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 -44.634 0) to (15.7792 44.634 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81339 4.69793 5.11945 Created 306 atoms create_atoms CPU = 0.000224113 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.81339 4.69793 5.11945 Created 306 atoms create_atoms CPU = 0.00010705 secs 306 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXhB6wA/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXhB6wA/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 30 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 8 atoms, new total = 604 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 30 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) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2111.8806 0 -2111.8806 6596.713 33 0 -2124.7156 0 -2124.7156 1704.7973 Loop time of 0.363448 on 1 procs for 33 steps with 604 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2111.88064109 -2124.7142079 -2124.71561706 Force two-norm initial, final = 30.5558 0.651214 Force max component initial, final = 10.449 0.236261 Final line search alpha, max atom move = 0.120167 0.0283909 Iterations, force evaluations = 33 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36015 | 0.36015 | 0.36015 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001362 | | | 0.37 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23414 ave 23414 max 23414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46828 ave 46828 max 46828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46828 Ave neighs/atom = 77.5298 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2124.7156 0 -2124.7156 1704.7973 7211.1498 34 0 -2124.7165 0 -2124.7165 1338.7062 7213.0795 Loop time of 0.00908184 on 1 procs for 1 steps with 604 atoms 110.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2124.71561706 -2124.71561706 -2124.71651542 Force two-norm initial, final = 3.90769 1.30393 Force max component initial, final = 3.61194 1.01136 Final line search alpha, max atom move = 0.000276859 0.000280004 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0089071 | 0.0089071 | 0.0089071 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000128 | | | 1.41 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23342 ave 23342 max 23342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46684 ave 46684 max 46684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46684 Ave neighs/atom = 77.2914 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 30 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) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2124.7165 0 -2124.7165 1338.7062 Loop time of 0 on 1 procs for 0 steps with 604 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 | | 0 | | | 0.00 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23342 ave 23342 max 23342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46684 ave 46684 max 46684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46684 Ave neighs/atom = 77.2914 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) = 10.22 | 10.22 | 10.22 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 -2124.7165 -2124.7165 15.785934 89.267954 5.1186433 1338.7062 1338.7062 -111.09543 4351.8225 -224.60843 2.3297025 408.38711 Loop time of 1.19209e-06 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23342 ave 23342 max 23342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46684 ave 46684 max 46684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46684 Ave neighs/atom = 77.2914 Neighbor list builds = 0 Dangerous builds = 0 604 -2124.71651541652 eV 2.32970254580638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00