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 -48.136725 0) to (29.477603 48.136725 8.8878318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3595643 5.4700824 5.9252212 Created 1054 atoms using lattice units in orthogonal box = (0 -48.136725 0) to (29.477603 48.136725 8.8878318) create_atoms CPU = 0.001 seconds 1054 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3595643 5.4700824 5.9252212 Created 1078 atoms using lattice units in orthogonal box = (0 -48.136725 0) to (29.477603 48.136725 8.8878318) create_atoms CPU = 0.001 seconds 1078 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 = 7 20 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 20 atoms, new total = 2112 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 = 7 20 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) = 7.312 | 7.312 | 7.312 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8825.7687 0 -8825.7687 5835.2352 542 0 -8933.3468 0 -8933.3468 -23551.799 Loop time of 15.282 on 1 procs for 542 steps with 2112 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 = -8825.76867212022 -8933.33858006147 -8933.3467743132 Force two-norm initial, final = 26.761096 0.31292576 Force max component initial, final = 2.6576263 0.038278306 Final line search alpha, max atom move = 1 0.038278306 Iterations, force evaluations = 542 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.057 | 15.057 | 15.057 | 0.0 | 98.53 Neigh | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.97 Comm | 0.044397 | 0.044397 | 0.044397 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03286 | | | 0.22 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11516 ave 11516 max 11516 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: 703852 ave 703852 max 703852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703852 Ave neighs/atom = 333.26326 Neighbor list builds = 10 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 = 7 20 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 : 542 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) = 7.695 | 7.695 | 7.695 Mbytes Step Temp E_pair E_mol TotEng Press Volume 542 0 -8933.3468 0 -8933.3468 -23551.799 25222.872 600 0 -9015.9046 0 -9015.9046 -49.012802 24812.021 Loop time of 0.917926 on 1 procs for 58 steps with 2112 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 = -8933.34677431323 -9015.90166187872 -9015.90458374679 Force two-norm initial, final = 2233.084 8.9089347 Force max component initial, final = 1375.0717 5.4430031 Final line search alpha, max atom move = 0.00022469267 0.0012230029 Iterations, force evaluations = 58 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82763 | 0.82763 | 0.82763 | 0.0 | 90.16 Neigh | 0.076912 | 0.076912 | 0.076912 | 0.0 | 8.38 Comm | 0.0027961 | 0.0027961 | 0.0027961 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01059 | | | 1.15 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11883 ave 11883 max 11883 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: 705088 ave 705088 max 705088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705088 Ave neighs/atom = 333.84848 Neighbor list builds = 5 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 21 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) = 7.834 | 7.834 | 7.834 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9015.9046 0 -9015.9046 -49.012802 Loop time of 8.42e-07 on 1 procs for 0 steps with 2112 atoms 237.5% 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 | | 8.42e-07 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11903 ave 11903 max 11903 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: 704324 ave 704324 max 704324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704324 Ave neighs/atom = 333.48674 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 21 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) = 7.834 | 7.834 | 7.834 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 -9015.9046 -9015.9046 28.414419 101.80132 8.577682 -49.012802 -49.012802 -14.823146 -371.64961 239.43435 2.424767 6962.5352 Loop time of 7.52e-07 on 1 procs for 0 steps with 2112 atoms 133.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11903 ave 11903 max 11903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352162 ave 352162 max 352162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704324 ave 704324 max 704324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704324 Ave neighs/atom = 333.48674 Neighbor list builds = 0 Dangerous builds = 0 2112 -9015.90458374688 eV 2.42476698067513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16