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 -42.836 0) to (52.4588 42.836 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.99529 5.50703 5.91144 Created 1691 atoms create_atoms CPU = 0.000808954 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.99529 5.50703 5.91144 Created 1691 atoms create_atoms CPU = 0.00069499 secs 1691 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKdmZ5J/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKdmZ5J/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 = 18 29 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 35 atoms, new total = 3347 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 = 18 29 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) = 16.97 | 16.97 | 16.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11619.766 0 -11619.766 13512.835 15 0 -11783.409 0 -11783.409 969.318 Loop time of 0.698144 on 1 procs for 15 steps with 3347 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11619.766319 -11783.4070138 -11783.4094328 Force two-norm initial, final = 112.729 3.47397 Force max component initial, final = 9.83692 0.702597 Final line search alpha, max atom move = 0.286845 0.201537 Iterations, force evaluations = 15 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69465 | 0.69465 | 0.69465 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001951 | | | 0.28 Nlocal: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7961 ave 7961 max 7961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129677 ave 129677 max 129677 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259354 ave 259354 max 259354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259354 Ave neighs/atom = 77.4885 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.97 | 16.97 | 16.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -11783.409 0 -11783.409 969.318 39851.226 18 0 -11783.507 0 -11783.507 2605.7536 39803.724 Loop time of 0.157513 on 1 procs for 3 steps with 3347 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11783.4094328 -11783.501038 -11783.5066909 Force two-norm initial, final = 85.8906 29.4389 Force max component initial, final = 79.3874 21.5945 Final line search alpha, max atom move = 0.00349726 0.0755215 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15588 | 0.15588 | 0.15588 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001339 | | | 0.85 Nlocal: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7940 ave 7940 max 7940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129251 ave 129251 max 129251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258502 ave 258502 max 258502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258502 Ave neighs/atom = 77.2339 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 = 18 29 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) = 15.84 | 15.84 | 15.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11783.507 0 -11783.507 2605.7536 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3347 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: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129253 ave 129253 max 129253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258506 ave 258506 max 258506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258506 Ave neighs/atom = 77.2351 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) = 15.84 | 15.84 | 15.84 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 -11783.507 -11783.507 52.504935 85.672075 8.8487983 2605.7536 2605.7536 869.98507 6154.506 792.76974 2.2718829 1888.4985 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3347 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: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129253 ave 129253 max 129253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258506 ave 258506 max 258506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258506 Ave neighs/atom = 77.2351 Neighbor list builds = 0 Dangerous builds = 0 3347 -11783.5066909306 eV 2.27188285854076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01