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 -66.4289 0) to (66.4249 66.4289 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67945 5.67945 4.04999 Created 1078 atoms create_atoms CPU = 0.00043416 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67945 5.67945 4.04999 Created 1078 atoms create_atoms CPU = 0.00028801 secs 1078 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 = 17 33 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 28 atoms, new total = 2128 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 = 17 33 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) = 8.06 | 8.06 | 8.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7105.7555 0 -7105.7555 -1225.4791 529 0 -7136.2906 0 -7136.2906 -6799.3547 Loop time of 9.36509 on 1 procs for 529 steps with 2128 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7105.75554236 -7136.29064899 -7136.29064899 Force two-norm initial, final = 16.9259 2.37026e-05 Force max component initial, final = 3.3678 4.66622e-06 Final line search alpha, max atom move = 1 4.66622e-06 Iterations, force evaluations = 529 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1981 | 9.1981 | 9.1981 | 0.0 | 98.22 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 0.33 Comm | 0.087983 | 0.087983 | 0.087983 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04813 | | | 0.51 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13954 ave 13954 max 13954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148448 ave 148448 max 148448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148448 Ave neighs/atom = 69.7594 Neighbor list builds = 9 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 : 529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.07 | 14.07 | 14.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 529 0 -7136.2906 0 -7136.2906 -6799.3547 35741.443 1529 0 -7136.7302 0 -7136.7302 -1598.0834 35503.638 Loop time of 18.7166 on 1 procs for 1000 steps with 2128 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 = -7136.29064899 -7136.73016259 -7136.73016259 Force two-norm initial, final = 185.824 0.00120015 Force max component initial, final = 133.281 0.000864588 Final line search alpha, max atom move = 1 0.000864588 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5275 | | | 2.82 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14284 ave 14284 max 14284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148438 ave 148438 max 148438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148438 Ave neighs/atom = 69.7547 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 = 16 33 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) = 13.2 | 13.2 | 13.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7136.7302 0 -7136.7302 -1598.0834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148502 ave 148502 max 148502 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 = 148502 Ave neighs/atom = 69.7848 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) = 13.2 | 13.2 | 13.2 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 -7136.7302 -7136.7302 66.221749 132.8578 4.0353866 -1598.0834 -1598.0834 0.010675039 -4794.2996 0.038875638 2.5760652 608.52246 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14301 ave 14301 max 14301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148502 ave 148502 max 148502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297004 ave 297004 max 297004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297004 Ave neighs/atom = 139.57 Neighbor list builds = 0 Dangerous builds = 0 2128 -7136.73016133921 eV 2.57606518517059 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28