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 -43.4483 0) to (15.36 43.4483 5.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12 6.03398 5.12 Created 292 atoms create_atoms CPU = 0.000363111 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12 6.03398 5.12 Created 292 atoms create_atoms CPU = 0.000217199 secs 292 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 = 6 29 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 16 atoms, new total = 568 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 = 6 29 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) = 11.26 | 11.26 | 11.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1999.6091 0 -1999.6091 -4928.4535 13 0 -2003.1241 0 -2003.1241 -10217.871 Loop time of 0.106947 on 1 procs for 13 steps with 568 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.60906626 -2003.12226959 -2003.12413722 Force two-norm initial, final = 7.12852 0.101768 Force max component initial, final = 1.3752 0.00997193 Final line search alpha, max atom move = 1 0.00997193 Iterations, force evaluations = 13 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10587 | 0.10587 | 0.10587 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004816 | | | 0.45 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21744 ave 21744 max 21744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 76.5634 Neighbor list builds = 0 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -2003.1241 0 -2003.1241 -10217.871 6833.8204 17 0 -2003.2019 0 -2003.2019 -3753.6909 6802.249 Loop time of 0.0303769 on 1 procs for 4 steps with 568 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2003.12413722 -2003.20018025 -2003.20191007 Force two-norm initial, final = 45.3771 0.114914 Force max component initial, final = 35.074 0.0120055 Final line search alpha, max atom move = 0.000291363 3.49797e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02974 | 0.02974 | 0.02974 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004938 | | | 1.63 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21880 ave 21880 max 21880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43760 ave 43760 max 43760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43760 Ave neighs/atom = 77.0423 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 = 6 29 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) = 10.14 | 10.14 | 10.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2003.2019 0 -2003.2019 -3753.6909 Loop time of 9.53674e-07 on 1 procs for 0 steps with 568 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3527 ave 3527 max 3527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21888 ave 21888 max 21888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43776 ave 43776 max 43776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43776 Ave neighs/atom = 77.0704 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) = 10.14 | 10.14 | 10.14 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 -2003.2019 -2003.2019 15.30675 86.896521 5.1140755 -3753.6909 -3753.6909 2.6443745 -11262.02 -1.6971604 2.3744711 443.14757 Loop time of 1.19209e-06 on 1 procs for 0 steps with 568 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 | | 1.192e-06 | | |100.00 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3527 ave 3527 max 3527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21888 ave 21888 max 21888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43776 ave 43776 max 43776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43776 Ave neighs/atom = 77.0704 Neighbor list builds = 0 Dangerous builds = 0 568 -2003.20191006889 eV 2.37447114420395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00