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 -49.2744 0) to (24.6352 49.2744 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66071 4.66071 4.05 Created 298 atoms create_atoms CPU = 0.000210047 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66071 4.66071 4.05 Created 298 atoms create_atoms CPU = 9.89437e-05 secs 298 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 = 8 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 10 atoms, new total = 586 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 = 8 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) = 11.18 | 11.18 | 11.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1946.6684 0 -1946.6684 2211.7451 227 0 -1957.2223 0 -1957.2223 -4117.1076 Loop time of 4.73928 on 1 procs for 227 steps with 586 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 = -1946.66842408 -1957.22229453 -1957.22229453 Force two-norm initial, final = 15.8555 8.7217e-06 Force max component initial, final = 6.42316 1.30329e-06 Final line search alpha, max atom move = 1 1.30329e-06 Iterations, force evaluations = 227 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7189 | 4.7189 | 4.7189 | 0.0 | 99.57 Neigh | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.04 Comm | 0.01113 | 0.01113 | 0.01113 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007471 | | | 0.16 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012 ave 4012 max 4012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23526 ave 23526 max 23526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47052 ave 47052 max 47052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47052 Ave neighs/atom = 80.2935 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 : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.2 | 11.2 | 11.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227 0 -1957.2223 0 -1957.2223 -4117.1076 9832.4607 1093 0 -1957.2874 0 -1957.2874 -404.89978 9784.5855 Loop time of 16.9855 on 1 procs for 866 steps with 586 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 = -1957.22229453 -1957.28742478 -1957.28742478 Force two-norm initial, final = 36.0017 0.000148841 Force max component initial, final = 28.3855 9.87492e-05 Final line search alpha, max atom move = 1 9.87492e-05 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.829 | 16.829 | 16.829 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034728 | 0.034728 | 0.034728 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1221 | | | 0.72 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23102 ave 23102 max 23102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46204 ave 46204 max 46204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46204 Ave neighs/atom = 78.8464 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 = 8 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) = 10.07 | 10.07 | 10.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1957.2874 0 -1957.2874 -404.89978 Loop time of 9.53674e-07 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23510 ave 23510 max 23510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47020 ave 47020 max 47020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47020 Ave neighs/atom = 80.2389 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) = 10.07 | 10.07 | 10.07 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 -1957.2874 -1957.2874 24.601431 98.548833 4.0358088 -404.89978 -404.89978 -0.016147533 -1214.673 -0.010229252 2.4436723 308.93352 Loop time of 9.53674e-07 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23510 ave 23510 max 23510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47020 ave 47020 max 47020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47020 Ave neighs/atom = 80.2389 Neighbor list builds = 0 Dangerous builds = 0 586 -1957.28742478309 eV 2.44367227870455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21