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 -43.2462 0) to (24.9659 43.2462 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.56997 6.06907 7.0148 Created 458 atoms create_atoms CPU = 0.00036478 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.56997 6.06907 7.0148 Created 458 atoms create_atoms CPU = 0.000200987 secs 458 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 = 8 25 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 = 900 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 = 8 25 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) = 11.87 | 11.87 | 11.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2982.8978 0 -2982.8978 6631.5509 81 0 -3008.9861 0 -3008.9861 -2583.5382 Loop time of 1.39189 on 1 procs for 81 steps with 900 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2982.89784166 -3008.98340315 -3008.98608071 Force two-norm initial, final = 44.129 0.185579 Force max component initial, final = 14.389 0.0294216 Final line search alpha, max atom move = 1 0.0294216 Iterations, force evaluations = 81 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3827 | 1.3827 | 1.3827 | 0.0 | 99.34 Neigh | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.14 Comm | 0.0034838 | 0.0034838 | 0.0034838 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00368 | | | 0.26 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3560 ave 3560 max 3560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35092 ave 35092 max 35092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70184 ave 70184 max 70184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70184 Ave neighs/atom = 77.9822 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -3008.9861 0 -3008.9861 -2583.5382 15147.475 83 0 -3009.0119 0 -3009.0119 -718.44259 15109.907 Loop time of 0.0283649 on 1 procs for 2 steps with 900 atoms 105.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3008.98608071 -3009.01075927 -3009.01189726 Force two-norm initial, final = 29.3506 0.541449 Force max component initial, final = 21.1206 0.38815 Final line search alpha, max atom move = 0.000206287 8.00703e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02804 | 0.02804 | 0.02804 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002508 | | | 0.88 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974 ave 3974 max 3974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35168 ave 35168 max 35168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70336 ave 70336 max 70336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70336 Ave neighs/atom = 78.1511 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 = 8 25 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) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3009.0119 0 -3009.0119 -718.44259 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35254 ave 35254 max 35254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70508 ave 70508 max 70508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70508 Ave neighs/atom = 78.3422 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) = 10.76 | 10.76 | 10.76 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 -3009.0119 -3009.0119 24.93366 86.49241 7.0064459 -718.44259 -718.44259 -34.469931 -2161.9662 41.10839 2.5882989 719.61897 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35254 ave 35254 max 35254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70508 ave 70508 max 70508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70508 Ave neighs/atom = 78.3422 Neighbor list builds = 0 Dangerous builds = 0 900 -3009.01189726373 eV 2.58829887215836 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01