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 -70.1521 0) to (28.6378 70.1521 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.87308 6.0795 6.61362 Created 1204 atoms create_atoms CPU = 0.000412941 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.87308 6.0795 6.61362 Created 1204 atoms create_atoms CPU = 0.000296116 secs 1204 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 = 9 41 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 24 atoms, new total = 2384 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 = 9 41 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) = 14.81 | 14.81 | 14.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7948.1699 0 -7948.1699 5153.3134 37 0 -7992.0841 0 -7992.0841 -1495.5918 Loop time of 1.57824 on 1 procs for 37 steps with 2384 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7948.16990644 -7992.07630599 -7992.08414875 Force two-norm initial, final = 48.6542 0.358959 Force max component initial, final = 8.25101 0.0244003 Final line search alpha, max atom move = 1 0.0244003 Iterations, force evaluations = 37 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003427 | | | 0.22 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92600 ave 92600 max 92600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185200 ave 185200 max 185200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185200 Ave neighs/atom = 77.6846 Neighbor list builds = 0 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.84 | 14.84 | 14.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -7992.0841 0 -7992.0841 -1495.5918 39860.343 39 0 -7992.1376 0 -7992.1376 173.9648 39773.91 Loop time of 0.0734251 on 1 procs for 2 steps with 2384 atoms 109.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7992.08414875 -7992.13273225 -7992.13756702 Force two-norm initial, final = 66.7007 6.09705 Force max component initial, final = 57.507 6.03426 Final line search alpha, max atom move = 5.44966e-05 0.000328847 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072795 | 0.072795 | 0.072795 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004928 | | | 0.67 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93618 ave 93618 max 93618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187236 ave 187236 max 187236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187236 Ave neighs/atom = 78.5386 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 = 9 41 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) = 13.72 | 13.72 | 13.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7992.1376 0 -7992.1376 173.9648 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93898 ave 93898 max 93898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187796 ave 187796 max 187796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187796 Ave neighs/atom = 78.7735 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) = 13.72 | 13.72 | 13.72 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 -7992.1376 -7992.1376 28.619133 140.30418 9.9053818 173.9648 173.9648 242.91425 310.88351 -31.903371 2.616413 836.42483 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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 | | 1.907e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93898 ave 93898 max 93898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187796 ave 187796 max 187796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187796 Ave neighs/atom = 78.7735 Neighbor list builds = 0 Dangerous builds = 0 2384 -7992.13756701777 eV 2.61641303381722 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01