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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -63.1295 0) to (63.1255 63.1295 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9767 4.9767 4.06627 Created 965 atoms create_atoms CPU = 0.000252008 secs 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9767 4.9767 4.06627 Created 965 atoms create_atoms CPU = 0.000160933 secs 965 atoms in group lower Displacing atoms ... Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 21 41 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 26 atoms, new total = 1904 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 21 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.57 | 14.57 | 14.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6350.1947 0 -6350.1947 -9851.6617 200 0 -6373.9289 0 -6373.9289 -14287.469 Loop time of 57.6133 on 1 procs for 200 steps with 1904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6350.19472193 -6373.9288561 -6373.9288561 Force two-norm initial, final = 8.93108 0.00531809 Force max component initial, final = 1.21908 0.00188453 Final line search alpha, max atom move = 0.000976562 1.84036e-06 Iterations, force evaluations = 200 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.483 | 57.483 | 57.483 | 0.0 | 99.77 Neigh | 0.064473 | 0.064473 | 0.064473 | 0.0 | 0.11 Comm | 0.04786 | 0.04786 | 0.04786 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01751 | | | 0.03 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20517 ave 20517 max 20517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102690 ave 102690 max 102690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102690 Ave neighs/atom = 53.9338 Neighbor list builds = 2 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 : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.59 | 14.59 | 14.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -6373.9289 0 -6373.9289 -14287.469 32408.834 982 0 -6376.263 0 -6376.263 -3436.296 31947.986 Loop time of 181.941 on 1 procs for 782 steps with 1904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6373.9288561 -6376.26297801 -6376.26297801 Force two-norm initial, final = 367.273 0.235884 Force max component initial, final = 323.244 0.200651 Final line search alpha, max atom move = 1.18269e-07 2.37307e-08 Iterations, force evaluations = 782 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.37 | 181.37 | 181.37 | 0.0 | 99.69 Neigh | 0.033164 | 0.033164 | 0.033164 | 0.0 | 0.02 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3962 | | | 0.22 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20643 ave 20643 max 20643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102904 ave 102904 max 102904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102904 Ave neighs/atom = 54.0462 Neighbor list builds = 1 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 21 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6376.263 0 -6376.263 -3436.296 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20643 ave 20643 max 20643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102880 ave 102880 max 102880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102880 Ave neighs/atom = 54.0336 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) = 13.22 | 13.22 | 13.22 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 -6376.263 -6376.263 62.225255 126.25908 4.0664382 -3436.296 -3436.296 0.42888603 -10319.38 10.062963 2.3287511 1074.377 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20643 ave 20643 max 20643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51440 ave 51440 max 51440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102880 ave 102880 max 102880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102880 Ave neighs/atom = 54.0336 Neighbor list builds = 0 Dangerous builds = 0 1904 -6376.26297801457 eV 2.32875111314411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:04:00