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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -46.944238 0.0000000) to (23.472119 46.944238 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5228515 5.5228515 4.0254352 Created 272 atoms using lattice units in orthogonal box = (0.0000000 -46.944238 0.0000000) to (23.472119 46.944238 4.0254352) create_atoms CPU = 0.001 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5228515 5.5228515 4.0254352 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -46.944238 0.0000000) to (23.472119 46.944238 4.0254352) create_atoms CPU = 0.000 seconds 274 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 = 6 23 1 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 = 546 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_113843830602_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 6 23 1 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) = 7.119 | 7.119 | 7.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1763.4143 0 -1763.4143 24944.251 33 0 -1839.4844 0 -1839.4844 9068.7585 Loop time of 0.28454 on 1 procs for 33 steps with 546 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1763.41430129802 -1839.48262833654 -1839.48441901409 Force two-norm initial, final = 110.81687 0.091985517 Force max component initial, final = 33.210483 0.014316029 Final line search alpha, max atom move = 1.0000000 0.014316029 Iterations, force evaluations = 33 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27967 | 0.27967 | 0.27967 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029041 | 0.0029041 | 0.0029041 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001967 | | | 0.69 Nlocal: 546.000 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38388.0 ave 38388 max 38388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38388 Ave neighs/atom = 70.307692 Neighbor list builds = 0 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -1839.4844 0 -1839.4844 9068.7585 8871.0991 47 0 -1840.0487 0 -1840.0487 32.405883 8972.3436 Loop time of 0.0709895 on 1 procs for 14 steps with 546 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1839.48441901409 -1840.04739068702 -1840.04874146687 Force two-norm initial, final = 99.861892 0.65902138 Force max component initial, final = 89.915098 0.54326176 Final line search alpha, max atom move = 0.00045243524 0.00024579077 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065198 | 0.065198 | 0.065198 | 0.0 | 91.84 Neigh | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 3.12 Comm | 0.00076238 | 0.00076238 | 0.00076238 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002812 | | | 3.96 Nlocal: 546.000 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37968.0 ave 37968 max 37968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37968 Ave neighs/atom = 69.538462 Neighbor list builds = 1 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 6 24 1 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) = 6.751 | 6.751 | 6.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1840.0487 0 -1840.0487 32.405883 Loop time of 2.143e-06 on 1 procs for 0 steps with 546 atoms 140.0% 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 | | 2.143e-06 | | |100.00 Nlocal: 546.000 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37948.0 ave 37948 max 37948 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 = 37948 Ave neighs/atom = 69.501832 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) = 6.751 | 6.751 | 6.751 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 -1840.0487 -1840.0487 23.440884 95.173214 4.0217695 32.405883 32.405883 96.880257 9.915039 -9.5776452 2.5437738 361.76419 Loop time of 2.616e-06 on 1 procs for 0 steps with 546 atoms 152.9% 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 | | 2.616e-06 | | |100.00 Nlocal: 546.000 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37948.0 ave 37948 max 37948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75896.0 ave 75896 max 75896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75896 Ave neighs/atom = 139.00366 Neighbor list builds = 0 Dangerous builds = 0 546 -1840.04874146687 eV 2.54377380721205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00