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 -59.8015 0) to (59.7975 59.8015 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.486 5.486 4.04999 Created 873 atoms create_atoms CPU = 0.000360966 secs 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.486 5.486 4.04999 Created 873 atoms create_atoms CPU = 0.000262022 secs 873 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 = 15 29 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 25 atoms, new total = 1721 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 = 15 29 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) = 7.924 | 7.924 | 7.924 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5748.7921 0 -5748.7921 -2042.8386 247 0 -5766.8463 0 -5766.8463 -6095.6639 Loop time of 3.38476 on 1 procs for 247 steps with 1721 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5748.79213493 -5766.84627665 -5766.84627665 Force two-norm initial, final = 14.1451 3.53494e-06 Force max component initial, final = 3.32589 7.38513e-07 Final line search alpha, max atom move = 1 7.38513e-07 Iterations, force evaluations = 247 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3343 | 3.3343 | 3.3343 | 0.0 | 98.51 Neigh | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 0.09 Comm | 0.029263 | 0.029263 | 0.029263 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01807 | | | 0.53 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10759 ave 10759 max 10759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119661 ave 119661 max 119661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119661 Ave neighs/atom = 69.5299 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 : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.924 | 7.924 | 7.924 Mbytes Step Temp E_pair E_mol TotEng Press Volume 247 0 -5766.8463 0 -5766.8463 -6095.6639 28965.38 1247 0 -5767.2275 0 -5767.2275 -705.15177 28764.605 Loop time of 14.4228 on 1 procs for 1000 steps with 1721 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 = -5766.84627665 -5767.22752195 -5767.22752196 Force two-norm initial, final = 154.796 0.0085106 Force max component initial, final = 110.926 0.00793582 Final line search alpha, max atom move = 0.167544 0.0013296 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.911 | 13.911 | 13.911 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.78 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.399 | | | 2.77 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10764 ave 10764 max 10764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119722 ave 119722 max 119722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119722 Ave neighs/atom = 69.5654 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 = 15 29 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) = 7.556 | 7.556 | 7.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5767.2275 0 -5767.2275 -705.15177 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10769 ave 10769 max 10769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119747 ave 119747 max 119747 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 = 119747 Ave neighs/atom = 69.5799 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) = 7.556 | 7.556 | 7.556 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 -5767.2275 -5767.2275 59.604139 119.60301 4.0349662 -705.15177 -705.15177 -0.11999531 -2115.7757 0.44038153 2.5774396 1195.7149 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10769 ave 10769 max 10769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119747 ave 119747 max 119747 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239494 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 139.16 Neighbor list builds = 0 Dangerous builds = 0 1721 -5767.22752094635 eV 2.57743961638177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17