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 -49.4406 0) to (49.4365 49.4406 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64041 5.64041 4.05 Created 598 atoms create_atoms CPU = 0.000241041 secs 598 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64041 5.64041 4.05 Created 598 atoms create_atoms CPU = 0.000114918 secs 598 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 = 15 29 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 = 1172 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 = 15 29 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) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3894.9322 0 -3894.9322 -516.04582 207 0 -3914.4926 0 -3914.4926 -9419.5559 Loop time of 7.84105 on 1 procs for 207 steps with 1172 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 = -3894.93219967 -3914.4925777 -3914.4925777 Force two-norm initial, final = 13.5621 1.38936e-05 Force max component initial, final = 2.83139 2.74313e-06 Final line search alpha, max atom move = 1 2.74313e-06 Iterations, force evaluations = 207 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8103 | 7.8103 | 7.8103 | 0.0 | 99.61 Neigh | 0.0033569 | 0.0033569 | 0.0033569 | 0.0 | 0.04 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01137 | | | 0.15 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6492 ave 6492 max 6492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46022 ave 46022 max 46022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92044 ave 92044 max 92044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92044 Ave neighs/atom = 78.5358 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -3914.4926 0 -3914.4926 -9419.5559 19797.787 1207 0 -3914.9325 0 -3914.9325 -2567.5607 19616.891 Loop time of 38.8617 on 1 procs for 1000 steps with 1172 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 = -3914.4925777 -3914.93250105 -3914.93250105 Force two-norm initial, final = 134.289 0.0021373 Force max component initial, final = 98.4559 0.0017794 Final line search alpha, max atom move = 1 0.0017794 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.541 | 38.541 | 38.541 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2517 | | | 0.65 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46174 ave 46174 max 46174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 78.7952 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 = 15 29 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) = 11.26 | 11.26 | 11.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3914.9325 0 -3914.9325 -2567.5607 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47594 ave 47594 max 47594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95188 ave 95188 max 95188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95188 Ave neighs/atom = 81.2184 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) = 11.26 | 11.26 | 11.26 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 -3914.9325 -3914.9325 49.247535 98.88118 4.0283949 -2567.5607 -2567.5607 -0.016998947 -7702.5206 -0.14455439 2.4309465 597.12619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6380 ave 6380 max 6380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47594 ave 47594 max 47594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95188 ave 95188 max 95188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95188 Ave neighs/atom = 81.2184 Neighbor list builds = 0 Dangerous builds = 0 1172 -3914.93250105003 eV 2.43094652230949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46