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 = 6.093186 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 = 6.093186 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 4 atoms, new total = 910 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 -3266.6663 0 -3266.6663 33404.122 70 0 -3544.4312 0 -3544.4312 1875.6197 Loop time of 0.383265 on 1 procs for 70 steps with 910 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 = -3266.66634616953 -3544.42805783994 -3544.43123694606 Force two-norm initial, final = 298.03044 0.15994603 Force max component initial, final = 75.67162 0.033649944 Final line search alpha, max atom move = 1 0.033649944 Iterations, force evaluations = 70 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37732 | 0.37732 | 0.37732 | 0.0 | 98.45 Neigh | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.42 Comm | 0.0025816 | 0.0025816 | 0.0025816 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001742 | | | 0.45 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5226 ave 5226 max 5226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60274 ave 60274 max 60274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60274 Ave neighs/atom = 66.235165 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.242 | 7.242 | 7.242 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -3544.4312 0 -3544.4312 1875.6197 16676.403 76 0 -3544.5518 0 -3544.5518 49.760177 16753.15 Loop time of 0.023467 on 1 procs for 6 steps with 910 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 = -3544.43123694606 -3544.55008555082 -3544.55180490885 Force two-norm initial, final = 44.179263 0.94164894 Force max component initial, final = 41.344299 0.63547976 Final line search alpha, max atom move = 0.00032828444 0.00020861811 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022721 | 0.022721 | 0.022721 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015247 | 0.00015247 | 0.00015247 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005935 | | | 2.53 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5610 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60344 ave 60344 max 60344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60344 Ave neighs/atom = 66.312088 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) = 6.874 | 6.874 | 6.874 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3544.5518 0 -3544.5518 49.760177 Loop time of 3.3e-07 on 1 procs for 0 steps with 910 atoms 303.0% 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 | | 3.3e-07 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60292 ave 60292 max 60292 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 = 60292 Ave neighs/atom = 66.254945 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) = 6.874 | 6.874 | 6.874 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 -3544.5518 -3544.5518 31.595982 89.799181 5.9046239 49.760177 49.760177 41.612058 61.110576 46.557897 2.7601917 931.68086 Loop time of 4.21e-07 on 1 procs for 0 steps with 910 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 | | 4.21e-07 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5594 ave 5594 max 5594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60292 ave 60292 max 60292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120584 ave 120584 max 120584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120584 Ave neighs/atom = 132.50989 Neighbor list builds = 0 Dangerous builds = 0 910 -3544.55180490885 eV 2.76019169775072 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00