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 -58.3744 0) to (29.1854 58.3744 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04105 4.04105 3.62 Created 522 atoms create_atoms CPU = 0.00019002 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04105 4.04105 3.62 Created 522 atoms create_atoms CPU = 8.51154e-05 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhcRlid/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhcRlid/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 = 10 39 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 6 atoms, new total = 1038 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 = 10 39 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) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3617.3566 0 -3617.3566 14395.385 26 0 -3660.7469 0 -3660.7469 1809.7834 Loop time of 0.346198 on 1 procs for 26 steps with 1038 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3617.35656765 -3660.74656153 -3660.74689647 Force two-norm initial, final = 36.6985 2.48272 Force max component initial, final = 7.81642 0.836765 Final line search alpha, max atom move = 0.256513 0.214641 Iterations, force evaluations = 26 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34328 | 0.34328 | 0.34328 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00122 | | | 0.35 Nlocal: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40342 ave 40342 max 40342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80684 ave 80684 max 80684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80684 Ave neighs/atom = 77.7303 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3660.7469 0 -3660.7469 1809.7834 12334.626 28 0 -3660.7659 0 -3660.7659 -379.50046 12353.981 Loop time of 0.040098 on 1 procs for 2 steps with 1038 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 = -3660.74689647 -3660.76238145 -3660.76585133 Force two-norm initial, final = 26.4649 2.86762 Force max component initial, final = 21.6167 1.1128 Final line search alpha, max atom move = 0.000343631 0.000382392 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039339 | 0.039339 | 0.039339 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005748 | | | 1.43 Nlocal: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40220 ave 40220 max 40220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80440 ave 80440 max 80440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80440 Ave neighs/atom = 77.4952 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 = 10 39 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) = 10.97 | 10.97 | 10.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3660.7659 0 -3660.7659 -379.50046 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1038 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: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40220 ave 40220 max 40220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80440 ave 80440 max 80440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80440 Ave neighs/atom = 77.4952 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) = 10.97 | 10.97 | 10.97 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 -3660.7659 -3660.7659 29.177626 116.74873 3.626643 -379.50046 -379.50046 144.27972 -1146.9581 -135.82304 2.2784096 316.36917 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1038 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: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40220 ave 40220 max 40220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80440 ave 80440 max 80440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80440 Ave neighs/atom = 77.4952 Neighbor list builds = 0 Dangerous builds = 0 1038 -3660.76585133109 eV 2.27840962891927 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00