0 Dangerous builds = 0 1670 -11280.1716434117 eV 2.40505039677813 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04