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 = 3.8903564 3.8903564 3.8903564 Created orthogonal box = (0 -67.382949 0) to (27.508974 67.382949 9.529388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6021537 5.8398556 6.3529253 Created 1199 atoms using lattice units in orthogonal box = (0 -67.382949 0) to (27.508974 67.382949 9.529388) create_atoms CPU = 0.001 seconds 1199 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6021537 5.8398556 6.3529253 Created 1207 atoms using lattice units in orthogonal box = (0 -67.382949 0) to (27.508974 67.382949 9.529388) create_atoms CPU = 0.001 seconds 1207 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 28 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 6 atoms, new total = 2400 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 28 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) = 7.385 | 7.385 | 7.385 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8723.0809 0 -8723.0809 53030.627 120 0 -9362.8918 0 -9362.8918 6754.7529 Loop time of 3.67356 on 1 procs for 120 steps with 2400 atoms 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8723.08094368268 -9362.88346290206 -9362.8917640379 Force two-norm initial, final = 669.48213 0.28852632 Force max component initial, final = 87.976395 0.030308418 Final line search alpha, max atom move = 1 0.030308418 Iterations, force evaluations = 120 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5829 | 3.5829 | 3.5829 | 0.0 | 97.53 Neigh | 0.065627 | 0.065627 | 0.065627 | 0.0 | 1.79 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009508 | | | 0.26 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12067 ave 12067 max 12067 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: 604932 ave 604932 max 604932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604932 Ave neighs/atom = 252.055 Neighbor list builds = 4 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 28 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 : 120 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) = 7.383 | 7.383 | 7.383 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -9362.8918 0 -9362.8918 6754.7529 35328.029 126 0 -9363.5473 0 -9363.5473 578.02605 35439.037 Loop time of 0.118711 on 1 procs for 6 steps with 2400 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 = -9362.89176403784 -9363.53872967932 -9363.54729493191 Force two-norm initial, final = 296.38058 23.811046 Force max component initial, final = 267.73751 19.702879 Final line search alpha, max atom move = 5.2979998e-05 0.0010438585 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11686 | 0.11686 | 0.11686 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00153 | | | 1.29 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11808 ave 11808 max 11808 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: 603314 ave 603314 max 603314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603314 Ave neighs/atom = 251.38083 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 28 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) = 7.521 | 7.521 | 7.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9363.5473 0 -9363.5473 578.02605 Loop time of 5.51e-07 on 1 procs for 0 steps with 2400 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: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11810 ave 11810 max 11810 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: 602140 ave 602140 max 602140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602140 Ave neighs/atom = 250.89167 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 28 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) = 7.521 | 7.521 | 7.521 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 -9363.5473 -9363.5473 27.491841 135.48653 9.5144125 578.02605 578.02605 499.31851 895.51785 339.24179 2.60947 1184.0688 Loop time of 5.11e-07 on 1 procs for 0 steps with 2400 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11810 ave 11810 max 11810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301070 ave 301070 max 301070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602140 ave 602140 max 602140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602140 Ave neighs/atom = 250.89167 Neighbor list builds = 0 Dangerous builds = 0 2400 -9363.54729493191 eV 2.60946996469972 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04