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 -48.9684 0) to (48.9644 48.9684 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38991 4.38991 4.06627 Created 582 atoms create_atoms CPU = 0.000191927 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38991 4.38991 4.06627 Created 582 atoms create_atoms CPU = 8.10623e-05 secs 582 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 = 16 32 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 22 atoms, new total = 1142 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 = 16 32 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) = 9.32 | 9.32 | 9.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3804.5536 0 -3804.5536 -10760.132 202 0 -3821.2034 0 -3821.2034 -17558.698 Loop time of 55.3597 on 1 procs for 202 steps with 1142 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 = -3804.55358373 -3821.2034063 -3821.2034063 Force two-norm initial, final = 7.0324 0.012284 Force max component initial, final = 1.46596 0.00410648 Final line search alpha, max atom move = 0.000976562 4.01023e-06 Iterations, force evaluations = 202 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.268 | 55.268 | 55.268 | 0.0 | 99.83 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.04 Comm | 0.05188 | 0.05188 | 0.05188 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01613 | | | 0.03 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14232 ave 14232 max 14232 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: 61888 ave 61888 max 61888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61888 Ave neighs/atom = 54.1926 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 : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.323 | 9.323 | 9.323 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202 0 -3821.2034 0 -3821.2034 -17558.698 19499.454 1201 0 -3823.2467 0 -3823.2467 -4179.5741 19162.043 Loop time of 140.311 on 1 procs for 999 steps with 1142 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 = -3821.2034063 -3823.24671286 -3823.24671286 Force two-norm initial, final = 263.439 0.129857 Force max component initial, final = 228.558 0.0966169 Final line search alpha, max atom move = 4.82231e-07 4.65917e-08 Iterations, force evaluations = 999 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.82 | 139.82 | 139.82 | 0.0 | 99.65 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 0.02 Comm | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3417 | | | 0.24 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14333 ave 14333 max 14333 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: 62140 ave 62140 max 62140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62140 Ave neighs/atom = 54.4133 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 = 16 32 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) = 8.831 | 8.831 | 8.831 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3823.2467 0 -3823.2467 -4179.5741 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14347 ave 14347 max 14347 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: 62100 ave 62100 max 62100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62100 Ave neighs/atom = 54.3783 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) = 8.831 | 8.831 | 8.831 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 -3823.2467 -3823.2467 48.116176 97.936864 4.0663476 -4179.5741 -4179.5741 7.9383962 -12552.608 5.9477628 2.5491082 357.38199 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14347 ave 14347 max 14347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31050 ave 31050 max 31050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62100 ave 62100 max 62100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62100 Ave neighs/atom = 54.3783 Neighbor list builds = 0 Dangerous builds = 0 1142 -3823.24671285964 eV 2.54910815934549 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:16