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 -50.0998 0) to (16.6986 50.0998 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91135 4.91135 4.05 Created 206 atoms create_atoms CPU = 0.000200987 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91135 4.91135 4.05 Created 206 atoms create_atoms CPU = 4.60148e-05 secs 206 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 = 5 29 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 = 402 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 = 5 29 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1338.9396 0 -1338.9396 3089.872 45 0 -1345.5188 0 -1345.5188 -4645.8224 Loop time of 0.310946 on 1 procs for 45 steps with 402 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1338.9396421 -1345.51765129 -1345.51882074 Force two-norm initial, final = 12.9551 0.129922 Force max component initial, final = 4.42564 0.0180108 Final line search alpha, max atom move = 1 0.0180108 Iterations, force evaluations = 45 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30741 | 0.30741 | 0.30741 | 0.0 | 98.86 Neigh | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.29 Comm | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001 | | | 0.32 Nlocal: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15728 ave 15728 max 15728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31456 ave 31456 max 31456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31456 Ave neighs/atom = 78.2488 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1345.5188 0 -1345.5188 -4645.8224 6776.415 50 0 -1345.58 0 -1345.58 -709.33241 6740.8401 Loop time of 0.033531 on 1 procs for 5 steps with 402 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1345.51882074 -1345.57863351 -1345.57995809 Force two-norm initial, final = 28.1443 1.05571 Force max component initial, final = 23.4849 0.914925 Final line search alpha, max atom move = 0.000393651 0.000360162 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032935 | 0.032935 | 0.032935 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004542 | | | 1.35 Nlocal: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31424 ave 31424 max 31424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31424 Ave neighs/atom = 78.1692 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 = 5 29 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) = 9.713 | 9.713 | 9.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1345.58 0 -1345.58 -709.33241 Loop time of 9.53674e-07 on 1 procs for 0 steps with 402 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: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31592 ave 31592 max 31592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31592 Ave neighs/atom = 78.5871 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) = 9.713 | 9.713 | 9.713 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 -1345.58 -1345.58 16.685467 100.19954 4.0319018 -709.33241 -709.33241 -118.5178 -1792.9898 -216.48958 2.6224562 256.27996 Loop time of 2.14577e-06 on 1 procs for 0 steps with 402 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: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31592 ave 31592 max 31592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31592 Ave neighs/atom = 78.5871 Neighbor list builds = 0 Dangerous builds = 0 402 -1345.57995809215 eV 2.6224562204857 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00