LAMMPS (23 Jun 2022) 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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1820496 4.1820496 4.1820496 Created orthogonal box = (0 -44.652071 0) to (31.573782 44.652071 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.201038 7.050327 5.9143112 Created 456 atoms using lattice units in orthogonal box = (0 -44.652071 0) to (31.573782 44.652071 5.9143112) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.201038 7.050327 5.9143112 Created 458 atoms using lattice units in orthogonal box = (0 -44.652071 0) to (31.573782 44.652071 5.9143112) create_atoms CPU = 0.000 seconds 458 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 22 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 2 atoms, new total = 912 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_985135773293_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.239 | 7.239 | 7.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3295.7085 0 -3295.7085 35079.492 75 0 -3553.6177 0 -3553.6177 1170.0273 Loop time of 0.418477 on 1 procs for 75 steps with 912 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 = -3295.70849755031 -3553.61443703932 -3553.61771276206 Force two-norm initial, final = 268.3013 0.16558492 Force max component initial, final = 64.612394 0.032228601 Final line search alpha, max atom move = 1 0.032228601 Iterations, force evaluations = 75 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41068 | 0.41068 | 0.41068 | 0.0 | 98.14 Neigh | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 0.76 Comm | 0.0027872 | 0.0027872 | 0.0027872 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001831 | | | 0.44 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60712 ave 60712 max 60712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60712 Ave neighs/atom = 66.570175 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.239 | 7.239 | 7.239 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -3553.6177 0 -3553.6177 1170.0273 16676.403 79 0 -3553.6607 0 -3553.6607 62.506608 16723.698 Loop time of 0.0178705 on 1 procs for 4 steps with 912 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 = -3553.61771276206 -3553.66003006602 -3553.66065292807 Force two-norm initial, final = 26.900397 1.3172318 Force max component initial, final = 25.03483 1.1812988 Final line search alpha, max atom move = 0.00045014416 0.00053175477 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017355 | 0.017355 | 0.017355 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010796 | 0.00010796 | 0.00010796 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004071 | | | 2.28 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60704 ave 60704 max 60704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60704 Ave neighs/atom = 66.561404 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy 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) = 6.87 | 6.87 | 6.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3553.6607 0 -3553.6607 62.506608 Loop time of 4.31e-07 on 1 procs for 0 steps with 912 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211 ave 5211 max 5211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60680 ave 60680 max 60680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60680 Ave neighs/atom = 66.535088 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.87 | 6.87 | 6.87 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 -3553.6607 -3553.6607 31.549728 89.587233 5.9168502 62.506608 62.506608 41.567721 113.53044 32.42166 2.8015182 1103.8567 Loop time of 4.61e-07 on 1 procs for 0 steps with 912 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211 ave 5211 max 5211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60680 ave 60680 max 60680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121360 ave 121360 max 121360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121360 Ave neighs/atom = 133.07018 Neighbor list builds = 0 Dangerous builds = 0 912 -3553.66065292807 eV 2.80151824905731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00