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_PascuetFernandez_2015_AlU__SM_721930391003_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -65.8087 0) to (13.4323 65.8087 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1056 5.98224 6.61362 Created 530 atoms create_atoms CPU = 0.000410795 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1056 5.98224 6.61362 Created 530 atoms create_atoms CPU = 0.000251055 secs 530 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 38 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 16 atoms, new total = 1044 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 38 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3485.2974 0 -3485.2974 1981.5339 41 0 -3498.2248 0 -3498.2248 -3673.3903 Loop time of 0.719436 on 1 procs for 41 steps with 1044 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3485.29737745 -3498.22128161 -3498.22477449 Force two-norm initial, final = 19.5553 0.224706 Force max component initial, final = 5.72006 0.0217059 Final line search alpha, max atom move = 1 0.0217059 Iterations, force evaluations = 41 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7116 | 0.7116 | 0.7116 | 0.0 | 98.91 Neigh | 0.0036268 | 0.0036268 | 0.0036268 | 0.0 | 0.50 Comm | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001883 | | | 0.26 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40768 ave 40768 max 40768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81536 ave 81536 max 81536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81536 Ave neighs/atom = 78.0996 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -3498.2248 0 -3498.2248 -3673.3903 17538.618 44 0 -3498.2933 0 -3498.2933 -798.68897 17472.196 Loop time of 0.041563 on 1 procs for 3 steps with 1044 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3498.22477449 -3498.29299946 -3498.29332892 Force two-norm initial, final = 51.1264 0.711819 Force max component initial, final = 38.1092 0.5714 Final line search alpha, max atom move = 0.000489486 0.000279692 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041058 | 0.041058 | 0.041058 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003898 | | | 0.94 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81608 ave 81608 max 81608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81608 Ave neighs/atom = 78.1686 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 38 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) = 11.12 | 11.12 | 11.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3498.2933 0 -3498.2933 -798.68897 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41044 ave 41044 max 41044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82088 ave 82088 max 82088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82088 Ave neighs/atom = 78.6284 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) = 11.12 | 11.12 | 11.12 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 -3498.2933 -3498.2933 13.402269 131.61749 9.9050251 -798.68897 -798.68897 32.125885 -2480.5081 52.315265 2.6151671 506.03475 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41044 ave 41044 max 41044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82088 ave 82088 max 82088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82088 Ave neighs/atom = 78.6284 Neighbor list builds = 0 Dangerous builds = 0 1044 -3498.29332891768 eV 2.61516708672728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00