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 -59.9386 0) to (48.9363 59.9386 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03325 5.74714 6.61362 Created 1757 atoms create_atoms CPU = 0.000736952 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03325 5.74714 6.61362 Created 1757 atoms create_atoms CPU = 0.000607967 secs 1757 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 = 14 35 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 45 atoms, new total = 3469 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 = 14 35 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) = 17.28 | 17.28 | 17.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11554.768 0 -11554.768 4074.101 30 0 -11618.316 0 -11618.316 -1861.5287 Loop time of 1.83317 on 1 procs for 30 steps with 3469 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11554.7675664 -11618.3061962 -11618.3164446 Force two-norm initial, final = 68.2148 0.400747 Force max component initial, final = 13.3226 0.0211053 Final line search alpha, max atom move = 1 0.0211053 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8152 | 1.8152 | 1.8152 | 0.0 | 99.02 Neigh | 0.010654 | 0.010654 | 0.010654 | 0.0 | 0.58 Comm | 0.003324 | 0.003324 | 0.003324 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003943 | | | 0.22 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8552 ave 8552 max 8552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135514 ave 135514 max 135514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271028 ave 271028 max 271028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271028 Ave neighs/atom = 78.1286 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -11618.316 0 -11618.316 -1861.5287 58196.674 32 0 -11618.398 0 -11618.398 -140.98667 58065.188 Loop time of 0.139474 on 1 procs for 2 steps with 3469 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11618.3164446 -11618.3971657 -11618.3984344 Force two-norm initial, final = 102.423 1.17697 Force max component initial, final = 73.097 0.832524 Final line search alpha, max atom move = 0.000100814 8.39297e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13847 | 0.13847 | 0.13847 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007989 | | | 0.57 Nlocal: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8552 ave 8552 max 8552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135542 ave 135542 max 135542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271084 ave 271084 max 271084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271084 Ave neighs/atom = 78.1447 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 = 14 35 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) = 16.19 | 16.19 | 16.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11618.398 0 -11618.398 -140.98667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3469 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: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8552 ave 8552 max 8552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135741 ave 135741 max 135741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271482 ave 271482 max 271482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271482 Ave neighs/atom = 78.2594 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) = 16.19 | 16.19 | 16.19 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 -11618.398 -11618.398 48.880704 119.87712 9.9092797 -140.98667 -140.98667 -19.945768 -425.96003 22.945781 2.5556775 1982.5523 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3469 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: 3469 ave 3469 max 3469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8552 ave 8552 max 8552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135741 ave 135741 max 135741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271482 ave 271482 max 271482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271482 Ave neighs/atom = 78.2594 Neighbor list builds = 0 Dangerous builds = 0 3469 -11618.3984344191 eV 2.55567747349538 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02