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 -45.2844 0) to (9.05607 45.2844 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43364 5.43364 4.05 Created 102 atoms create_atoms CPU = 0.000200033 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43364 5.43364 4.05 Created 102 atoms create_atoms CPU = 9.10759e-05 secs 102 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 = 3 26 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 8 atoms, new total = 196 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 = 3 26 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) = 10.39 | 10.39 | 10.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -650.52853 0 -650.52853 -1551.6105 229 0 -654.14604 0 -654.14604 -10584.395 Loop time of 1.60946 on 1 procs for 229 steps with 196 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -650.52853354 -654.146039684 -654.146039684 Force two-norm initial, final = 5.56195 4.24183e-06 Force max component initial, final = 1.55879 6.05343e-07 Final line search alpha, max atom move = 1 6.05343e-07 Iterations, force evaluations = 229 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5992 | 1.5992 | 1.5992 | 0.0 | 99.36 Neigh | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.04 Comm | 0.0061491 | 0.0061491 | 0.0061491 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003524 | | | 0.22 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7654 ave 7654 max 7654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 78.102 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 : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.39 | 10.39 | 10.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229 0 -654.14604 0 -654.14604 -10584.395 3321.8013 1153 0 -654.2463 0 -654.2463 -2672.6784 3286.3628 Loop time of 7.06678 on 1 procs for 924 steps with 196 atoms 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -654.146039684 -654.246304016 -654.246304016 Force two-norm initial, final = 26.113 3.58675e-05 Force max component initial, final = 19.2617 1.9846e-05 Final line search alpha, max atom move = 1 1.9846e-05 Iterations, force evaluations = 924 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9614 | 6.9614 | 6.9614 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024338 | 0.024338 | 0.024338 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08108 | | | 1.15 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7676 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15352 Ave neighs/atom = 78.3265 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 = 3 26 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) = 9.275 | 9.275 | 9.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -654.2463 0 -654.2463 -2672.6784 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7938 ave 7938 max 7938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15876 ave 15876 max 15876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15876 Ave neighs/atom = 81 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) = 9.275 | 9.275 | 9.275 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 -654.2463 -654.2463 9.0171883 90.568835 4.0240705 -2672.6784 -2672.6784 -0.0092267203 -8018.0162 -0.0096134139 2.5117907 161.22437 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7938 ave 7938 max 7938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15876 ave 15876 max 15876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15876 Ave neighs/atom = 81 Neighbor list builds = 0 Dangerous builds = 0 196 -654.246304015722 eV 2.51179071481123 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08