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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -57.5098 0) to (28.7529 57.5098 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60046 4.60046 4.06627 Created 402 atoms create_atoms CPU = 0.000174999 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60046 4.60046 4.06627 Created 402 atoms create_atoms CPU = 6.81877e-05 secs 402 atoms in group lower Displacing atoms ... Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 38 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 12 atoms, new total = 792 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.811 | 8.811 | 8.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2642.6834 0 -2642.6834 -9532.559 244 0 -2651.0493 0 -2651.0493 -11987.153 Loop time of 23.2166 on 1 procs for 244 steps with 792 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 = -2642.68336808 -2651.04934044 -2651.04934044 Force two-norm initial, final = 6.54751 1.72797e-05 Force max component initial, final = 1.6834 1.53829e-06 Final line search alpha, max atom move = 1 1.53829e-06 Iterations, force evaluations = 244 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.164 | 23.164 | 23.164 | 0.0 | 99.77 Neigh | 0.01904 | 0.01904 | 0.01904 | 0.0 | 0.08 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008404 | | | 0.04 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11941 ave 11941 max 11941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42740 ave 42740 max 42740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42740 Ave neighs/atom = 53.9646 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.822 | 8.822 | 8.822 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -2651.0493 0 -2651.0493 -11987.153 13447.734 397 0 -2651.8632 0 -2651.8632 -2628.2836 13283.376 Loop time of 15.404 on 1 procs for 153 steps with 792 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2651.04934044 -2651.86323874 -2651.86323874 Force two-norm initial, final = 132.941 0.0329895 Force max component initial, final = 122.14 0.0281839 Final line search alpha, max atom move = 7.86423e-06 2.21645e-07 Iterations, force evaluations = 153 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016547 | 0.016547 | 0.016547 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04321 | | | 0.28 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11920 ave 11920 max 11920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42712 ave 42712 max 42712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42712 Ave neighs/atom = 53.9293 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.334 | 8.334 | 8.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2651.8632 0 -2651.8632 -2628.2836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12011 ave 12011 max 12011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42768 ave 42768 max 42768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42768 Ave neighs/atom = 54 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) = 8.334 | 8.334 | 8.334 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 -2651.8632 -2651.8632 28.358217 115.01959 4.0724683 -2628.2836 -2628.2836 3.3527502 -7887.3092 -0.89445588 2.3136746 482.52691 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12011 ave 12011 max 12011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21384 ave 21384 max 21384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42768 ave 42768 max 42768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42768 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 792 -2651.86323874322 eV 2.3136746329327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:38