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 -57.2797 0) to (28.6378 57.2797 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58205 4.58205 4.05 Created 402 atoms create_atoms CPU = 0.000241041 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58205 4.58205 4.05 Created 402 atoms create_atoms CPU = 0.000103951 secs 402 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 = 9 33 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 12 atoms, new total = 792 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 = 9 33 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) = 11.62 | 11.62 | 11.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2636.0678 0 -2636.0678 715.80504 212 0 -2646.8205 0 -2646.8205 -4758.1154 Loop time of 5.74058 on 1 procs for 212 steps with 792 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2636.06778006 -2646.82049575 -2646.82049575 Force two-norm initial, final = 12.1936 1.13364e-05 Force max component initial, final = 3.87348 1.13039e-06 Final line search alpha, max atom move = 1 1.13039e-06 Iterations, force evaluations = 212 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7189 | 5.7189 | 5.7189 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00865 | | | 0.15 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30794 ave 30794 max 30794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61588 ave 61588 max 61588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61588 Ave neighs/atom = 77.7626 Neighbor list builds = 0 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -2646.8205 0 -2646.8205 -4758.1154 13286.956 1212 0 -2646.8874 0 -2646.8874 -1530.6304 13230.44 Loop time of 27.0961 on 1 procs for 1000 steps with 792 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2646.82049575 -2646.88740668 -2646.88740668 Force two-norm initial, final = 42.4895 0.00579449 Force max component initial, final = 33.312 0.00473928 Final line search alpha, max atom move = 0.39981 0.00189481 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.843 | 26.843 | 26.843 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056208 | 0.056208 | 0.056208 | 0.0 | 0.21 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1971 | | | 0.73 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31140 ave 31140 max 31140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62280 ave 62280 max 62280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62280 Ave neighs/atom = 78.6364 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 = 9 33 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) = 10.51 | 10.51 | 10.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2646.8874 0 -2646.8874 -1530.6304 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31204 ave 31204 max 31204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62408 ave 62408 max 62408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62408 Ave neighs/atom = 78.798 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) = 10.51 | 10.51 | 10.51 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 -2646.8874 -2646.8874 28.603095 114.55938 4.0376682 -1530.6304 -1530.6304 -0.087049336 -4591.2319 -0.5721685 2.5338036 240.93493 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31204 ave 31204 max 31204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62408 ave 62408 max 62408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62408 Ave neighs/atom = 78.798 Neighbor list builds = 0 Dangerous builds = 0 792 -2646.88740668089 eV 2.53380359857578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32