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 -83.103 0) to (83.0989 83.103 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72416 5.72416 4.04999 Created 1686 atoms create_atoms CPU = 0.000396013 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72416 5.72416 4.04999 Created 1686 atoms create_atoms CPU = 0.000277042 secs 1686 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 = 21 41 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 38 atoms, new total = 3334 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 = 21 41 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) = 15.23 | 15.23 | 15.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11154.309 0 -11154.309 -1579.6415 242 0 -11186.279 0 -11186.279 -6656.3397 Loop time of 6.15013 on 1 procs for 242 steps with 3334 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 = -11154.3086474 -11186.2793652 -11186.2793652 Force two-norm initial, final = 14.791 3.06247e-05 Force max component initial, final = 2.65937 5.12494e-06 Final line search alpha, max atom move = 1 5.12494e-06 Iterations, force evaluations = 242 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0607 | 6.0607 | 6.0607 | 0.0 | 98.55 Neigh | 0.0056391 | 0.0056391 | 0.0056391 | 0.0 | 0.09 Comm | 0.051457 | 0.051457 | 0.051457 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03232 | | | 0.53 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18699 ave 18699 max 18699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232786 ave 232786 max 232786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232786 Ave neighs/atom = 69.8218 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 : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.23 | 15.23 | 15.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242 0 -11186.279 0 -11186.279 -6656.3397 55936.667 1242 0 -11186.754 0 -11186.754 -2333.2282 55629.195 Loop time of 26.6833 on 1 procs for 1000 steps with 3334 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 = -11186.2793652 -11186.7539273 -11186.7539273 Force two-norm initial, final = 241.572 0.0254743 Force max component initial, final = 178.241 0.0107018 Final line search alpha, max atom move = 0.0207215 0.000221759 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.805 | 25.805 | 25.805 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19099 | 0.19099 | 0.19099 | 0.0 | 0.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6873 | | | 2.58 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18714 ave 18714 max 18714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233082 ave 233082 max 233082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233082 Ave neighs/atom = 69.9106 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 = 21 41 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) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11186.754 0 -11186.754 -2333.2282 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3334 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 | | 1.907e-06 | | |100.00 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18733 ave 18733 max 18733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233152 ave 233152 max 233152 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 = 233152 Ave neighs/atom = 69.9316 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) = 14.11 | 14.11 | 14.11 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 -11186.754 -11186.754 82.913556 166.20598 4.0367381 -2333.2282 -2333.2282 -0.30753626 -6999.2871 -0.08995857 2.6233282 369.55288 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3334 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 | | 1.907e-06 | | |100.00 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18733 ave 18733 max 18733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233152 ave 233152 max 233152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466304 ave 466304 max 466304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466304 Ave neighs/atom = 139.863 Neighbor list builds = 0 Dangerous builds = 0 3334 -11186.753925363 eV 2.62332819091344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32