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 -45.8246 0) to (5.72756 45.8246 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72756 5.72756 4.05 Created 66 atoms create_atoms CPU = 0.000148058 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72756 5.72756 4.05 Created 66 atoms create_atoms CPU = 3.69549e-05 secs 66 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 = 2 27 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 = 124 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 = 2 27 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) = 10.28 | 10.28 | 10.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -410.24116 0 -410.24116 -4232.0809 156 0 -415.04979 0 -415.04979 -22900.569 Loop time of 0.631768 on 1 procs for 156 steps with 124 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24115572 -415.049791542 -415.049791542 Force two-norm initial, final = 3.026 2.91644e-06 Force max component initial, final = 1.03669 5.69123e-07 Final line search alpha, max atom move = 1 5.69123e-07 Iterations, force evaluations = 156 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62634 | 0.62634 | 0.62634 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037973 | 0.0037973 | 0.0037973 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001634 | | | 0.26 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2095 ave 2095 max 2095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9416 ave 9416 max 9416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9416 Ave neighs/atom = 75.9355 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156 0 -415.04979 0 -415.04979 -22900.569 2125.9506 204 0 -415.30333 0 -415.30333 -7458.1238 2080.6057 Loop time of 0.157421 on 1 procs for 48 steps with 124 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.049791542 -415.303325195 -415.303325195 Force two-norm initial, final = 32.8696 2.96932e-06 Force max component initial, final = 23.8524 1.87436e-06 Final line search alpha, max atom move = 1 1.87436e-06 Iterations, force evaluations = 48 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15445 | 0.15445 | 0.15445 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002175 | | | 1.38 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1892 ave 1892 max 1892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9672 ave 9672 max 9672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9672 Ave neighs/atom = 78 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 = 2 27 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) = 9.164 | 9.164 | 9.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -415.30333 0 -415.30333 -7458.1238 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5084 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10168 Ave neighs/atom = 82 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) = 9.164 | 9.164 | 9.164 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 -415.30333 -415.30333 5.6757737 91.64912 3.9997829 -7458.1238 -7458.1238 -0.0014303058 -22374.369 -0.00095385636 2.8378869 8.9727158e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5084 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10168 Ave neighs/atom = 82 Neighbor list builds = 0 Dangerous builds = 0 124 -415.30332519498 eV 2.83788686893277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00