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_EtesamiAsadi_2018_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -72.5844 0) to (41.9045 72.5844 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62897 5.77757 6.27002 Created 1610 atoms create_atoms CPU = 0.000742197 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62897 5.77757 6.27002 Created 1610 atoms create_atoms CPU = 0.00061202 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) = 17.37 | 17.37 | 17.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11234.184 0 -11234.184 1127.9712 28 0 -11269.243 0 -11269.243 -6522.5266 Loop time of 1.92415 on 1 procs for 28 steps with 3192 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11234.1844798 -11269.2318823 -11269.2428563 Force two-norm initial, final = 45.9299 0.29281 Force max component initial, final = 8.6244 0.0455314 Final line search alpha, max atom move = 1 0.0455314 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.909 | 1.909 | 1.909 | 0.0 | 99.21 Neigh | 0.0094068 | 0.0094068 | 0.0094068 | 0.0 | 0.49 Comm | 0.0026889 | 0.0026889 | 0.0026889 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003066 | | | 0.16 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123628 ave 123628 max 123628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247256 ave 247256 max 247256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247256 Ave neighs/atom = 77.4612 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -11269.243 0 -11269.243 -6522.5266 38141.997 31 0 -11269.444 0 -11269.444 -2035.4196 38021.184 Loop time of 0.214631 on 1 procs for 3 steps with 3192 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11269.2428563 -11269.4439962 -11269.4441843 Force two-norm initial, final = 177.157 0.319153 Force max component initial, final = 137.017 0.0807272 Final line search alpha, max atom move = 0.0003566 2.87873e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21321 | 0.21321 | 0.21321 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001153 | | | 0.54 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8672 ave 8672 max 8672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123668 ave 123668 max 123668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247336 ave 247336 max 247336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247336 Ave neighs/atom = 77.4862 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) = 16.25 | 16.25 | 16.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11269.444 0 -11269.444 -2035.4196 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: 8672 ave 8672 max 8672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123686 ave 123686 max 123686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247372 ave 247372 max 247372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247372 Ave neighs/atom = 77.4975 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) = 16.25 | 16.25 | 16.25 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 -11269.444 -11269.444 41.848827 145.16879 6.2584832 -2035.4196 -2035.4196 -3.3972472 -6101.7462 -1.1153903 2.3053378 1119.9678 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8672 ave 8672 max 8672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123686 ave 123686 max 123686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247372 ave 247372 max 247372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247372 Ave neighs/atom = 77.4975 Neighbor list builds = 0 Dangerous builds = 0 3192 -11269.4441843141 eV 2.3053377705146 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02