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 -56.2684 0) to (56.2644 56.2684 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53898 5.53898 4.05 Created 774 atoms create_atoms CPU = 0.000349045 secs 774 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53898 5.53898 4.05 Created 774 atoms create_atoms CPU = 0.000230074 secs 774 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 = 17 33 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 24 atoms, new total = 1524 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 33 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) = 13.42 | 13.42 | 13.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5067.4028 0 -5067.4028 261.33898 213 0 -5092.0729 0 -5092.0729 -6387.6412 Loop time of 10.4956 on 1 procs for 213 steps with 1524 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 = -5067.40277759 -5092.07292556 -5092.07292556 Force two-norm initial, final = 22.3987 1.53876e-05 Force max component initial, final = 5.17945 1.96157e-06 Final line search alpha, max atom move = 1 1.96157e-06 Iterations, force evaluations = 213 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.458 | 10.458 | 10.458 | 0.0 | 99.64 Neigh | 0.0042038 | 0.0042038 | 0.0042038 | 0.0 | 0.04 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01375 | | | 0.13 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8007 ave 8007 max 8007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120116 ave 120116 max 120116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120116 Ave neighs/atom = 78.8163 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 : 213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.44 | 13.44 | 13.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213 0 -5092.0729 0 -5092.0729 -6387.6412 25643.858 1213 0 -5092.3932 0 -5092.3932 -1210.5199 25468.266 Loop time of 50.5827 on 1 procs for 1000 steps with 1524 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 = -5092.07292556 -5092.39315209 -5092.39315209 Force two-norm initial, final = 131.27 0.00247872 Force max component initial, final = 94.2657 0.00116005 Final line search alpha, max atom move = 0.284531 0.00033007 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.211 | 50.211 | 50.211 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079066 | 0.079066 | 0.079066 | 0.0 | 0.16 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2925 | | | 0.58 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59822 ave 59822 max 59822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119644 ave 119644 max 119644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119644 Ave neighs/atom = 78.5066 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 = 17 33 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) = 12.34 | 12.34 | 12.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5092.3932 0 -5092.3932 -1210.5199 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61334 ave 61334 max 61334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122668 ave 122668 max 122668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122668 Ave neighs/atom = 80.4908 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) = 12.34 | 12.34 | 12.34 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 -5092.3932 -5092.3932 56.086583 112.53687 4.0350186 -1210.5199 -1210.5199 0.072746712 -3631.6832 0.05076397 2.4784196 905.85605 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61334 ave 61334 max 61334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122668 ave 122668 max 122668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122668 Ave neighs/atom = 80.4908 Neighbor list builds = 0 Dangerous builds = 0 1524 -5092.39315209204 eV 2.47841959263452 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:01