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 -54.205558 0) to (31.295593 54.205558 7.2435224) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7061986 6.4530426 7.2435224 Created 672 atoms using lattice units in orthogonal box = (0 -54.205558 0) to (31.295593 54.205558 7.2435224) create_atoms CPU = 0.001 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7061986 6.4530426 7.2435224 Created 676 atoms using lattice units in orthogonal box = (0 -54.205558 0) to (31.295593 54.205558 7.2435224) create_atoms CPU = 0.000 seconds 676 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 27 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 4 atoms, new total = 1344 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 27 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) = 7.427 | 7.427 | 7.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4931.235 0 -4931.235 28735.195 80 0 -5235.2185 0 -5235.2185 2053.1568 Loop time of 0.653596 on 1 procs for 80 steps with 1344 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4931.23500856018 -5235.21373175352 -5235.21853735566 Force two-norm initial, final = 263.43065 0.1765375 Force max component initial, final = 61.722845 0.024146123 Final line search alpha, max atom move = 1 0.024146123 Iterations, force evaluations = 80 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64249 | 0.64249 | 0.64249 | 0.0 | 98.30 Neigh | 0.0045358 | 0.0045358 | 0.0045358 | 0.0 | 0.69 Comm | 0.0036162 | 0.0036162 | 0.0036162 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002949 | | | 0.45 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6479 ave 6479 max 6479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89276 ave 89276 max 89276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89276 Ave neighs/atom = 66.425595 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -5235.2185 0 -5235.2185 2053.1568 24575.752 85 0 -5235.3703 0 -5235.3703 82.505941 24700.908 Loop time of 0.0308126 on 1 procs for 5 steps with 1344 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 = -5235.21853735567 -5235.36654212029 -5235.37032764969 Force two-norm initial, final = 63.66714 2.3071909 Force max component initial, final = 54.059355 1.7587482 Final line search alpha, max atom move = 0.00016564454 0.00029132704 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02995 | 0.02995 | 0.02995 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001665 | 0.0001665 | 0.0001665 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006964 | | | 2.26 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6530 ave 6530 max 6530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89240 ave 89240 max 89240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89240 Ave neighs/atom = 66.39881 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 27 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) = 7.059 | 7.059 | 7.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5235.3703 0 -5235.3703 82.505941 Loop time of 9.92e-07 on 1 procs for 0 steps with 1344 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6527 ave 6527 max 6527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89156 ave 89156 max 89156 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 = 89156 Ave neighs/atom = 66.33631 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) = 7.059 | 7.059 | 7.059 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 -5235.3703 -5235.3703 31.346377 108.90844 7.2354246 82.505941 82.505941 54.525214 114.60111 78.391497 2.7646635 1176.6384 Loop time of 1.714e-06 on 1 procs for 0 steps with 1344 atoms 291.7% 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 | | 1.714e-06 | | |100.00 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6527 ave 6527 max 6527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89156 ave 89156 max 89156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178312 ave 178312 max 178312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178312 Ave neighs/atom = 132.67262 Neighbor list builds = 0 Dangerous builds = 0 1344 -5235.37032764969 eV 2.76466346156575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00