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 = 3.5196186 3.5196186 3.5196186 Created orthogonal box = (0 -39.819939 0) to (17.242539 39.819939 6.0961582) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7475131 4.9774923 6.0961582 Created 384 atoms using lattice units in orthogonal box = (0 -39.819939 0) to (17.242539 39.819939 6.0961582) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7475131 4.9774923 6.0961582 Created 396 atoms using lattice units in orthogonal box = (0 -39.819939 0) to (17.242539 39.819939 6.0961582) create_atoms CPU = 0.000 seconds 396 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 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 4 atoms, new total = 776 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 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) = 5.421 | 5.421 | 5.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3147.7069 0 -3147.7069 116947.14 84 0 -3434.5624 0 -3434.5624 28028.749 Loop time of 1.1191 on 1 procs for 84 steps with 776 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3147.706934563 -3434.55926677455 -3434.56239920595 Force two-norm initial, final = 259.19034 0.21550662 Force max component initial, final = 34.719335 0.036004726 Final line search alpha, max atom move = 1 0.036004726 Iterations, force evaluations = 84 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 98.90 Neigh | 0.0060032 | 0.0060032 | 0.0060032 | 0.0 | 0.54 Comm | 0.0042236 | 0.0042236 | 0.0042236 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002124 | | | 0.19 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7512 ave 7512 max 7512 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: 285360 ave 285360 max 285360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285360 Ave neighs/atom = 367.73196 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 = 4 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 : 84 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) = 5.427 | 5.427 | 5.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -3434.5624 0 -3434.5624 28028.749 8371.206 98 0 -3436.226 0 -3436.226 -85.717283 8504.8065 Loop time of 0.117973 on 1 procs for 14 steps with 776 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3434.56239920594 -3436.22500381402 -3436.22595976832 Force two-norm initial, final = 274.47556 0.96784471 Force max component initial, final = 230.9125 0.46019162 Final line search alpha, max atom move = 0.00028623356 0.00013172229 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10982 | 0.10982 | 0.10982 | 0.0 | 93.09 Neigh | 0.0060874 | 0.0060874 | 0.0060874 | 0.0 | 5.16 Comm | 0.00050601 | 0.00050601 | 0.00050601 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00156 | | | 1.32 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 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: 283576 ave 283576 max 283576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283576 Ave neighs/atom = 365.43299 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 = 4 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) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3436.226 0 -3436.226 -85.717283 Loop time of 5.71e-07 on 1 procs for 0 steps with 776 atoms 350.3% 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 | | 5.71e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 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: 283560 ave 283560 max 283560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283560 Ave neighs/atom = 365.41237 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 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) = 5.564 | 5.564 | 5.564 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 -3436.226 -3436.226 17.237115 80.703858 6.1137203 -85.717283 -85.717283 -86.665846 -85.228003 -85.258 2.2729709 387.57037 Loop time of 4.71e-07 on 1 procs for 0 steps with 776 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7870 ave 7870 max 7870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141780 ave 141780 max 141780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283560 ave 283560 max 283560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283560 Ave neighs/atom = 365.41237 Neighbor list builds = 0 Dangerous builds = 0 776 -3436.22595976832 eV 2.27297085809813 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01