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 -38.9922 0) to (19.4943 38.9922 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70552 4.70552 3.62 Created 233 atoms create_atoms CPU = 0.00022316 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70552 4.70552 3.62 Created 233 atoms create_atoms CPU = 9.98974e-05 secs 233 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcUrIdo/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcUrIdo/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 = 7 26 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 7 atoms, new total = 459 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 = 7 26 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) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1603.0832 0 -1603.0832 3577.2087 14 0 -1613.1334 0 -1613.1334 -2740.174 Loop time of 0.103171 on 1 procs for 14 steps with 459 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1603.08321102 -1613.13238416 -1613.13344986 Force two-norm initial, final = 21.505 0.975394 Force max component initial, final = 6.74663 0.470591 Final line search alpha, max atom move = 0.12719 0.0598543 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10216 | 0.10216 | 0.10216 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003977 | | | 0.39 Nlocal: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17683 ave 17683 max 17683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35366 ave 35366 max 35366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35366 Ave neighs/atom = 77.0501 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -1613.1334 0 -1613.1334 -2740.174 5503.3105 17 0 -1613.1534 0 -1613.1534 725.00544 5489.2396 Loop time of 0.0221081 on 1 procs for 3 steps with 459 atoms 135.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1613.13344986 -1613.15261733 -1613.15342901 Force two-norm initial, final = 19.8204 1.20922 Force max component initial, final = 16.0032 0.600009 Final line search alpha, max atom move = 0.00100123 0.000600749 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02158 | 0.02158 | 0.02158 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004034 | | | 1.82 Nlocal: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17679 ave 17679 max 17679 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35358 ave 35358 max 35358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35358 Ave neighs/atom = 77.0327 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 = 7 26 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) = 9.759 | 9.759 | 9.759 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1613.1534 0 -1613.1534 725.00544 Loop time of 1.19209e-06 on 1 procs for 0 steps with 459 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: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17681 ave 17681 max 17681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35362 ave 35362 max 35362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35362 Ave neighs/atom = 77.0414 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) = 9.759 | 9.759 | 9.759 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 -1613.1534 -1613.1534 19.452838 77.984426 3.6184397 725.00544 725.00544 135.56811 2214.501 -175.05279 2.2874392 329.77774 Loop time of 9.53674e-07 on 1 procs for 0 steps with 459 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: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17681 ave 17681 max 17681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35362 ave 35362 max 35362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35362 Ave neighs/atom = 77.0414 Neighbor list builds = 0 Dangerous builds = 0 459 -1613.15342900999 eV 2.28743922910801 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00