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 -40.416930 0.0000000) to (8.0833860 40.416930 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8500316 4.8500316 3.6150001 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -40.416930 0.0000000) to (8.0833860 40.416930 3.6150001) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8500316 4.8500316 3.6150001 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -40.416930 0.0000000) to (8.0833860 40.416930 3.6150001) create_atoms CPU = 0.000 seconds 102 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 = 2 20 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 2 atoms, new total = 200 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 = 2 20 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) = 7.026 | 7.026 | 7.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -682.14919 0 -682.14919 38774.982 17 0 -704.43085 0 -704.43085 8830.3258 Loop time of 0.085411 on 1 procs for 17 steps with 200 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 = -682.149189100792 -704.430451753054 -704.43085066286 Force two-norm initial, final = 78.448006 0.064886635 Force max component initial, final = 27.732899 0.012039224 Final line search alpha, max atom move = 1.0000000 0.012039224 Iterations, force evaluations = 17 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083803 | 0.083803 | 0.083803 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010427 | 0.0010427 | 0.0010427 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005652 | | | 0.66 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3931.00 ave 3931 max 3931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19904.0 ave 19904 max 19904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19904 Ave neighs/atom = 99.520000 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.026 | 7.026 | 7.026 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -704.43085 0 -704.43085 8830.3258 2362.0819 27 0 -704.52614 0 -704.52614 10.121013 2376.9306 Loop time of 0.0335093 on 1 procs for 10 steps with 200 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 = -704.43085066286 -704.52587598667 -704.526144856687 Force two-norm initial, final = 26.268740 0.27530384 Force max component initial, final = 23.602083 0.095812530 Final line search alpha, max atom move = 0.0019582814 0.00018762789 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031555 | 0.031555 | 0.031555 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003684 | 0.0003684 | 0.0003684 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001586 | | | 4.73 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835.00 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19740.0 ave 19740 max 19740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19740 Ave neighs/atom = 98.700000 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 = 2 21 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) = 6.657 | 6.657 | 6.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -704.52614 0 -704.52614 10.121013 Loop time of 2.592e-06 on 1 procs for 0 steps with 200 atoms 115.7% 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 | | 2.592e-06 | | |100.00 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853.00 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19692.0 ave 19692 max 19692 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 = 19692 Ave neighs/atom = 98.460000 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) = 6.657 | 6.657 | 6.657 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 -704.52614 -704.52614 8.0726082 81.562542 3.6100389 10.121013 10.121013 -62.18774 65.164879 27.385901 2.3032318 124.52032 Loop time of 2.666e-06 on 1 procs for 0 steps with 200 atoms 187.5% 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 | | 2.666e-06 | | |100.00 Nlocal: 200.000 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853.00 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19692.0 ave 19692 max 19692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39384.0 ave 39384 max 39384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39384 Ave neighs/atom = 196.92000 Neighbor list builds = 0 Dangerous builds = 0 200 -704.526144856687 eV 2.30323175802724 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00