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 -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 = 0.000908852 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 = 0.000699043 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 42 atoms, new total = 3472 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) = 17.25 | 17.25 | 17.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11563.969 0 -11563.969 4288.8842 65 0 -11628.525 0 -11628.525 -1481.2743 Loop time of 4.2051 on 1 procs for 65 steps with 3472 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 = -11563.9692082 -11628.5131914 -11628.5246048 Force two-norm initial, final = 61.0725 0.39243 Force max component initial, final = 7.42337 0.0194772 Final line search alpha, max atom move = 1 0.0194772 Iterations, force evaluations = 65 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1784 | 4.1784 | 4.1784 | 0.0 | 99.37 Neigh | 0.010706 | 0.010706 | 0.010706 | 0.0 | 0.25 Comm | 0.0071335 | 0.0071335 | 0.0071335 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00881 | | | 0.21 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135787 ave 135787 max 135787 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271574 ave 271574 max 271574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271574 Ave neighs/atom = 78.2183 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.28 | 17.28 | 17.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -11628.525 0 -11628.525 -1481.2743 58196.674 67 0 -11628.615 0 -11628.615 322.60879 58059.503 Loop time of 0.144232 on 1 procs for 2 steps with 3472 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11628.5246048 -11628.610618 -11628.6149305 Force two-norm initial, final = 107.573 1.89408 Force max component initial, final = 81.9956 1.46576 Final line search alpha, max atom move = 5.20107e-05 7.62349e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14314 | 0.14314 | 0.14314 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008814 | | | 0.61 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135672 ave 135672 max 135672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271344 ave 271344 max 271344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271344 Ave neighs/atom = 78.1521 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) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11628.615 0 -11628.615 322.60879 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136104 ave 136104 max 136104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272208 ave 272208 max 272208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272208 Ave neighs/atom = 78.4009 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) = 16.16 | 16.16 | 16.16 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 -11628.615 -11628.615 48.884492 119.87712 9.9075416 322.60879 322.60879 40.405316 958.49038 -31.069319 2.5366083 2120.0654 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136104 ave 136104 max 136104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272208 ave 272208 max 272208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272208 Ave neighs/atom = 78.4009 Neighbor list builds = 0 Dangerous builds = 0 3472 -11628.614930524 eV 2.53660828067573 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04