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 -75.641 0) to (75.637 75.641 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6837 5.6837 4.06627 Created 1386 atoms create_atoms CPU = 0.000352144 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6837 5.6837 4.06627 Created 1386 atoms create_atoms CPU = 0.000246048 secs 1386 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 = 25 49 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 34 atoms, new total = 2738 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 = 25 49 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) = 16.46 | 16.46 | 16.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9141.1837 0 -9141.1837 -9214.8963 400 0 -9170.5085 0 -9170.5085 -13708.698 Loop time of 218.329 on 1 procs for 400 steps with 2738 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 = -9141.1836513 -9170.50845158 -9170.50845158 Force two-norm initial, final = 9.82387 0.00410003 Force max component initial, final = 1.80141 0.0013659 Final line search alpha, max atom move = 0.000488281 6.66945e-07 Iterations, force evaluations = 400 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.05 | 218.05 | 218.05 | 0.0 | 99.87 Neigh | 0.042269 | 0.042269 | 0.042269 | 0.0 | 0.02 Comm | 0.1731 | 0.1731 | 0.1731 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06093 | | | 0.03 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27117 ave 27117 max 27117 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: 147856 ave 147856 max 147856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147856 Ave neighs/atom = 54.0015 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 : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.47 | 16.47 | 16.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 400 0 -9170.5085 0 -9170.5085 -13708.698 46528.37 579 0 -9173.0857 0 -9173.0857 -4393.7107 45949.49 Loop time of 61.1536 on 1 procs for 179 steps with 2738 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 = -9170.50845158 -9173.08566516 -9173.08566516 Force two-norm initial, final = 462.736 0.125466 Force max component initial, final = 409.544 0.117742 Final line search alpha, max atom move = 7.18608e-07 8.46105e-08 Iterations, force evaluations = 179 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.939 | 60.939 | 60.939 | 0.0 | 99.65 Neigh | 0.042107 | 0.042107 | 0.042107 | 0.0 | 0.07 Comm | 0.045592 | 0.045592 | 0.045592 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1264 | | | 0.21 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27236 ave 27236 max 27236 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: 148492 ave 148492 max 148492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148492 Ave neighs/atom = 54.2337 Neighbor list builds = 1 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 = 25 49 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) = 15.11 | 15.11 | 15.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9173.0857 0 -9173.0857 -4393.7107 Loop time of 0 on 1 procs for 0 steps with 2738 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 | | 0 | | | 0.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27236 ave 27236 max 27236 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: 148504 ave 148504 max 148504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148504 Ave neighs/atom = 54.2381 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) = 15.11 | 15.11 | 15.11 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 -9173.0857 -9173.0857 74.689858 151.28209 4.0666007 -4393.7107 -4393.7107 -4.0540529 -13176.55 -0.5281956 2.2564712 912.29065 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27236 ave 27236 max 27236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74252 ave 74252 max 74252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148504 ave 148504 max 148504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148504 Ave neighs/atom = 54.2381 Neighbor list builds = 0 Dangerous builds = 0 2738 -9173.08566515614 eV 2.25647124445434 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:04:40