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_Wagner_2007_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -65.1636 0) to (46.0751 65.1636 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25711 6.03333 5.11945 Created 1299 atoms create_atoms CPU = 0.000972986 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25711 6.03333 5.11945 Created 1299 atoms create_atoms CPU = 0.000855923 secs 1299 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXpWWHO2/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXpWWHO2/Cu.meam with DATE: 2007-06-11 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 = 16 44 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 15 atoms, new total = 2583 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 = 16 44 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) = 16.39 | 16.39 | 16.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9066.9104 0 -9066.9104 5525.6095 27 0 -9112.8872 0 -9112.8872 1770.8694 Loop time of 0.898178 on 1 procs for 27 steps with 2583 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9066.91040427 -9112.88717678 -9112.88720415 Force two-norm initial, final = 42.4022 1.17518 Force max component initial, final = 6.56708 0.272878 Final line search alpha, max atom move = 0.234517 0.0639947 Iterations, force evaluations = 27 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8917 | 0.8917 | 0.8917 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002818 | | | 0.31 Nlocal: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9862 ave 9862 max 9862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100202 ave 100202 max 100202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200404 ave 200404 max 200404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200404 Ave neighs/atom = 77.5858 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.39 | 16.39 | 16.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -9112.8872 0 -9112.8872 1770.8694 30741.484 28 0 -9112.8912 0 -9112.8912 1066.0552 30757.191 Loop time of 0.0599191 on 1 procs for 1 steps with 2583 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9112.88720415 -9112.88720415 -9112.89123276 Force two-norm initial, final = 22.0473 2.88889 Force max component initial, final = 17.9052 2.21008 Final line search alpha, max atom move = 5.58496e-05 0.000123432 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059162 | 0.059162 | 0.059162 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005586 | | | 0.93 Nlocal: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9848 ave 9848 max 9848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99950 ave 99950 max 99950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199900 ave 199900 max 199900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199900 Ave neighs/atom = 77.3906 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 = 16 44 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) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9112.8912 0 -9112.8912 1066.0552 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2583 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 | | 1.907e-06 | | |100.00 Nlocal: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9848 ave 9848 max 9848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99950 ave 99950 max 99950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199900 ave 199900 max 199900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199900 Ave neighs/atom = 77.3906 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) = 15.26 | 15.26 | 15.26 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 -9112.8912 -9112.8912 46.084894 130.32724 5.1209776 1066.0552 1066.0552 -115.15004 3239.2072 74.108572 2.3364877 1273.3475 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2583 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: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9848 ave 9848 max 9848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99950 ave 99950 max 99950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199900 ave 199900 max 199900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199900 Ave neighs/atom = 77.3906 Neighbor list builds = 0 Dangerous builds = 0 2583 -9112.89123276049 eV 2.3364877350618 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01