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 -54.847066 0) to (38.782732 54.847066 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.2153921 7.0153224 5.9143112 Created 684 atoms using lattice units in orthogonal box = (0 -54.847066 0) to (38.782732 54.847066 5.9143112) create_atoms CPU = 0.001 seconds 684 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.2153921 7.0153224 5.9143112 Created 692 atoms using lattice units in orthogonal box = (0 -54.847066 0) to (38.782732 54.847066 5.9143112) create_atoms CPU = 0.001 seconds 692 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 = 10 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 0 atoms, new total = 1376 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 = 10 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) = 7.398 | 7.398 | 7.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5118.0413 0 -5118.0413 29777.896 104 0 -5363.6477 0 -5363.6477 659.6571 Loop time of 0.840416 on 1 procs for 104 steps with 1376 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 = -5118.04129029416 -5363.64262516783 -5363.64773970148 Force two-norm initial, final = 203.13957 0.20107405 Force max component initial, final = 42.742382 0.037879917 Final line search alpha, max atom move = 1 0.037879917 Iterations, force evaluations = 104 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82707 | 0.82707 | 0.82707 | 0.0 | 98.41 Neigh | 0.004656 | 0.004656 | 0.004656 | 0.0 | 0.55 Comm | 0.0049092 | 0.0049092 | 0.0049092 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003779 | | | 0.45 Nlocal: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91658 ave 91658 max 91658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91658 Ave neighs/atom = 66.611919 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.398 | 7.398 | 7.398 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -5363.6477 0 -5363.6477 659.6571 25160.889 106 0 -5363.6703 0 -5363.6703 -75.844369 25208.991 Loop time of 0.0176197 on 1 procs for 2 steps with 1376 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 = -5363.64773970148 -5363.66578755917 -5363.67034372727 Force two-norm initial, final = 23.698475 2.1303695 Force max component initial, final = 20.460105 1.529382 Final line search alpha, max atom move = 0.00014290368 0.00021855432 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017179 | 0.017179 | 0.017179 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5993e-05 | 9.5993e-05 | 9.5993e-05 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003446 | | | 1.96 Nlocal: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91580 ave 91580 max 91580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91580 Ave neighs/atom = 66.555233 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 = 10 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) = 7.03 | 7.03 | 7.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5363.6703 0 -5363.6703 -75.844369 Loop time of 6.82e-07 on 1 procs for 0 steps with 1376 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91546 ave 91546 max 91546 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 = 91546 Ave neighs/atom = 66.530523 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) = 7.03 | 7.03 | 7.03 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 -5363.6703 -5363.6703 38.757061 109.88764 5.9191016 -75.844369 -75.844369 -97.136692 -54.669002 -75.727414 2.8060433 1415.9597 Loop time of 5.2e-07 on 1 procs for 0 steps with 1376 atoms 192.3% 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 | | 5.2e-07 | | |100.00 Nlocal: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91546 ave 91546 max 91546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183092 ave 183092 max 183092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183092 Ave neighs/atom = 133.06105 Neighbor list builds = 0 Dangerous builds = 0 1376 -5363.67034372727 eV 2.80604327825158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00