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 = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -54.4912 0) to (54.4871 54.4912 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71964 5.71964 4.04999 Created 725 atoms create_atoms CPU = 0.0003438 secs 725 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71964 5.71964 4.04999 Created 725 atoms create_atoms CPU = 0.000203133 secs 725 atoms in group lower Displacing atoms ... Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 27 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 26 atoms, new total = 1424 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.809 | 7.809 | 7.809 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4753.8817 0 -4753.8817 -2911.2598 181 0 -4771.9747 0 -4771.9747 -10628.691 Loop time of 2.07647 on 1 procs for 181 steps with 1424 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4753.88166642 -4771.97471945 -4771.97471945 Force two-norm initial, final = 10.9063 1.79354e-05 Force max component initial, final = 2.29722 2.10366e-06 Final line search alpha, max atom move = 1 2.10366e-06 Iterations, force evaluations = 181 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0441 | 2.0441 | 2.0441 | 0.0 | 98.44 Neigh | 0.002418 | 0.002418 | 0.002418 | 0.0 | 0.12 Comm | 0.018633 | 0.018633 | 0.018633 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01131 | | | 0.54 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99331 ave 99331 max 99331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99331 Ave neighs/atom = 69.7549 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 : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.81 | 7.81 | 7.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181 0 -4771.9747 0 -4771.9747 -10628.691 24049.396 1181 0 -4772.5292 0 -4772.5292 -3520.046 23830.661 Loop time of 11.5452 on 1 procs for 1000 steps with 1424 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4771.97471945 -4772.52919076 -4772.52919077 Force two-norm initial, final = 171.322 0.00356445 Force max component initial, final = 122.294 0.00177592 Final line search alpha, max atom move = 0.153028 0.000271765 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092941 | 0.092941 | 0.092941 | 0.0 | 0.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3233 | | | 2.80 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9270 ave 9270 max 9270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99422 ave 99422 max 99422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99422 Ave neighs/atom = 69.8188 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 7.441 | 7.441 | 7.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4772.5292 0 -4772.5292 -3520.046 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99512 ave 99512 max 99512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99512 Ave neighs/atom = 69.882 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) = 7.441 | 7.441 | 7.441 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 -4772.5292 -4772.5292 54.241113 108.98231 4.0313592 -3520.046 -3520.046 0.11885904 -10560.323 0.066433891 2.616327 258.86458 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99512 ave 99512 max 99512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199024 ave 199024 max 199024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199024 Ave neighs/atom = 139.764 Neighbor list builds = 0 Dangerous builds = 0 1424 -4772.52918992892 eV 2.61632698920737 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13