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 -40.504 0) to (20.25 40.504 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67 5.67 4.05 Created 201 atoms create_atoms CPU = 0.000159979 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67 5.67 4.05 Created 201 atoms create_atoms CPU = 5.07832e-05 secs 201 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 = 6 24 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 10 atoms, new total = 392 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 = 6 24 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) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1298.2706 0 -1298.2706 808.1008 186 0 -1308.6477 0 -1308.6477 -11551.855 Loop time of 1.77185 on 1 procs for 186 steps with 392 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1298.27058599 -1308.64771424 -1308.64771424 Force two-norm initial, final = 13.4746 5.75416e-06 Force max component initial, final = 4.56442 1.31408e-06 Final line search alpha, max atom move = 1 1.31408e-06 Iterations, force evaluations = 186 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7625 | 1.7625 | 1.7625 | 0.0 | 99.47 Neigh | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Comm | 0.0051908 | 0.0051908 | 0.0051908 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00334 | | | 0.19 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15411 ave 15411 max 15411 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30822 ave 30822 max 30822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30822 Ave neighs/atom = 78.6276 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 : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -1308.6477 0 -1308.6477 -11551.855 6643.6728 1186 0 -1308.8667 0 -1308.8667 -3246.8124 6569.6544 Loop time of 10.5369 on 1 procs for 1000 steps with 392 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1308.64771424 -1308.86667349 -1308.86667349 Force two-norm initial, final = 54.656 0.00174988 Force max component initial, final = 40.2099 0.00114546 Final line search alpha, max atom move = 1 0.00114546 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026934 | 0.026934 | 0.026934 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08703 | | | 0.83 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2804 ave 2804 max 2804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30852 ave 30852 max 30852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30852 Ave neighs/atom = 78.7041 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 = 6 24 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) = 9.645 | 9.645 | 9.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1308.8667 0 -1308.8667 -3246.8124 Loop time of 1.19209e-06 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2923 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15980 ave 15980 max 15980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31960 ave 31960 max 31960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31960 Ave neighs/atom = 81.5306 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) = 9.645 | 9.645 | 9.645 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 -1308.8667 -1308.8667 20.157576 81.008084 4.0232393 -3246.8124 -3246.8124 0.27807532 -9740.8418 0.12659335 2.3906648 200.85786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2923 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15980 ave 15980 max 15980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31960 ave 31960 max 31960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31960 Ave neighs/atom = 81.5306 Neighbor list builds = 0 Dangerous builds = 0 392 -1308.86667348872 eV 2.39066475856441 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12