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 = 4.0800535 4.0800535 4.0800535 Created orthogonal box = (0 -75.232469 0) to (37.616234 75.232469 4.0800535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7530711 5.7530711 4.0800535 Created 680 atoms using lattice units in orthogonal box = (0 -75.232469 0) to (37.616234 75.232469 4.0800535) create_atoms CPU = 0.000 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7530711 5.7530711 4.0800535 Created 682 atoms using lattice units in orthogonal box = (0 -75.232469 0) to (37.616234 75.232469 4.0800535) create_atoms CPU = 0.000 seconds 682 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 = 8 31 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 = 1362 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 = 8 31 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) = 5.938 | 5.938 | 5.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5155.1931 0 -5155.1931 35496.748 101 0 -5346.1152 0 -5346.1152 5489.7802 Loop time of 1.60653 on 1 procs for 101 steps with 1362 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5155.19313746641 -5346.1108631712 -5346.11516603233 Force two-norm initial, final = 230.179 0.19322561 Force max component initial, final = 42.812304 0.056625577 Final line search alpha, max atom move = 1 0.056625577 Iterations, force evaluations = 101 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5774 | 1.5774 | 1.5774 | 0.0 | 98.19 Neigh | 0.015646 | 0.015646 | 0.015646 | 0.0 | 0.97 Comm | 0.0089207 | 0.0089207 | 0.0089207 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004529 | | | 0.28 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12720 ave 12720 max 12720 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: 306128 ave 306128 max 306128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306128 Ave neighs/atom = 224.76358 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 = 8 31 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 : 101 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) = 5.939 | 5.939 | 5.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -5346.1152 0 -5346.1152 5489.7802 23092.794 105 0 -5346.3055 0 -5346.3055 414.27519 23162.574 Loop time of 0.0523199 on 1 procs for 4 steps with 1362 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5346.11516603232 -5346.3024338251 -5346.30547334622 Force two-norm initial, final = 142.55774 11.050762 Force max component initial, final = 108.59494 9.1161611 Final line search alpha, max atom move = 0.00013164756 0.0012001203 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051205 | 0.051205 | 0.051205 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025825 | 0.00025825 | 0.00025825 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008568 | | | 1.64 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12732 ave 12732 max 12732 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: 305796 ave 305796 max 305796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305796 Ave neighs/atom = 224.51982 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 = 8 31 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) = 6.076 | 6.076 | 6.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5346.3055 0 -5346.3055 414.27519 Loop time of 6.01e-07 on 1 procs for 0 steps with 1362 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12714 ave 12714 max 12714 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: 305548 ave 305548 max 305548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305548 Ave neighs/atom = 224.33774 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 = 8 31 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) = 6.076 | 6.076 | 6.076 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 -5346.3055 -5346.3055 37.584303 150.95442 4.082578 414.27519 414.27519 316.36167 632.62457 293.83933 2.6071028 195.52233 Loop time of 5.01e-07 on 1 procs for 0 steps with 1362 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12714 ave 12714 max 12714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152774 ave 152774 max 152774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305548 ave 305548 max 305548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305548 Ave neighs/atom = 224.33774 Neighbor list builds = 0 Dangerous builds = 0 1362 -5346.30547334622 eV 2.60710277379603 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01