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 -38.570869 0) to (38.570869 38.570869 3.6284422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1200269 5.1200269 3.6284422 Created 452 atoms using lattice units in orthogonal box = (0 -38.570869 0) to (38.570869 38.570869 3.6284422) create_atoms CPU = 0.001 seconds 452 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1200269 5.1200269 3.6284422 Created 454 atoms using lattice units in orthogonal box = (0 -38.570869 0) to (38.570869 38.570869 3.6284422) create_atoms CPU = 0.000 seconds 454 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 16 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 = 906 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 16 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) = 5.424 | 5.424 | 5.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3493.8444 0 -3493.8444 103385.12 139 0 -3797.9475 0 -3797.9475 -3804.5086 Loop time of 2.09924 on 1 procs for 139 steps with 906 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3493.84437491161 -3797.94389739778 -3797.94748394496 Force two-norm initial, final = 400.02329 0.20486661 Force max component initial, final = 79.908821 0.055568127 Final line search alpha, max atom move = 1 0.055568127 Iterations, force evaluations = 139 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0741 | 2.0741 | 2.0741 | 0.0 | 98.80 Neigh | 0.0096128 | 0.0096128 | 0.0096128 | 0.0 | 0.46 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005202 | | | 0.25 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9868 ave 9868 max 9868 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: 301040 ave 301040 max 301040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301040 Ave neighs/atom = 332.27373 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 = 8 16 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 : 139 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) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139 0 -3797.9475 0 -3797.9475 -3804.5086 10796.153 238 0 -3820.6379 0 -3820.6379 -143.62284 10699.3 Loop time of 0.74284 on 1 procs for 99 steps with 906 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3797.94748394496 -3820.63556116277 -3820.63790045623 Force two-norm initial, final = 398.61451 4.3291513 Force max component initial, final = 297.19002 2.0253892 Final line search alpha, max atom move = 0.00015224152 0.00030834834 Iterations, force evaluations = 99 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70912 | 0.70912 | 0.70912 | 0.0 | 95.46 Neigh | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.26 Comm | 0.0036589 | 0.0036589 | 0.0036589 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01326 | | | 1.79 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 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: 307460 ave 307460 max 307460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307460 Ave neighs/atom = 339.35982 Neighbor list builds = 3 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 16 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) = 5.938 | 5.938 | 5.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3820.6379 0 -3820.6379 -143.62284 Loop time of 7.01e-07 on 1 procs for 0 steps with 906 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 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: 303892 ave 303892 max 303892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303892 Ave neighs/atom = 335.42163 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 16 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) = 5.938 | 5.938 | 5.938 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 -3820.6379 -3820.6379 37.190897 74.021979 3.8864943 -143.62284 -143.62284 -292.44265 -3.4080882 -135.01778 2.2944824 264.86279 Loop time of 6.41e-07 on 1 procs for 0 steps with 906 atoms 156.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151946 ave 151946 max 151946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303892 ave 303892 max 303892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303892 Ave neighs/atom = 335.42163 Neighbor list builds = 0 Dangerous builds = 0 906 -3820.63790045623 eV 2.29448235909946 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03