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 -40.9592 0) to (17.7343 40.9592 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91144 5.11945 6.27002 Created 396 atoms create_atoms CPU = 0.000223875 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91144 5.11945 6.27002 Created 396 atoms create_atoms CPU = 0.000112057 secs 396 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGMV8jY/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXGMV8jY/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 = 6 28 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 40 atoms, new total = 752 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 = 6 28 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) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2636.4675 0 -2636.4675 -3983.6942 18 0 -2642.2554 0 -2642.2554 -9285.5927 Loop time of 0.139427 on 1 procs for 18 steps with 752 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2636.46751473 -2642.25395746 -2642.25544545 Force two-norm initial, final = 9.53741 0.696051 Force max component initial, final = 1.96704 0.174983 Final line search alpha, max atom move = 1 0.174983 Iterations, force evaluations = 18 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13819 | 0.13819 | 0.13819 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005677 | | | 0.41 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28712 ave 28712 max 28712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57424 ave 57424 max 57424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57424 Ave neighs/atom = 76.3617 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -2642.2554 0 -2642.2554 -9285.5927 9108.887 22 0 -2642.3722 0 -2642.3722 -2497.4962 9062.6215 Loop time of 0.039711 on 1 procs for 4 steps with 752 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2642.25544545 -2642.37196434 -2642.37224945 Force two-norm initial, final = 64.0156 1.95472 Force max component initial, final = 48.3829 1.37741 Final line search alpha, max atom move = 0.00426208 0.00587061 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038987 | 0.038987 | 0.038987 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000562 | | | 1.42 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28792 ave 28792 max 28792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57584 ave 57584 max 57584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57584 Ave neighs/atom = 76.5745 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 = 6 28 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) = 10.62 | 10.62 | 10.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2642.3722 0 -2642.3722 -2497.4962 Loop time of 9.53674e-07 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28792 ave 28792 max 28792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57584 ave 57584 max 57584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57584 Ave neighs/atom = 76.5745 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) = 10.62 | 10.62 | 10.62 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 -2642.3722 -2642.3722 17.696143 81.918489 6.2516305 -2497.4962 -2497.4962 -242.98676 -7455.6669 206.16505 2.3991795 607.29292 Loop time of 1.19209e-06 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28792 ave 28792 max 28792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57584 ave 57584 max 57584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57584 Ave neighs/atom = 76.5745 Neighbor list builds = 0 Dangerous builds = 0 752 -2642.37224945389 eV 2.39917948367986 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00