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 -67.1446 0) to (23.7379 67.1446 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07249 6.24567 5.11945 Created 690 atoms create_atoms CPU = 0.000709057 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07249 6.24567 5.11945 Created 690 atoms create_atoms CPU = 0.000544071 secs 690 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhF49p6/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhF49p6/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 = 8 45 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 10 atoms, new total = 1370 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 = 8 45 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) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4816.9192 0 -4816.9192 2524.9822 26 0 -4838.5248 0 -4838.5248 -2744.7988 Loop time of 0.524122 on 1 procs for 26 steps with 1370 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4816.91918076 -4838.5219039 -4838.52479566 Force two-norm initial, final = 28.6603 0.917713 Force max component initial, final = 7.80364 0.23538 Final line search alpha, max atom move = 0.439291 0.1034 Iterations, force evaluations = 26 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51982 | 0.51982 | 0.51982 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025964 | 0.0025964 | 0.0025964 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001704 | | | 0.33 Nlocal: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6407 ave 6407 max 6407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53082 ave 53082 max 53082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106164 ave 106164 max 106164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106164 Ave neighs/atom = 77.492 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) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -4838.5248 0 -4838.5248 -2744.7988 16319.527 28 0 -4838.5429 0 -4838.5429 -791.38187 16296.343 Loop time of 0.053066 on 1 procs for 2 steps with 1370 atoms 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4838.52479566 -4838.54234265 -4838.54294013 Force two-norm initial, final = 34.0458 0.930156 Force max component initial, final = 27.4197 0.234501 Final line search alpha, max atom move = 0.00035397 8.30062e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052185 | 0.052185 | 0.052185 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006688 | | | 1.26 Nlocal: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449 ave 6449 max 6449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53136 ave 53136 max 53136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106272 ave 106272 max 106272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106272 Ave neighs/atom = 77.5708 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 = 8 45 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) = 12.19 | 12.19 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4838.5429 0 -4838.5429 -791.38187 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1370 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: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449 ave 6449 max 6449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53136 ave 53136 max 53136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106272 ave 106272 max 106272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106272 Ave neighs/atom = 77.5708 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) = 12.19 | 12.19 | 12.19 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 -4838.5429 -4838.5429 23.728647 134.28923 5.1141799 -791.38187 -791.38187 -15.663893 -2370.832 12.350294 2.3547874 428.77214 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1370 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: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449 ave 6449 max 6449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53136 ave 53136 max 53136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106272 ave 106272 max 106272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106272 Ave neighs/atom = 77.5708 Neighbor list builds = 0 Dangerous builds = 0 1370 -4838.54294013375 eV 2.35478739162363 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00