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 -57.9911 0) to (57.9871 57.9911 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80869 4.80869 4.04999 Created 822 atoms create_atoms CPU = 0.000334024 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80869 4.80869 4.04999 Created 822 atoms create_atoms CPU = 0.000198126 secs 822 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 = 14 28 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 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 28 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) = 7.889 | 7.889 | 7.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5408.4438 0 -5408.4438 -1132.2287 392 0 -5426.3872 0 -5426.3872 -5897.6716 Loop time of 4.81636 on 1 procs for 392 steps with 1620 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5408.44376887 -5426.38722042 -5426.38722042 Force two-norm initial, final = 15.0323 4.51032e-08 Force max component initial, final = 2.85517 7.09709e-09 Final line search alpha, max atom move = 1 7.09709e-09 Iterations, force evaluations = 392 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7407 | 4.7407 | 4.7407 | 0.0 | 98.43 Neigh | 0.005852 | 0.005852 | 0.005852 | 0.0 | 0.12 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02628 | | | 0.55 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10270 ave 10270 max 10270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112610 ave 112610 max 112610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112610 Ave neighs/atom = 69.5123 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 : 392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.889 | 7.889 | 7.889 Mbytes Step Temp E_pair E_mol TotEng Press Volume 392 0 -5426.3872 0 -5426.3872 -5897.6716 27238.144 1392 0 -5426.6421 0 -5426.6421 -1363.5427 27079.536 Loop time of 13.1864 on 1 procs for 1000 steps with 1620 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5426.38722042 -5426.64213439 -5426.64213462 Force two-norm initial, final = 121.637 0.0527196 Force max component initial, final = 91.7171 0.0457983 Final line search alpha, max atom move = 0.0171728 0.000786487 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.704 | 12.704 | 12.704 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.80 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.377 | | | 2.86 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260 ave 10260 max 10260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112748 ave 112748 max 112748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112748 Ave neighs/atom = 69.5975 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 = 14 28 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) = 7.521 | 7.521 | 7.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5426.6421 0 -5426.6421 -1363.5427 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260 ave 10260 max 10260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112752 ave 112752 max 112752 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 = 112752 Ave neighs/atom = 69.6 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) = 7.521 | 7.521 | 7.521 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 -5426.6421 -5426.6421 57.858216 115.9823 4.0353804 -1363.5427 -1363.5427 2.703662 -4091.9444 -1.3874889 2.4959896 983.66095 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260 ave 10260 max 10260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112752 ave 112752 max 112752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225504 ave 225504 max 225504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225504 Ave neighs/atom = 139.2 Neighbor list builds = 0 Dangerous builds = 0 1620 -5426.64213367221 eV 2.49598960208957 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18