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 -61.2916 0) to (61.2875 61.2916 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54973 4.54973 4.04999 Created 918 atoms create_atoms CPU = 0.000227928 secs 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54973 4.54973 4.04999 Created 918 atoms create_atoms CPU = 0.000126123 secs 918 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 30 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 26 atoms, new total = 1810 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 30 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) = 7.953 | 7.953 | 7.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6051.1413 0 -6051.1413 -1324.1464 235 0 -6065.1003 0 -6065.1003 -6028.961 Loop time of 3.35224 on 1 procs for 235 steps with 1810 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 = -6051.14128026 -6065.10025877 -6065.10025877 Force two-norm initial, final = 12.3827 1.66969e-05 Force max component initial, final = 2.87508 1.41199e-06 Final line search alpha, max atom move = 1 1.41199e-06 Iterations, force evaluations = 235 463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3038 | 3.3038 | 3.3038 | 0.0 | 98.56 Neigh | 0.003175 | 0.003175 | 0.003175 | 0.0 | 0.09 Comm | 0.028274 | 0.028274 | 0.028274 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01698 | | | 0.51 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11230 ave 11230 max 11230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126060 ave 126060 max 126060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126060 Ave neighs/atom = 69.6464 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 : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.954 | 7.954 | 7.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235 0 -6065.1003 0 -6065.1003 -6028.961 30426.886 1235 0 -6065.3709 0 -6065.3709 -1569.0269 30252.87 Loop time of 15.2551 on 1 procs for 1000 steps with 1810 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 = -6065.10025877 -6065.37089199 -6065.37089199 Force two-norm initial, final = 133.354 0.00488274 Force max component initial, final = 94.9305 0.00450277 Final line search alpha, max atom move = 0.453192 0.00204062 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.735 | 14.735 | 14.735 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11463 | 0.11463 | 0.11463 | 0.0 | 0.75 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4059 | | | 2.66 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11238 ave 11238 max 11238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126234 ave 126234 max 126234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126234 Ave neighs/atom = 69.7425 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 30 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) = 7.585 | 7.585 | 7.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6065.3709 0 -6065.3709 -1569.0269 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126284 ave 126284 max 126284 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 = 126284 Ave neighs/atom = 69.7702 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) = 7.585 | 7.585 | 7.585 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 -6065.3709 -6065.3709 61.113942 122.58318 4.0382704 -1569.0269 -1569.0269 -0.23778915 -4706.8132 -0.029822512 2.5696845 716.88213 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126284 ave 126284 max 126284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 252568 ave 252568 max 252568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252568 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 1810 -6065.37089092918 eV 2.56968454883811 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18