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 -58.9729 0) to (29.4844 58.9729 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00679 5.00679 4.04999 Created 426 atoms create_atoms CPU = 0.000188112 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00679 5.00679 4.04999 Created 426 atoms create_atoms CPU = 7.48634e-05 secs 426 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 = 8 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 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 8 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) = 7.243 | 7.243 | 7.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2783.0767 0 -2783.0767 -2070.1014 258 0 -2792.9326 0 -2792.9326 -8574.105 Loop time of 1.49571 on 1 procs for 258 steps with 834 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2783.07668593 -2792.93255657 -2792.93255657 Force two-norm initial, final = 9.86306 7.20885e-06 Force max component initial, final = 3.11135 1.15998e-06 Final line search alpha, max atom move = 1 1.15998e-06 Iterations, force evaluations = 258 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4682 | 1.4682 | 1.4682 | 0.0 | 98.16 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.07 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009251 | | | 0.62 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6541 ave 6541 max 6541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57804 ave 57804 max 57804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57804 Ave neighs/atom = 69.3094 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.243 | 7.243 | 7.243 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -2792.9326 0 -2792.9326 -8574.105 14084.097 1258 0 -2793.1774 0 -2793.1774 -2396.1089 13971.547 Loop time of 6.87337 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 = -2792.93255657 -2793.17743281 -2793.17743287 Force two-norm initial, final = 86.1673 0.0212461 Force max component initial, final = 61.5344 0.020575 Final line search alpha, max atom move = 1 0.020575 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5774 | 6.5774 | 6.5774 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067981 | 0.067981 | 0.067981 | 0.0 | 0.99 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2279 | | | 3.32 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6571 ave 6571 max 6571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58020 ave 58020 max 58020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58020 Ave neighs/atom = 69.5683 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 = 8 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) = 6.875 | 6.875 | 6.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2793.1774 0 -2793.1774 -2396.1089 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6576 ave 6576 max 6576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58040 ave 58040 max 58040 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 = 58040 Ave neighs/atom = 69.5923 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) = 6.875 | 6.875 | 6.875 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 -2793.1774 -2793.1774 29.361822 117.94572 4.0344033 -2396.1089 -2396.1089 -0.49109942 -7185.4854 -2.3503341 2.6155093 490.03297 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6576 ave 6576 max 6576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58040 ave 58040 max 58040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116080 ave 116080 max 116080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116080 Ave neighs/atom = 139.185 Neighbor list builds = 0 Dangerous builds = 0 834 -2793.17743238278 eV 2.61550929511014 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08