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 -76.982295 0) to (38.491147 76.982295 4.0800535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6223024 5.6223024 4.0800535 Created 712 atoms using lattice units in orthogonal box = (0 -76.982295 0) to (38.491147 76.982295 4.0800535) create_atoms CPU = 0.000 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6223024 5.6223024 4.0800535 Created 714 atoms using lattice units in orthogonal box = (0 -76.982295 0) to (38.491147 76.982295 4.0800535) create_atoms CPU = 0.000 seconds 714 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 32 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 = 1426 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 32 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) = 5.954 | 5.954 | 5.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5235.9067 0 -5235.9067 48434 68 0 -5592.8403 0 -5592.8403 7258.5686 Loop time of 1.15153 on 1 procs for 68 steps with 1426 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5235.90672513546 -5592.83558434366 -5592.84026059395 Force two-norm initial, final = 551.8596 0.18694105 Force max component initial, final = 141.50568 0.038447465 Final line search alpha, max atom move = 1 0.038447465 Iterations, force evaluations = 68 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 98.53 Neigh | 0.0074997 | 0.0074997 | 0.0074997 | 0.0 | 0.65 Comm | 0.006097 | 0.006097 | 0.006097 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003326 | | | 0.29 Nlocal: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12809 ave 12809 max 12809 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: 319536 ave 319536 max 319536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319536 Ave neighs/atom = 224.07854 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 32 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 : 68 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) = 5.945 | 5.945 | 5.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -5592.8403 0 -5592.8403 7258.5686 24179.514 75 0 -5593.2223 0 -5593.2223 -203.63251 24286.975 Loop time of 0.0984128 on 1 procs for 7 steps with 1426 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 = -5592.84026059397 -5593.22151341778 -5593.22226752434 Force two-norm initial, final = 198.28466 6.3881657 Force max component initial, final = 154.04997 5.0482615 Final line search alpha, max atom move = 0.00022784058 0.0011501988 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08906 | 0.08906 | 0.08906 | 0.0 | 90.50 Neigh | 0.0073659 | 0.0073659 | 0.0073659 | 0.0 | 7.48 Comm | 0.00050601 | 0.00050601 | 0.00050601 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001481 | | | 1.50 Nlocal: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11907 ave 11907 max 11907 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: 319176 ave 319176 max 319176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319176 Ave neighs/atom = 223.82609 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 = 8 32 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) = 6.083 | 6.083 | 6.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5593.2223 0 -5593.2223 -203.63251 Loop time of 5.11e-07 on 1 procs for 0 steps with 1426 atoms 195.7% 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: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11923 ave 11923 max 11923 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: 319220 ave 319220 max 319220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319220 Ave neighs/atom = 223.85694 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 32 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) = 6.083 | 6.083 | 6.083 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 -5593.2223 -5593.2223 38.436577 154.86264 4.0802057 -203.63251 -203.63251 -19.394045 -258.46456 -333.03892 2.5863182 497.40946 Loop time of 4.81e-07 on 1 procs for 0 steps with 1426 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11923 ave 11923 max 11923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159610 ave 159610 max 159610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319220 ave 319220 max 319220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319220 Ave neighs/atom = 223.85694 Neighbor list builds = 0 Dangerous builds = 0 1426 -5593.22226752434 eV 2.58631820033989 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01