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 -53.2734 0) to (53.2694 53.2734 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.61873 4.61873 4.04999 Created 693 atoms create_atoms CPU = 0.000283003 secs 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.61873 4.61873 4.04999 Created 693 atoms create_atoms CPU = 0.000149965 secs 693 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 = 13 26 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 23 atoms, new total = 1363 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 = 13 26 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) = 7.404 | 7.404 | 7.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4551.8517 0 -4551.8517 -2141.177 191 0 -4564.3928 0 -4564.3928 -7774.4158 Loop time of 2.02184 on 1 procs for 191 steps with 1363 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4551.85166241 -4564.39280602 -4564.39280602 Force two-norm initial, final = 10.7753 1.32293e-05 Force max component initial, final = 3.01227 1.90141e-06 Final line search alpha, max atom move = 1 1.90141e-06 Iterations, force evaluations = 191 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.99 | 1.99 | 1.99 | 0.0 | 98.43 Neigh | 0.002502 | 0.002502 | 0.002502 | 0.0 | 0.12 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01083 | | | 0.54 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8975 ave 8975 max 8975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94916 ave 94916 max 94916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94916 Ave neighs/atom = 69.6376 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.404 | 7.404 | 7.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -4564.3928 0 -4564.3928 -7774.4158 22986.479 1191 0 -4564.7555 0 -4564.7555 -1953.0188 22810.994 Loop time of 11.0771 on 1 procs for 1000 steps with 1363 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 = -4564.39280602 -4564.75544103 -4564.7554529 Force two-norm initial, final = 131.558 0.490358 Force max component initial, final = 94.3447 0.34524 Final line search alpha, max atom move = 0.00753235 0.00260047 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089729 | 0.089729 | 0.089729 | 0.0 | 0.81 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3087 | | | 2.79 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8984 ave 8984 max 8984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94882 ave 94882 max 94882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94882 Ave neighs/atom = 69.6126 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 = 13 26 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) = 7.036 | 7.036 | 7.036 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4564.7555 0 -4564.7555 -1953.0188 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1363 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: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94955 ave 94955 max 94955 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 = 94955 Ave neighs/atom = 69.6662 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) = 7.036 | 7.036 | 7.036 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 -4564.7555 -4564.7555 53.079931 106.54682 4.0334191 -1953.0188 -1953.0188 24.162396 -5907.1317 23.912892 2.5370236 703.56957 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1363 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 | | 2.146e-06 | | |100.00 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94955 ave 94955 max 94955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189910 ave 189910 max 189910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189910 Ave neighs/atom = 139.332 Neighbor list builds = 0 Dangerous builds = 0 1363 -4564.75545210322 eV 2.53702364993525 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13