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 -72.5921 0) to (41.909 72.5921 6.27069) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62957 5.77819 6.27069 Created 1610 atoms create_atoms CPU = 0.000734091 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62957 5.77819 6.27069 Created 1610 atoms create_atoms CPU = 0.000583887 secs 1610 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 = 14 49 3 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 28 atoms, new total = 3192 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 = 14 49 3 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) = 17.71 | 17.71 | 17.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11226.696 0 -11226.696 2108.6318 38 0 -11268.938 0 -11268.938 -5760.8555 Loop time of 1.3458 on 1 procs for 38 steps with 3192 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 = -11226.6956306 -11268.9270273 -11268.9378403 Force two-norm initial, final = 51.2377 0.297243 Force max component initial, final = 10.0784 0.0788484 Final line search alpha, max atom move = 0.911182 0.0718452 Iterations, force evaluations = 38 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 98.69 Neigh | 0.0092621 | 0.0092621 | 0.0092621 | 0.0 | 0.69 Comm | 0.004086 | 0.004086 | 0.004086 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004339 | | | 0.32 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113 ave 10113 max 10113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123542 ave 123542 max 123542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247084 ave 247084 max 247084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247084 Ave neighs/atom = 77.4073 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.72 | 17.72 | 17.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -11268.938 0 -11268.938 -5760.8555 38154.221 41 0 -11269.101 0 -11269.101 -1804.0265 38047.664 Loop time of 0.120362 on 1 procs for 3 steps with 3192 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 = -11268.9378403 -11269.1005131 -11269.1012924 Force two-norm initial, final = 158.628 0.331457 Force max component initial, final = 129.617 0.0838266 Final line search alpha, max atom move = 0.000162554 1.36263e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1187 | 0.1187 | 0.1187 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001285 | | | 1.07 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10125 ave 10125 max 10125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123648 ave 123648 max 123648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247296 ave 247296 max 247296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247296 Ave neighs/atom = 77.4737 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 = 14 49 3 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) = 16.59 | 16.59 | 16.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11269.101 0 -11269.101 -1804.0265 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10125 ave 10125 max 10125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123654 ave 123654 max 123654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247308 ave 247308 max 247308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247308 Ave neighs/atom = 77.4774 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) = 16.59 | 16.59 | 16.59 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 -11269.101 -11269.101 41.86926 145.1843 6.259117 -1804.0265 -1804.0265 -3.2960196 -5407.6871 -1.0963637 2.2982448 1108.5338 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10125 ave 10125 max 10125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123654 ave 123654 max 123654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247308 ave 247308 max 247308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247308 Ave neighs/atom = 77.4774 Neighbor list builds = 0 Dangerous builds = 0 3192 -11269.1012923745 eV 2.29824480668808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01