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 -44.7805 0) to (14.9256 44.7805 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38989 4.38989 3.62 Created 206 atoms create_atoms CPU = 0.000213146 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38989 4.38989 3.62 Created 206 atoms create_atoms CPU = 7.00951e-05 secs 206 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXA4AjyF/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXA4AjyF/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 = 5 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 = 404 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 = 5 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) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1415.881 0 -1415.881 115.50131 29 0 -1421.501 0 -1421.501 -2339.9225 Loop time of 0.173124 on 1 procs for 29 steps with 404 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 = -1415.88100608 -1421.49978114 -1421.50102203 Force two-norm initial, final = 16.7389 0.158493 Force max component initial, final = 5.60922 0.0509126 Final line search alpha, max atom move = 1 0.0509126 Iterations, force evaluations = 29 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17137 | 0.17137 | 0.17137 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007169 | | | 0.41 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15588 ave 15588 max 15588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31176 ave 31176 max 31176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31176 Ave neighs/atom = 77.1683 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1421.501 0 -1421.501 -2339.9225 4839.0597 31 0 -1421.5098 0 -1421.5098 468.98786 4828.9982 Loop time of 0.013061 on 1 procs for 2 steps with 404 atoms 153.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1421.50102203 -1421.50843327 -1421.50977174 Force two-norm initial, final = 11.2696 2.00026 Force max component initial, final = 9.61275 1.77599 Final line search alpha, max atom move = 0.000436026 0.000774378 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012768 | 0.012768 | 0.012768 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000222 | | | 1.70 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31208 ave 31208 max 31208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31208 Ave neighs/atom = 77.2475 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 = 5 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) = 9.675 | 9.675 | 9.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1421.5098 0 -1421.5098 468.98786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31208 ave 31208 max 31208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31208 Ave neighs/atom = 77.2475 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) = 9.675 | 9.675 | 9.675 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 -1421.5098 -1421.5098 14.923418 89.561094 3.6130116 468.98786 468.98786 589.15497 520.48405 297.32457 2.3900616 232.66119 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31208 ave 31208 max 31208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31208 Ave neighs/atom = 77.2475 Neighbor list builds = 0 Dangerous builds = 0 404 -1421.50977173562 eV 2.39006162470978 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00