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 -67.0435 0) to (67.0394 67.0435 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms create_atoms CPU = 0.000288963 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms create_atoms CPU = 0.00019908 secs 1098 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 = 20 39 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 28 atoms, new total = 2168 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 = 20 39 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) = 14.69 | 14.69 | 14.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7222.7318 0 -7222.7318 -158.07907 348 0 -7246.065 0 -7246.065 -5023.8378 Loop time of 29.4038 on 1 procs for 348 steps with 2168 atoms 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7222.73178962 -7246.06502897 -7246.06502897 Force two-norm initial, final = 20.3079 1.62308e-05 Force max component initial, final = 4.78351 3.01257e-06 Final line search alpha, max atom move = 1 3.01257e-06 Iterations, force evaluations = 348 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.319 | 29.319 | 29.319 | 0.0 | 99.71 Neigh | 0.0050108 | 0.0050108 | 0.0050108 | 0.0 | 0.02 Comm | 0.046533 | 0.046533 | 0.046533 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03315 | | | 0.11 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10800 ave 10800 max 10800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85098 ave 85098 max 85098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170196 ave 170196 max 170196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170196 Ave neighs/atom = 78.5037 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 : 348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.72 | 14.72 | 14.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348 0 -7246.065 0 -7246.065 -5023.8378 36405.886 1348 0 -7246.333 0 -7246.333 -1056.4386 36213.647 Loop time of 84.988 on 1 procs for 1000 steps with 2168 atoms 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7246.06502897 -7246.33297259 -7246.33297322 Force two-norm initial, final = 142.602 0.103057 Force max component initial, final = 103.238 0.08547 Final line search alpha, max atom move = 0.00889462 0.000760223 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.31 | 84.31 | 84.31 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.14 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5579 | | | 0.66 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10783 ave 10783 max 10783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85148 ave 85148 max 85148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170296 ave 170296 max 170296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170296 Ave neighs/atom = 78.5498 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 = 20 39 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) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7246.333 0 -7246.333 -1056.4386 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10808 ave 10808 max 10808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86494 ave 86494 max 86494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172988 ave 172988 max 172988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172988 Ave neighs/atom = 79.7915 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) = 13.62 | 13.62 | 13.62 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 -7246.333 -7246.333 66.880411 134.08693 4.0381912 -1056.4386 -1056.4386 -3.772422 -3167.1765 1.6332216 2.4238554 1171.491 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10808 ave 10808 max 10808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86494 ave 86494 max 86494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172988 ave 172988 max 172988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172988 Ave neighs/atom = 79.7915 Neighbor list builds = 0 Dangerous builds = 0 2168 -7246.33297321775 eV 2.42385544700031 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:54