LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -59.8016 0) to (59.7975 59.8016 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms create_atoms CPU = 0.000362158 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48601 5.48601 4.05 Created 874 atoms create_atoms CPU = 0.000234127 secs 874 atoms in group lower Displacing atoms ... Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 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 = 18 35 2 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 26 atoms, new total = 1722 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 = 18 35 2 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) = 13.82 | 13.82 | 13.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5731.9072 0 -5731.9072 -414.62632 288 0 -5754.5355 0 -5754.5355 -6117.772 Loop time of 16.5897 on 1 procs for 288 steps with 1722 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5731.90719945 -5754.53553192 -5754.53553192 Force two-norm initial, final = 19.4934 3.32713e-06 Force max component initial, final = 4.34774 5.53791e-07 Final line search alpha, max atom move = 1 5.53791e-07 Iterations, force evaluations = 288 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.534 | 16.534 | 16.534 | 0.0 | 99.67 Neigh | 0.0034552 | 0.0034552 | 0.0034552 | 0.0 | 0.02 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02172 | | | 0.13 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8911 ave 8911 max 8911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67744 ave 67744 max 67744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135488 ave 135488 max 135488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135488 Ave neighs/atom = 78.6806 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 : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288 0 -5754.5355 0 -5754.5355 -6117.772 28965.479 1288 0 -5754.8706 0 -5754.8706 -1142.8631 28774.466 Loop time of 57.4018 on 1 procs for 1000 steps with 1722 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5754.53553192 -5754.8705937 -5754.87059382 Force two-norm initial, final = 142.597 0.0348473 Force max component initial, final = 102.875 0.0339885 Final line search alpha, max atom move = 0.129378 0.00439736 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.99 | 56.99 | 56.99 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086336 | 0.086336 | 0.086336 | 0.0 | 0.15 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3253 | | | 0.57 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67590 ave 67590 max 67590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135180 ave 135180 max 135180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135180 Ave neighs/atom = 78.5017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 18 35 2 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) = 12.75 | 12.75 | 12.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5754.8706 0 -5754.8706 -1142.8631 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69550 ave 69550 max 69550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 80.7782 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.75 | 12.75 | 12.75 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 -5754.8706 -5754.8706 59.61826 119.60314 4.0353888 -1142.8631 -1142.8631 -0.11177752 -3430.3632 1.8856666 2.5062065 1018.7276 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69550 ave 69550 max 69550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139100 ave 139100 max 139100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139100 Ave neighs/atom = 80.7782 Neighbor list builds = 0 Dangerous builds = 0 1722 -5754.87059381531 eV 2.50620654699353 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:14