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_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62039 3.62039 3.62039 Created orthogonal box = (0 -65.5716 0) to (23.1818 65.5716 5.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2195 5.59727 5.12 Created 658 atoms create_atoms CPU = 0.000596046 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2195 5.59727 5.12 Created 658 atoms create_atoms CPU = 0.000427961 secs 658 atoms in group lower Displacing atoms ... 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 44 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 12 atoms, new total = 1304 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 44 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) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4583.7962 0 -4583.7962 2865.6517 46 0 -4609.8253 0 -4609.8253 -6428.2093 Loop time of 0.676511 on 1 procs for 46 steps with 1304 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4583.79619245 -4609.82115971 -4609.82528363 Force two-norm initial, final = 37.4863 0.163459 Force max component initial, final = 11.2255 0.0310603 Final line search alpha, max atom move = 1 0.0310603 Iterations, force evaluations = 46 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66785 | 0.66785 | 0.66785 | 0.0 | 98.72 Neigh | 0.002732 | 0.002732 | 0.002732 | 0.0 | 0.40 Comm | 0.0034313 | 0.0034313 | 0.0034313 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002498 | | | 0.37 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6256 ave 6256 max 6256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50510 ave 50510 max 50510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101020 ave 101020 max 101020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101020 Ave neighs/atom = 77.4693 Neighbor list builds = 1 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -4609.8253 0 -4609.8253 -6428.2093 15565.487 50 0 -4609.9314 0 -4609.9314 -1829.6242 15514.829 Loop time of 0.0466981 on 1 procs for 4 steps with 1304 atoms 107.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4609.82528363 -4609.93049635 -4609.93135373 Force two-norm initial, final = 75.521 0.190884 Force max component initial, final = 68.8186 0.0329228 Final line search alpha, max atom move = 0.000151092 4.97436e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04579 | 0.04579 | 0.04579 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006957 | | | 1.49 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50456 ave 50456 max 50456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100912 ave 100912 max 100912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100912 Ave neighs/atom = 77.3865 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 44 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) = 12.07 | 12.07 | 12.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4609.9314 0 -4609.9314 -1829.6242 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50478 ave 50478 max 50478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100956 ave 100956 max 100956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100956 Ave neighs/atom = 77.4202 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) = 12.07 | 12.07 | 12.07 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 -4609.9314 -4609.9314 23.173821 131.14322 5.1050911 -1829.6242 -1829.6242 -2.1693079 -5485.7038 -0.99942367 2.3991104 490.91156 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50478 ave 50478 max 50478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100956 ave 100956 max 100956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100956 Ave neighs/atom = 77.4202 Neighbor list builds = 0 Dangerous builds = 0 1304 -4609.93135372601 eV 2.39911044284794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00