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 -41.8689 0) to (41.8648 41.8689 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52931 5.52931 4.06627 Created 426 atoms create_atoms CPU = 0.00019002 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52931 5.52931 4.06627 Created 426 atoms create_atoms CPU = 8.29697e-05 secs 426 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 = 14 28 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 18 atoms, new total = 834 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 = 14 28 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) = 8.418 | 8.418 | 8.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2771.0813 0 -2771.0813 -10422.839 404 0 -2785.7806 0 -2785.7806 -16609.481 Loop time of 40.0931 on 1 procs for 404 steps with 834 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 = -2771.08130531 -2785.78056567 -2785.78056567 Force two-norm initial, final = 8.71862 3.95006e-06 Force max component initial, final = 1.59452 2.47549e-07 Final line search alpha, max atom move = 1 2.47549e-07 Iterations, force evaluations = 404 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.005 | 40.005 | 40.005 | 0.0 | 99.78 Neigh | 0.034147 | 0.034147 | 0.034147 | 0.0 | 0.09 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01401 | | | 0.03 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11381 ave 11381 max 11381 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: 45092 ave 45092 max 45092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45092 Ave neighs/atom = 54.0671 Neighbor list builds = 2 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 : 404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.418 | 8.418 | 8.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 404 0 -2785.7806 0 -2785.7806 -16609.481 14254.974 1404 0 -2786.8302 0 -2786.8302 -4640.1923 14034.478 Loop time of 101.262 on 1 procs for 1000 steps with 834 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 = -2785.78056567 -2786.83016257 -2786.83016834 Force two-norm initial, final = 173.79 0.114297 Force max component initial, final = 140.259 0.0995622 Final line search alpha, max atom move = 1 0.0995622 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.9 | 100.9 | 100.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099208 | 0.099208 | 0.099208 | 0.0 | 0.10 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2647 | | | 0.26 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11381 ave 11381 max 11381 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: 45040 ave 45040 max 45040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45040 Ave neighs/atom = 54.0048 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 = 14 28 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) = 7.926 | 7.926 | 7.926 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2786.8302 0 -2786.8302 -4640.1923 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11437 ave 11437 max 11437 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: 45192 ave 45192 max 45192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45192 Ave neighs/atom = 54.1871 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) = 7.926 | 7.926 | 7.926 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 -2786.8302 -2786.8302 41.328182 83.737741 4.0553535 -4640.1923 -4640.1923 -11.220335 -13915.608 6.2514009 2.4481466 670.52964 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11437 ave 11437 max 11437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22596 ave 22596 max 22596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45192 ave 45192 max 45192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45192 Ave neighs/atom = 54.1871 Neighbor list builds = 0 Dangerous builds = 0 834 -2786.83016834472 eV 2.44814659620386 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:21