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 -68.854 0) to (68.8499 68.854 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4794 5.4794 4.04999 Created 1158 atoms create_atoms CPU = 0.000432968 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4794 5.4794 4.04999 Created 1158 atoms create_atoms CPU = 0.000298977 secs 1158 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 34 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 34 atoms, new total = 2282 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 34 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) = 8.111 | 8.111 | 8.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7623.5024 0 -7623.5024 -2097.7044 292 0 -7646.434 0 -7646.434 -6878.3807 Loop time of 5.26547 on 1 procs for 292 steps with 2282 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 = -7623.5023989 -7646.43403271 -7646.43403271 Force two-norm initial, final = 14.6601 2.00477e-05 Force max component initial, final = 1.95955 4.10639e-06 Final line search alpha, max atom move = 1 4.10639e-06 Iterations, force evaluations = 292 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1868 | 5.1868 | 5.1868 | 0.0 | 98.51 Neigh | 0.0081968 | 0.0081968 | 0.0081968 | 0.0 | 0.16 Comm | 0.04361 | 0.04361 | 0.04361 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02688 | | | 0.51 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13568 ave 13568 max 13568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158854 ave 158854 max 158854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158854 Ave neighs/atom = 69.6117 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.112 | 8.112 | 8.112 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -7646.434 0 -7646.434 -6878.3807 38398.717 1292 0 -7646.8957 0 -7646.8957 -1745.7678 38146.586 Loop time of 18.2743 on 1 procs for 1000 steps with 2282 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7646.43403271 -7646.89567361 -7646.89567361 Force two-norm initial, final = 195.418 0.000339278 Force max component initial, final = 146.785 0.00027565 Final line search alpha, max atom move = 1 0.00027565 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.646 | 17.646 | 17.646 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13769 | 0.13769 | 0.13769 | 0.0 | 0.75 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4906 | | | 2.68 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13583 ave 13583 max 13583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158852 ave 158852 max 158852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158852 Ave neighs/atom = 69.6109 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 = 17 34 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) = 7.743 | 7.743 | 7.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7646.8957 0 -7646.8957 -1745.7678 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13593 ave 13593 max 13593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158936 ave 158936 max 158936 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 = 158936 Ave neighs/atom = 69.6477 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) = 7.743 | 7.743 | 7.743 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 -7646.8957 -7646.8957 68.678226 137.70792 4.0334595 -1745.7678 -1745.7678 0.0020766077 -5237.3171 0.01153019 2.5826505 1279.3793 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13593 ave 13593 max 13593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158936 ave 158936 max 158936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317872 ave 317872 max 317872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317872 Ave neighs/atom = 139.295 Neighbor list builds = 0 Dangerous builds = 0 2282 -7646.8956722714 eV 2.58265046241552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23