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_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -49.698035 0.0000000) to (13.526092 49.698035 8.8549058) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7968966 5.5220039 5.9032705 Created 503 atoms using lattice units in orthogonal box = (0.0000000 -49.698035 0.0000000) to (13.526092 49.698035 8.8549058) create_atoms CPU = 0.001 seconds 503 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7968966 5.5220039 5.9032705 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -49.698035 0.0000000) to (13.526092 49.698035 8.8549058) create_atoms CPU = 0.001 seconds 507 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 4 25 3 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 2 atoms, new total = 1008 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_399364650444_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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 4 25 3 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) = 7.792 | 7.792 | 7.792 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3083.8346 0 -3083.8346 121165.41 79 0 -3556.3702 0 -3556.3702 5326.7698 Loop time of 1.87628 on 1 procs for 79 steps with 1008 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 = -3083.83464546945 -3556.36686674384 -3556.37023934871 Force two-norm initial, final = 1062.7368 0.18324997 Force max component initial, final = 190.55803 0.050472537 Final line search alpha, max atom move = 1.0000000 0.050472537 Iterations, force evaluations = 79 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8534 | 1.8534 | 1.8534 | 0.0 | 98.78 Neigh | 0.0050387 | 0.0050387 | 0.0050387 | 0.0 | 0.27 Comm | 0.0092577 | 0.0092577 | 0.0092577 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008572 | | | 0.46 Nlocal: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249.00 ave 6249 max 6249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99525.0 ave 99525 max 99525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99525 Ave neighs/atom = 98.735119 Neighbor list builds = 1 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.793 | 7.793 | 7.793 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -3556.3702 0 -3556.3702 5326.7698 11904.893 84 0 -3556.5029 0 -3556.5029 -5.8121842 11950.422 Loop time of 0.0988598 on 1 procs for 5 steps with 1008 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 = -3556.37023934871 -3556.50159140946 -3556.50292933263 Force two-norm initial, final = 75.494554 0.64966998 Force max component initial, final = 60.084986 0.54122007 Final line search alpha, max atom move = 0.00011675913 6.3192386e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09645 | 0.09645 | 0.09645 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040428 | 0.00040428 | 0.00040428 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002005 | | | 2.03 Nlocal: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6416.00 ave 6416 max 6416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99816.0 ave 99816 max 99816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99816 Ave neighs/atom = 99.023810 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 = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 4 25 3 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) = 7.424 | 7.424 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3556.5029 0 -3556.5029 -5.8121842 Loop time of 2.264e-06 on 1 procs for 0 steps with 1008 atoms 176.7% 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 | | 2.264e-06 | | |100.00 Nlocal: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349.00 ave 6349 max 6349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99652.0 ave 99652 max 99652 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 = 99652 Ave neighs/atom = 98.861111 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) = 7.424 | 7.424 | 7.424 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 -3556.5029 -3556.5029 13.545464 99.772453 8.8425741 -5.8121842 -5.8121842 -72.664546 24.1969 31.031093 2.3185242 413.90869 Loop time of 2.419e-06 on 1 procs for 0 steps with 1008 atoms 206.7% 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 | | 2.419e-06 | | |100.00 Nlocal: 1008.00 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349.00 ave 6349 max 6349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99652.0 ave 99652 max 99652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199304.0 ave 199304 max 199304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199304 Ave neighs/atom = 197.72222 Neighbor list builds = 0 Dangerous builds = 0 1008 -3556.50292933263 eV 2.31852424524186 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02