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 -43.0561 0) to (43.0521 43.0561 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71488 5.71488 4.05 Created 454 atoms create_atoms CPU = 0.000222921 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71488 5.71488 4.05 Created 454 atoms create_atoms CPU = 8.98838e-05 secs 454 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 = 13 25 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 20 atoms, new total = 888 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 = 13 25 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) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2947.5638 0 -2947.5638 -365.37108 269 0 -2965.9953 0 -2965.9953 -10582.271 Loop time of 5.98377 on 1 procs for 269 steps with 888 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2947.56380978 -2965.99531115 -2965.99531115 Force two-norm initial, final = 17.5236 8.64438e-06 Force max component initial, final = 4.5477 1.13227e-06 Final line search alpha, max atom move = 1 1.13227e-06 Iterations, force evaluations = 269 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9581 | 5.9581 | 5.9581 | 0.0 | 99.57 Neigh | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.03 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01003 | | | 0.17 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5246 ave 5246 max 5246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35176 ave 35176 max 35176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70352 ave 70352 max 70352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70352 Ave neighs/atom = 79.2252 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.77 | 11.77 | 11.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -2965.9953 0 -2965.9953 -10582.271 15014.611 1269 0 -2966.3739 0 -2966.3739 -3304.8141 14868.812 Loop time of 25.0668 on 1 procs for 1000 steps with 888 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 = -2965.99531115 -2966.37385036 -2966.37385036 Force two-norm initial, final = 108.129 0.00302741 Force max component initial, final = 80.4268 0.00292927 Final line search alpha, max atom move = 1 0.00292927 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.839 | 24.839 | 24.839 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051608 | 0.051608 | 0.051608 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1764 | | | 0.70 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5247 ave 5247 max 5247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35206 ave 35206 max 35206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70412 ave 70412 max 70412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70412 Ave neighs/atom = 79.2928 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 = 13 25 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) = 10.67 | 10.67 | 10.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2966.3739 0 -2966.3739 -3304.8141 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5254 ave 5254 max 5254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36190 ave 36190 max 36190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72380 ave 72380 max 72380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72380 Ave neighs/atom = 81.509 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) = 10.67 | 10.67 | 10.67 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 -2966.3739 -2966.3739 42.890032 86.112264 4.0258251 -3304.8141 -3304.8141 0.31445321 -9914.7567 -6.0503e-05 2.4763828 228.95235 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5254 ave 5254 max 5254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36190 ave 36190 max 36190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72380 ave 72380 max 72380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72380 Ave neighs/atom = 81.509 Neighbor list builds = 0 Dangerous builds = 0 888 -2966.37385035888 eV 2.47638281693076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31