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_Al__SM_811588957187_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 -47.9243 0) to (58.6901 47.9243 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.70744 6.16117 6.61362 Created 1699 atoms create_atoms CPU = 0.000798941 secs 1699 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.70744 6.16117 6.61362 Created 1699 atoms create_atoms CPU = 0.000673056 secs 1699 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 = 17 28 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 86 atoms, new total = 3312 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 = 17 28 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) = 16.98 | 16.98 | 16.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10984.177 0 -10984.177 6402.2639 78 0 -11092.195 0 -11092.195 -4683.2381 Loop time of 4.62467 on 1 procs for 78 steps with 3312 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 = -10984.1768999 -11092.1844578 -11092.194759 Force two-norm initial, final = 75.8012 0.407616 Force max component initial, final = 7.05792 0.022305 Final line search alpha, max atom move = 1 0.022305 Iterations, force evaluations = 78 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6 | 4.6 | 4.6 | 0.0 | 99.47 Neigh | 0.0074551 | 0.0074551 | 0.0074551 | 0.0 | 0.16 Comm | 0.0076377 | 0.0076377 | 0.0076377 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009562 | | | 0.21 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129242 ave 129242 max 129242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258484 ave 258484 max 258484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258484 Ave neighs/atom = 78.0447 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17 | 17 | 17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -11092.195 0 -11092.195 -4683.2381 55805.975 82 0 -11092.606 0 -11092.606 -844.61678 55522.106 Loop time of 0.208822 on 1 procs for 4 steps with 3312 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11092.194759 -11092.5974936 -11092.6058642 Force two-norm initial, final = 217.608 9.92168 Force max component initial, final = 183.528 9.72048 Final line search alpha, max atom move = 4.0142e-05 0.0003902 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20713 | 0.20713 | 0.20713 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001397 | | | 0.67 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128899 ave 128899 max 128899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257798 ave 257798 max 257798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257798 Ave neighs/atom = 77.8376 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 = 17 28 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11092.606 0 -11092.606 -844.61678 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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 | | 1.192e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131942 ave 131942 max 131942 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263884 ave 263884 max 263884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263884 Ave neighs/atom = 79.6751 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) = 15.94 | 15.94 | 15.94 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 -11092.606 -11092.606 58.605053 95.848566 9.8842847 -844.61678 -844.61678 280.09318 -2869.5542 55.610643 2.6676896 1739.6408 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131942 ave 131942 max 131942 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263884 ave 263884 max 263884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263884 Ave neighs/atom = 79.6751 Neighbor list builds = 0 Dangerous builds = 0 3312 -11092.6058642384 eV 2.66768961886063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05