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 -53.829587 0) to (26.914793 53.829587 3.1501383) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0556538 4.0556538 3.1501383 Created 292 atoms using lattice units in orthogonal box = (0 -53.829587 0) to (26.914793 53.829587 3.1501383) create_atoms CPU = 0.000 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0556538 4.0556538 3.1501383 Created 293 atoms using lattice units in orthogonal box = (0 -53.829587 0) to (26.914793 53.829587 3.1501383) create_atoms CPU = 0.000 seconds 293 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 22 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 = 585 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 22 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) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3817.422 0 -3817.422 49118.249 30 0 -3962.3927 0 -3962.3927 21216.374 Loop time of 0.20993 on 1 procs for 30 steps with 585 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3817.42202857445 -3962.38945200453 -3962.39267750355 Force two-norm initial, final = 344.32292 0.17319961 Force max component initial, final = 163.31472 0.058281264 Final line search alpha, max atom move = 0.55826244 0.032536241 Iterations, force evaluations = 30 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20793 | 0.20793 | 0.20793 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006205 | | | 0.30 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 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: 150936 ave 150936 max 150936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150936 Ave neighs/atom = 258.01026 Neighbor list builds = 0 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 22 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 : 30 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -3962.3927 0 -3962.3927 21216.374 9127.9176 42 0 -3963.5918 0 -3963.5918 98.923409 9203.0292 Loop time of 0.0657508 on 1 procs for 12 steps with 585 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 = -3962.39267750355 -3963.59176467899 -3963.59180455448 Force two-norm initial, final = 254.23595 1.2163983 Force max component initial, final = 237.36712 0.73722665 Final line search alpha, max atom move = 0.0015718178 0.001158786 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060545 | 0.060545 | 0.060545 | 0.0 | 92.08 Neigh | 0.0032118 | 0.0032118 | 0.0032118 | 0.0 | 4.88 Comm | 0.00045556 | 0.00045556 | 0.00045556 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001539 | | | 2.34 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738 ave 7738 max 7738 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: 149868 ave 149868 max 149868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149868 Ave neighs/atom = 256.18462 Neighbor list builds = 1 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 23 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3963.5918 0 -3963.5918 98.923409 Loop time of 5.82e-07 on 1 procs for 0 steps with 585 atoms 171.8% 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 | | 5.82e-07 | | |100.00 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738 ave 7738 max 7738 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: 149856 ave 149856 max 149856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149856 Ave neighs/atom = 256.1641 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 23 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) = 5.088 | 5.088 | 5.088 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 -3963.5918 -3963.5918 26.901031 108.81185 3.1440227 98.923409 98.923409 128.27985 89.093223 79.39715 2.5173684 346.15316 Loop time of 4.91e-07 on 1 procs for 0 steps with 585 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738 ave 7738 max 7738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74928 ave 74928 max 74928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149856 ave 149856 max 149856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149856 Ave neighs/atom = 256.1641 Neighbor list builds = 0 Dangerous builds = 0 585 -3963.59180455448 eV 2.51736836302508 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00