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 -51.8693 0) to (25.9326 51.8693 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69253 5.69253 4.04999 Created 329 atoms create_atoms CPU = 0.000238895 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69253 5.69253 4.04999 Created 329 atoms create_atoms CPU = 0.000117064 secs 329 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 = 7 26 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 10 atoms, new total = 648 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 = 7 26 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) = 7.162 | 7.162 | 7.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2161.4807 0 -2161.4807 -1284.762 275 0 -2170.5827 0 -2170.5827 -5682.5504 Loop time of 1.55408 on 1 procs for 275 steps with 648 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 = -2161.48072037 -2170.58274227 -2170.58274227 Force two-norm initial, final = 11.0766 1.20472e-05 Force max component initial, final = 2.83401 3.22756e-06 Final line search alpha, max atom move = 1 3.22756e-06 Iterations, force evaluations = 275 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.526 | 1.526 | 1.526 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009894 | | | 0.64 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532 ave 5532 max 5532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44893 ave 44893 max 44893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44893 Ave neighs/atom = 69.2793 Neighbor list builds = 0 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 : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.162 | 7.162 | 7.162 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275 0 -2170.5827 0 -2170.5827 -5682.5504 10895.348 1275 0 -2170.6985 0 -2170.6985 -859.04248 10827.85 Loop time of 5.79829 on 1 procs for 1000 steps with 648 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 = -2170.58274227 -2170.69849931 -2170.69849932 Force two-norm initial, final = 52.5915 0.00565671 Force max component initial, final = 38.1609 0.00477136 Final line search alpha, max atom move = 0.190306 0.00090802 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5423 | 5.5423 | 5.5423 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05928 | 0.05928 | 0.05928 | 0.0 | 1.02 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1967 | | | 3.39 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5487 ave 5487 max 5487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45106 ave 45106 max 45106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45106 Ave neighs/atom = 69.608 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 = 7 26 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) = 6.793 | 6.793 | 6.793 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2170.6985 0 -2170.6985 -859.04248 Loop time of 1.19209e-06 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517 ave 5517 max 5517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45122 ave 45122 max 45122 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 = 45122 Ave neighs/atom = 69.6327 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) = 6.793 | 6.793 | 6.793 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 -2170.6985 -2170.6985 25.84818 103.73857 4.0380527 -859.04248 -859.04248 0.079772419 -2577.9112 0.70392793 2.5123439 329.42606 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517 ave 5517 max 5517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45122 ave 45122 max 45122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90244 ave 90244 max 90244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90244 Ave neighs/atom = 139.265 Neighbor list builds = 0 Dangerous builds = 0 648 -2170.69849893701 eV 2.51234391610987 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07