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 -77.565465 0) to (27.423533 77.565465 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0153224 7.2153921 5.9143112 Created 688 atoms using lattice units in orthogonal box = (0 -77.565465 0) to (27.423533 77.565465 5.9143112) create_atoms CPU = 0.001 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0153224 7.2153921 5.9143112 Created 690 atoms using lattice units in orthogonal box = (0 -77.565465 0) to (27.423533 77.565465 5.9143112) create_atoms CPU = 0.001 seconds 690 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 = 7 38 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 10 atoms, new total = 1368 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 = 7 38 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) = 7.46 | 7.46 | 7.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5183.8714 0 -5183.8714 11925.153 146 0 -5334.4546 0 -5334.4546 -2850.8683 Loop time of 1.20892 on 1 procs for 146 steps with 1368 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 = -5183.87135942641 -5334.44947516105 -5334.45456376181 Force two-norm initial, final = 186.60211 0.20430844 Force max component initial, final = 58.570136 0.039679085 Final line search alpha, max atom move = 1 0.039679085 Iterations, force evaluations = 146 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 98.65 Neigh | 0.002417 | 0.002417 | 0.002417 | 0.0 | 0.20 Comm | 0.0079535 | 0.0079535 | 0.0079535 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005901 | | | 0.49 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91318 ave 91318 max 91318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91318 Ave neighs/atom = 66.752924 Neighbor list builds = 1 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 : 146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.467 | 7.467 | 7.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146 0 -5334.4546 0 -5334.4546 -2850.8683 25160.889 154 0 -5334.7749 0 -5334.7749 -30.680997 24989.657 Loop time of 0.0469324 on 1 procs for 8 steps with 1368 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 = -5334.45456376179 -5334.77344651119 -5334.77488946214 Force two-norm initial, final = 94.404769 0.93182581 Force max component initial, final = 88.673741 0.61952022 Final line search alpha, max atom move = 0.00028654859 0.00017752264 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042997 | 0.042997 | 0.042997 | 0.0 | 91.62 Neigh | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 5.18 Comm | 0.00036092 | 0.00036092 | 0.00036092 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001143 | | | 2.44 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91476 ave 91476 max 91476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91476 Ave neighs/atom = 66.868421 Neighbor list builds = 1 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 = 7 38 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) = 7.098 | 7.098 | 7.098 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5334.7749 0 -5334.7749 -30.680997 Loop time of 3.8e-07 on 1 procs for 0 steps with 1368 atoms 263.2% 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 | | 3.8e-07 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91476 ave 91476 max 91476 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 = 91476 Ave neighs/atom = 66.868421 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) = 7.098 | 7.098 | 7.098 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 -5334.7749 -5334.7749 27.435697 153.98213 5.915262 -30.680997 -30.680997 -39.73728 -35.97891 -16.326802 2.7632212 922.18592 Loop time of 5.01e-07 on 1 procs for 0 steps with 1368 atoms 399.2% 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91476 ave 91476 max 91476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182952 ave 182952 max 182952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182952 Ave neighs/atom = 133.73684 Neighbor list builds = 0 Dangerous builds = 0 1368 -5334.77488946214 eV 2.76322117228674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01