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 -60.2115 0) to (60.2075 60.2115 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17621 5.17621 4.04999 Created 886 atoms create_atoms CPU = 0.000335217 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17621 5.17621 4.04999 Created 886 atoms create_atoms CPU = 0.000210047 secs 886 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 24 atoms, new total = 1748 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) = 7.933 | 7.933 | 7.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5833.5395 0 -5833.5395 -650.04074 309 0 -5856.0386 0 -5856.0386 -4985.1292 Loop time of 4.49489 on 1 procs for 309 steps with 1748 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5833.53954073 -5856.03861576 -5856.03861576 Force two-norm initial, final = 18.0498 1.09421e-05 Force max component initial, final = 3.09564 2.75992e-06 Final line search alpha, max atom move = 1 2.75992e-06 Iterations, force evaluations = 309 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4323 | 4.4323 | 4.4323 | 0.0 | 98.61 Neigh | 0.002214 | 0.002214 | 0.002214 | 0.0 | 0.05 Comm | 0.037325 | 0.037325 | 0.037325 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02304 | | | 0.51 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10892 ave 10892 max 10892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121378 ave 121378 max 121378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121378 Ave neighs/atom = 69.4382 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 : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.933 | 7.933 | 7.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309 0 -5856.0386 0 -5856.0386 -4985.1292 29363.973 1309 0 -5856.2724 0 -5856.2724 -779.93225 29206.176 Loop time of 14.087 on 1 procs for 1000 steps with 1748 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 = -5856.03861576 -5856.27244616 -5856.27244626 Force two-norm initial, final = 121.658 0.0351285 Force max component initial, final = 90.5042 0.0344912 Final line search alpha, max atom move = 0.090682 0.00312773 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.584 | 13.584 | 13.584 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.80 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3907 | | | 2.77 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10902 ave 10902 max 10902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121620 ave 121620 max 121620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121620 Ave neighs/atom = 69.5767 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) = 7.565 | 7.565 | 7.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5856.2724 0 -5856.2724 -779.93225 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10907 ave 10907 max 10907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121664 ave 121664 max 121664 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 = 121664 Ave neighs/atom = 69.6018 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) = 7.565 | 7.565 | 7.565 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 -5856.2724 -5856.2724 60.076653 120.4231 4.0370039 -779.93225 -779.93225 -0.26462352 -2341.4182 1.8860298 2.4974887 1122.2206 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10907 ave 10907 max 10907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121664 ave 121664 max 121664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243328 ave 243328 max 243328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243328 Ave neighs/atom = 139.204 Neighbor list builds = 0 Dangerous builds = 0 1748 -5856.27244523083 eV 2.49748871759577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18