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 -62.426079 0) to (31.21304 62.426079 3.6284422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.061574 5.061574 3.6284422 Created 592 atoms using lattice units in orthogonal box = (0 -62.426079 0) to (31.21304 62.426079 3.6284422) create_atoms CPU = 0.001 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.061574 5.061574 3.6284422 Created 594 atoms using lattice units in orthogonal box = (0 -62.426079 0) to (31.21304 62.426079 3.6284422) create_atoms CPU = 0.000 seconds 594 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 = 7 26 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 = 1186 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 = 7 26 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) = 5.897 | 5.897 | 5.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4368.3182 0 -4368.3182 124573.33 157 0 -4963.1406 0 -4963.1406 166.60156 Loop time of 2.75233 on 1 procs for 157 steps with 1186 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 = -4368.31823668214 -4963.135986994 -4963.14062536824 Force two-norm initial, final = 1002.7673 0.23746369 Force max component initial, final = 316.7971 0.055514333 Final line search alpha, max atom move = 1 0.055514333 Iterations, force evaluations = 157 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7035 | 2.7035 | 2.7035 | 0.0 | 98.23 Neigh | 0.02834 | 0.02834 | 0.02834 | 0.0 | 1.03 Comm | 0.013339 | 0.013339 | 0.013339 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007126 | | | 0.26 Nlocal: 1186 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12230 ave 12230 max 12230 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: 389816 ave 389816 max 389816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389816 Ave neighs/atom = 328.68128 Neighbor list builds = 3 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 = 7 26 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 : 157 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) = 6.279 | 6.279 | 6.279 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157 0 -4963.1406 0 -4963.1406 166.60156 14140.095 228 0 -4983.0835 0 -4983.0835 295.23744 14067.516 Loop time of 0.848755 on 1 procs for 71 steps with 1186 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 = -4963.14062536826 -4983.0798080858 -4983.08354833065 Force two-norm initial, final = 426.92069 8.5892449 Force max component initial, final = 347.55726 6.90179 Final line search alpha, max atom move = 0.00017521074 0.0012092678 Iterations, force evaluations = 71 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79476 | 0.79476 | 0.79476 | 0.0 | 93.64 Neigh | 0.03571 | 0.03571 | 0.03571 | 0.0 | 4.21 Comm | 0.0042114 | 0.0042114 | 0.0042114 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01408 | | | 1.66 Nlocal: 1186 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12440 ave 12440 max 12440 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: 403524 ave 403524 max 403524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403524 Ave neighs/atom = 340.23946 Neighbor list builds = 4 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 = 7 25 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) = 6.418 | 6.418 | 6.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4983.0835 0 -4983.0835 295.23744 Loop time of 1.522e-06 on 1 procs for 0 steps with 1186 atoms 197.1% 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 | | 1.522e-06 | | |100.00 Nlocal: 1186 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12464 ave 12464 max 12464 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: 403000 ave 403000 max 403000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403000 Ave neighs/atom = 339.79764 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 = 7 25 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) = 6.418 | 6.418 | 6.418 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 -4983.0835 -4983.0835 30.28735 120.44497 3.8562705 295.23744 295.23744 13.379838 758.31087 114.02161 2.2518775 517.9845 Loop time of 1.203e-06 on 1 procs for 0 steps with 1186 atoms 166.3% 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 | | 1.203e-06 | | |100.00 Nlocal: 1186 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12464 ave 12464 max 12464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201500 ave 201500 max 201500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403000 ave 403000 max 403000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403000 Ave neighs/atom = 339.79764 Neighbor list builds = 0 Dangerous builds = 0 1186 -4983.08354833066 eV 2.25187747898494 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04