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 -72.5844 0) to (41.9045 72.5844 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62897 5.77757 6.27002 Created 1610 atoms create_atoms CPU = 0.00112319 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62897 5.77757 6.27002 Created 1610 atoms create_atoms CPU = 0.000981092 secs 1610 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLU1JCp/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLU1JCp/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 = 14 49 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 28 atoms, new total = 3192 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 = 14 49 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) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11212.803 0 -11212.803 1632.2914 24 0 -11256.04 0 -11256.04 -3066.6486 Loop time of 1.02953 on 1 procs for 24 steps with 3192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11212.8027418 -11256.035448 -11256.0402761 Force two-norm initial, final = 46.3488 1.68039 Force max component initial, final = 8.41886 0.375742 Final line search alpha, max atom move = 0.243546 0.0915107 Iterations, force evaluations = 24 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002989 | | | 0.29 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8638 ave 8638 max 8638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123452 ave 123452 max 123452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246904 ave 246904 max 246904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246904 Ave neighs/atom = 77.3509 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.35 | 17.35 | 17.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -11256.04 0 -11256.04 -3066.6486 38141.996 26 0 -11256.112 0 -11256.112 -400.3981 38067.66 Loop time of 0.0926931 on 1 procs for 2 steps with 3192 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11256.0402761 -11256.1115687 -11256.1122207 Force two-norm initial, final = 104.218 3.22126 Force max component initial, final = 81.9291 2.76148 Final line search alpha, max atom move = 0.000115073 0.000317772 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091639 | 0.091639 | 0.091639 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008442 | | | 0.91 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8641 ave 8641 max 8641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123480 ave 123480 max 123480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246960 ave 246960 max 246960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246960 Ave neighs/atom = 77.3684 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 = 14 49 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) = 16.23 | 16.23 | 16.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11256.112 0 -11256.112 -400.3981 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8641 ave 8641 max 8641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123488 ave 123488 max 123488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246976 ave 246976 max 246976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246976 Ave neighs/atom = 77.3734 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) = 16.23 | 16.23 | 16.23 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 -11256.112 -11256.112 41.870621 145.16879 6.2628718 -400.3981 -400.3981 116.13021 -1310.2404 -7.0841132 2.3002575 1261.3308 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8641 ave 8641 max 8641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123488 ave 123488 max 123488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246976 ave 246976 max 246976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246976 Ave neighs/atom = 77.3734 Neighbor list builds = 0 Dangerous builds = 0 3192 -11256.1122206955 eV 2.30025751530258 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01