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 -71.6836 0) to (43.8949 71.6836 8.8681) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07628 5.12 5.91207 Created 2358 atoms create_atoms CPU = 0.000991106 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07628 5.12 5.91207 Created 2358 atoms create_atoms CPU = 0.000860929 secs 2358 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 = 15 48 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 48 atoms, new total = 4668 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 = 15 48 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) = 19.6 | 19.6 | 19.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16381.867 0 -16381.867 4433.5272 69 0 -16481.709 0 -16481.709 -5393.8082 Loop time of 3.96539 on 1 procs for 69 steps with 4668 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16381.8669253 -16481.6927515 -16481.7090478 Force two-norm initial, final = 96.8013 0.393411 Force max component initial, final = 10.8573 0.0417234 Final line search alpha, max atom move = 1 0.0417234 Iterations, force evaluations = 69 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9445 | 3.9445 | 3.9445 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091105 | 0.0091105 | 0.0091105 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01176 | | | 0.30 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10827 ave 10827 max 10827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180540 ave 180540 max 180540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361080 ave 361080 max 361080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361080 Ave neighs/atom = 77.3522 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.6 | 19.6 | 19.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -16481.709 0 -16481.709 -5393.8082 55807.701 72 0 -16482.026 0 -16482.026 -608.31071 55618.934 Loop time of 0.207216 on 1 procs for 3 steps with 4668 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16481.7090478 -16482.0254751 -16482.0255422 Force two-norm initial, final = 263.954 0.444468 Force max component initial, final = 194.411 0.0979196 Final line search alpha, max atom move = 0.000566645 5.54856e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20504 | 0.20504 | 0.20504 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001771 | | | 0.85 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341 ave 10341 max 10341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180738 ave 180738 max 180738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361476 ave 361476 max 361476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361476 Ave neighs/atom = 77.437 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 = 15 48 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) = 18.47 | 18.47 | 18.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16482.026 0 -16482.026 -608.31071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341 ave 10341 max 10341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180756 ave 180756 max 180756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361512 ave 361512 max 361512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361512 Ave neighs/atom = 77.4447 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) = 18.47 | 18.47 | 18.47 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 -16482.026 -16482.026 43.821527 143.36724 8.8528933 -608.31071 -608.31071 2.8159899 -1827.7677 0.019587325 2.2638012 1872.7457 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 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 | | 2.146e-06 | | |100.00 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341 ave 10341 max 10341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180756 ave 180756 max 180756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361512 ave 361512 max 361512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361512 Ave neighs/atom = 77.4447 Neighbor list builds = 0 Dangerous builds = 0 4668 -16482.0255421971 eV 2.26380115704927 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04