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 -64.0401 0) to (64.036 64.0401 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63517 5.63517 4.04999 Created 1002 atoms create_atoms CPU = 0.000416994 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63517 5.63517 4.04999 Created 1002 atoms create_atoms CPU = 0.000271082 secs 1002 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 = 16 31 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 = 1980 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 = 16 31 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) = 8.009 | 8.009 | 8.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6611.0705 0 -6611.0705 -591.14317 375 0 -6637.1584 0 -6637.1584 -4814.6398 Loop time of 5.71185 on 1 procs for 375 steps with 1980 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6611.07054258 -6637.15842915 -6637.15842915 Force two-norm initial, final = 19.5713 1.95065e-07 Force max component initial, final = 3.80846 3.74405e-08 Final line search alpha, max atom move = 1 3.74405e-08 Iterations, force evaluations = 375 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.631 | 5.631 | 5.631 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049898 | 0.049898 | 0.049898 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03098 | | | 0.54 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12035 ave 12035 max 12035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137490 ave 137490 max 137490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137490 Ave neighs/atom = 69.4394 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.009 | 8.009 | 8.009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375 0 -6637.1584 0 -6637.1584 -4814.6398 33217.03 1375 0 -6637.4219 0 -6637.4219 -631.91143 33038.904 Loop time of 15.7995 on 1 procs for 1000 steps with 1980 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 = -6637.15842915 -6637.42190559 -6637.42190563 Force two-norm initial, final = 138.463 0.0341177 Force max component initial, final = 98.0528 0.0239919 Final line search alpha, max atom move = 0.0528558 0.00126811 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.241 | 15.241 | 15.241 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4364 | | | 2.76 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12075 ave 12075 max 12075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137990 ave 137990 max 137990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137990 Ave neighs/atom = 69.6919 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 = 16 31 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) = 7.641 | 7.641 | 7.641 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6637.4219 0 -6637.4219 -631.91143 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12075 ave 12075 max 12075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138010 ave 138010 max 138010 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 = 138010 Ave neighs/atom = 69.702 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) = 7.641 | 7.641 | 7.641 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 -6637.4219 -6637.4219 63.869702 128.08017 4.0387673 -631.91143 -631.91143 -0.97617066 -1893.5979 -1.160231 2.5081152 902.61242 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12075 ave 12075 max 12075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138010 ave 138010 max 138010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276020 ave 276020 max 276020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276020 Ave neighs/atom = 139.404 Neighbor list builds = 0 Dangerous builds = 0 1980 -6637.42190446792 eV 2.50811521329439 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21