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 -75.3384 0) to (75.3343 75.3384 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66096 5.66096 4.05 Created 1386 atoms create_atoms CPU = 0.000348091 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66096 5.66096 4.05 Created 1386 atoms create_atoms CPU = 0.000256062 secs 1386 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 = 22 44 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 34 atoms, new total = 2738 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 = 22 44 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) = 16.59 | 16.59 | 16.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9125.9954 0 -9125.9954 -377.24274 269 0 -9158.376 0 -9158.376 -6216.1733 Loop time of 19.8517 on 1 procs for 269 steps with 2738 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 = -9125.99544646 -9158.37595745 -9158.37595745 Force two-norm initial, final = 20.3167 2.50546e-05 Force max component initial, final = 3.99787 4.47406e-06 Final line search alpha, max atom move = 1 4.47406e-06 Iterations, force evaluations = 269 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.785 | 19.785 | 19.785 | 0.0 | 99.66 Neigh | 0.0056529 | 0.0056529 | 0.0056529 | 0.0 | 0.03 Comm | 0.035563 | 0.035563 | 0.035563 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02592 | | | 0.13 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107168 ave 107168 max 107168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214336 ave 214336 max 214336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214336 Ave neighs/atom = 78.282 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) = 16.62 | 16.62 | 16.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -9158.376 0 -9158.376 -6216.1733 45972.09 1269 0 -9158.8083 0 -9158.8083 -1716.5638 45699.561 Loop time of 74.7142 on 1 procs for 1000 steps with 2738 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 = -9158.37595745 -9158.80825904 -9158.80825904 Force two-norm initial, final = 204.469 0.0079437 Force max component initial, final = 148.512 0.00768681 Final line search alpha, max atom move = 0.591466 0.00454649 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.171 | 74.171 | 74.171 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.16 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4233 | | | 0.57 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12498 ave 12498 max 12498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107528 ave 107528 max 107528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215056 ave 215056 max 215056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215056 Ave neighs/atom = 78.5449 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 = 22 44 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) = 15.57 | 15.57 | 15.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9158.8083 0 -9158.8083 -1716.5638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12661 ave 12661 max 12661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111082 ave 111082 max 111082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222164 ave 222164 max 222164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222164 Ave neighs/atom = 81.141 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) = 15.57 | 15.57 | 15.57 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 -9158.8083 -9158.8083 75.139793 150.67678 4.036414 -1716.5638 -1716.5638 0.26879525 -5149.954 -0.0062187924 2.3330188 824.24764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12661 ave 12661 max 12661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111082 ave 111082 max 111082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222164 ave 222164 max 222164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222164 Ave neighs/atom = 81.141 Neighbor list builds = 0 Dangerous builds = 0 2738 -9158.80825904232 eV 2.33301881158221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:34