LAMMPS (30 Jul 2021) 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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.1491000 3.1491000 3.1491000 Created orthogonal box = (0.0000000 -51.166819 0.0000000) to (18.090202 51.166819 4.4535000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9336916 5.4267839 4.4535000 Created 263 atoms using lattice units in orthogonal box = (0.0000000 -51.166819 0.0000000) to (18.090202 51.166819 4.4535000) create_atoms CPU = 0.001 seconds 263 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9336916 5.4267839 4.4535000 Created 265 atoms using lattice units in orthogonal box = (0.0000000 -51.166819 0.0000000) to (18.090202 51.166819 4.4535000) create_atoms CPU = 0.001 seconds 265 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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 5 25 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 = 528 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_682749584055_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 5 25 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) = 7.116 | 7.116 | 7.116 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3584.2054 0 -3584.2054 7595.0426 69 0 -3614.4832 0 -3614.4832 17338.915 Loop time of 0.713855 on 1 procs for 69 steps with 528 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 = -3584.20537432428 -3614.48096841228 -3614.48318735432 Force two-norm initial, final = 21.242662 2.7226844 Force max component initial, final = 5.2508800 1.4595220 Final line search alpha, max atom move = 0.17527566 0.25581867 Iterations, force evaluations = 69 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69769 | 0.69769 | 0.69769 | 0.0 | 97.74 Neigh | 0.0042063 | 0.0042063 | 0.0042063 | 0.0 | 0.59 Comm | 0.0072123 | 0.0072123 | 0.0072123 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004743 | | | 0.66 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5085.00 ave 5085 max 5085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42440.0 ave 42440 max 42440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42440 Ave neighs/atom = 80.378788 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.125 | 7.125 | 7.125 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -3614.4832 0 -3614.4832 17338.915 8244.4805 75 0 -3614.809 0 -3614.809 639.81538 8290.5208 Loop time of 0.0464151 on 1 procs for 6 steps with 528 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3614.48318735432 -3614.80578863458 -3614.80904902827 Force two-norm initial, final = 165.70256 6.6485510 Force max component initial, final = 137.95738 4.0193602 Final line search alpha, max atom move = 5.3051844e-05 0.00021323447 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044218 | 0.044218 | 0.044218 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038102 | 0.00038102 | 0.00038102 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001816 | | | 3.91 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297.00 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42445.0 ave 42445 max 42445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42445 Ave neighs/atom = 80.388258 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 5 26 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) = 6.757 | 6.757 | 6.757 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3614.809 0 -3614.809 639.81538 Loop time of 2.25e-06 on 1 procs for 0 steps with 528 atoms 177.8% 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 | | 2.25e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297.00 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41444.0 ave 41444 max 41444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41444 Ave neighs/atom = 78.492424 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.757 | 6.757 | 6.757 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 -3614.809 -3614.809 18.097925 102.82642 4.4550062 639.81538 639.81538 363.16039 779.26552 777.02024 2.4278031 369.15886 Loop time of 2.031e-06 on 1 procs for 0 steps with 528 atoms 246.2% 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 | | 2.031e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297.00 ave 5297 max 5297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41444.0 ave 41444 max 41444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82888.0 ave 82888 max 82888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82888 Ave neighs/atom = 156.98485 Neighbor list builds = 0 Dangerous builds = 0 528 -3614.80904902827 eV 2.42780312342342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01