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 -67.0434 0) to (67.0393 67.0434 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38272 5.38272 4.04999 Created 1098 atoms create_atoms CPU = 0.00029707 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38272 5.38272 4.04999 Created 1098 atoms create_atoms CPU = 0.000176907 secs 1098 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 33 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 28 atoms, new total = 2168 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 33 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) = 8.073 | 8.073 | 8.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7245.9179 0 -7245.9179 -1504.0581 274 0 -7265.8515 0 -7265.8515 -4849.5419 Loop time of 4.32682 on 1 procs for 274 steps with 2168 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7245.917871 -7265.85150864 -7265.85150864 Force two-norm initial, final = 15.3913 2.19111e-05 Force max component initial, final = 3.16132 3.56931e-06 Final line search alpha, max atom move = 1 3.56931e-06 Iterations, force evaluations = 274 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2663 | 4.2663 | 4.2663 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03744 | 0.03744 | 0.03744 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02311 | | | 0.53 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12967 ave 12967 max 12967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150342 ave 150342 max 150342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150342 Ave neighs/atom = 69.3459 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 : 274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.073 | 8.073 | 8.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 274 0 -7265.8515 0 -7265.8515 -4849.5419 36405.762 1274 0 -7266.1384 0 -7266.1384 -669.43102 36210.11 Loop time of 17.495 on 1 procs for 1000 steps with 2168 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 = -7265.85150864 -7266.13842207 -7266.13842214 Force two-norm initial, final = 150.595 0.0530675 Force max component initial, final = 107.347 0.0462991 Final line search alpha, max atom move = 0.0364862 0.00168928 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13316 | 0.13316 | 0.13316 | 0.0 | 0.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4787 | | | 2.74 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150970 ave 150970 max 150970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150970 Ave neighs/atom = 69.6356 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 33 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) = 7.704 | 7.704 | 7.704 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7266.1384 0 -7266.1384 -669.43102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150998 ave 150998 max 150998 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 = 150998 Ave neighs/atom = 69.6485 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) = 7.704 | 7.704 | 7.704 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 -7266.1384 -7266.1384 66.867341 134.08678 4.0385906 -669.43102 -669.43102 2.0433267 -2011.2099 0.87346694 2.5503505 1322.2049 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150998 ave 150998 max 150998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 301996 ave 301996 max 301996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301996 Ave neighs/atom = 139.297 Neighbor list builds = 0 Dangerous builds = 0 2168 -7266.13842086764 eV 2.55035045346764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21