LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62039 3.62039 3.62039 Created orthogonal box = (0 -56.5559 0) to (28.2761 56.5559 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09897 5.09897 3.62039 Created 490 atoms create_atoms CPU = 0.000310183 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09897 5.09897 3.62039 Created 490 atoms create_atoms CPU = 0.00016284 secs 490 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 972 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 38 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3399.4728 0 -3399.4728 10795.426 77 0 -3434.3063 0 -3434.3063 -2864.0994 Loop time of 0.96254 on 1 procs for 77 steps with 972 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 = -3399.47280576 -3434.3038219 -3434.30627937 Force two-norm initial, final = 33.9833 0.146993 Force max component initial, final = 9.78157 0.0353181 Final line search alpha, max atom move = 1 0.0353181 Iterations, force evaluations = 77 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95193 | 0.95193 | 0.95193 | 0.0 | 98.90 Neigh | 0.0027101 | 0.0027101 | 0.0027101 | 0.0 | 0.28 Comm | 0.0045455 | 0.0045455 | 0.0045455 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003359 | | | 0.35 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5160 ave 5160 max 5160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37544 ave 37544 max 37544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75088 ave 75088 max 75088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75088 Ave neighs/atom = 77.251 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -3434.3063 0 -3434.3063 -2864.0994 11579.305 79 0 -3434.3242 0 -3434.3242 -364.15752 11558.972 Loop time of 0.037539 on 1 procs for 2 steps with 972 atoms 106.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3434.30627937 -3434.32384332 -3434.32416714 Force two-norm initial, final = 28.9266 0.149097 Force max component initial, final = 20.9178 0.0305144 Final line search alpha, max atom move = 0.000700105 2.13633e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03689 | 0.03689 | 0.03689 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004904 | | | 1.31 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37692 ave 37692 max 37692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75384 ave 75384 max 75384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75384 Ave neighs/atom = 77.5556 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 38 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3434.3242 0 -3434.3242 -364.15752 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37694 ave 37694 max 37694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75388 ave 75388 max 75388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75388 Ave neighs/atom = 77.5597 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) = 10.84 | 10.84 | 10.84 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 -3434.3242 -3434.3242 28.257664 113.11174 3.6163901 -364.15752 -364.15752 -3.6348443 -1089.3228 0.48513846 2.3108488 160.26234 Loop time of 2.14577e-06 on 1 procs for 0 steps with 972 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5136 ave 5136 max 5136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37694 ave 37694 max 37694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75388 ave 75388 max 75388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75388 Ave neighs/atom = 77.5597 Neighbor list builds = 0 Dangerous builds = 0 972 -3434.32416714286 eV 2.31084876233026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01