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 -58.2242 0) to (58.2201 58.2242 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82801 4.82801 4.06627 Created 822 atoms create_atoms CPU = 0.000232935 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82801 4.82801 4.06627 Created 822 atoms create_atoms CPU = 0.000128984 secs 822 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 = 19 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 24 atoms, new total = 1620 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 = 19 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) = 14.06 | 14.06 | 14.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5399.9795 0 -5399.9795 -9794.8051 294 0 -5420.6638 0 -5420.6638 -13915.02 Loop time of 56.3239 on 1 procs for 294 steps with 1620 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 = -5399.97945164 -5420.66383927 -5420.66383927 Force two-norm initial, final = 8.90192 3.3094e-05 Force max component initial, final = 1.30133 2.45514e-06 Final line search alpha, max atom move = 1 2.45514e-06 Iterations, force evaluations = 294 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.227 | 56.227 | 56.227 | 0.0 | 99.83 Neigh | 0.030392 | 0.030392 | 0.030392 | 0.0 | 0.05 Comm | 0.047868 | 0.047868 | 0.047868 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0184 | | | 0.03 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18230 ave 18230 max 18230 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: 87412 ave 87412 max 87412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87412 Ave neighs/atom = 53.958 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 : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.09 | 14.09 | 14.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294 0 -5420.6638 0 -5420.6638 -13915.02 27567.83 392 0 -5422.5802 0 -5422.5802 -3164.0707 27183.2 Loop time of 20.8904 on 1 procs for 98 steps with 1620 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 = -5420.66383927 -5422.58019161 -5422.58019161 Force two-norm initial, final = 306.815 0.0262498 Force max component initial, final = 269.3 0.00763441 Final line search alpha, max atom move = 1.22783e-05 9.37375e-08 Iterations, force evaluations = 98 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.827 | 20.827 | 20.827 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04638 | | | 0.22 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18218 ave 18218 max 18218 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: 87348 ave 87348 max 87348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87348 Ave neighs/atom = 53.9185 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 = 19 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) = 12.72 | 12.72 | 12.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5422.5802 0 -5422.5802 -3164.0707 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1620 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 | | 1.192e-06 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18302 ave 18302 max 18302 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: 87492 ave 87492 max 87492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87492 Ave neighs/atom = 54.0074 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) = 12.72 | 12.72 | 12.72 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 -5422.5802 -5422.5802 57.405075 116.44836 4.0664637 -3164.0707 -3164.0707 0.28888786 -9492.4224 -0.078514265 2.2806566 1052.6257 Loop time of 1.62125e-05 on 1 procs for 0 steps with 1620 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 | | 1.621e-05 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18302 ave 18302 max 18302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43746 ave 43746 max 43746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87492 ave 87492 max 87492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87492 Ave neighs/atom = 54.0074 Neighbor list builds = 0 Dangerous builds = 0 1620 -5422.58019160552 eV 2.28065659391799 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:17