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 -57.7966 0) to (57.7925 57.7966 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72203 5.72203 4.06627 Created 809 atoms create_atoms CPU = 0.000277996 secs 809 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72203 5.72203 4.06627 Created 809 atoms create_atoms CPU = 0.000155926 secs 809 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 = 19 38 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 23 atoms, new total = 1595 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 = 19 38 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) = 14.04 | 14.04 | 14.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5315.7019 0 -5315.7019 -9870.4698 147 0 -5337.8625 0 -5337.8625 -14180.676 Loop time of 28.6969 on 1 procs for 147 steps with 1595 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 = -5315.70194368 -5337.8624527 -5337.8624527 Force two-norm initial, final = 8.87485 0.0046735 Force max component initial, final = 1.5512 0.00205429 Final line search alpha, max atom move = 0.000976562 2.00614e-06 Iterations, force evaluations = 147 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.635 | 28.635 | 28.635 | 0.0 | 99.78 Neigh | 0.027986 | 0.027986 | 0.027986 | 0.0 | 0.10 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009434 | | | 0.03 Nlocal: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17968 ave 17968 max 17968 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: 86220 ave 86220 max 86220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86220 Ave neighs/atom = 54.0564 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 : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.04 | 14.04 | 14.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147 0 -5337.8625 0 -5337.8625 -14180.676 27164.413 295 0 -5339.4735 0 -5339.4735 -4508.7819 26812.518 Loop time of 29.7639 on 1 procs for 148 steps with 1595 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 = -5337.8624527 -5339.47346657 -5339.47346657 Force two-norm initial, final = 281.52 0.0820477 Force max component initial, final = 248.17 0.0388033 Final line search alpha, max atom move = 1.1749e-06 4.559e-08 Iterations, force evaluations = 148 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.672 | 29.672 | 29.672 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024545 | 0.024545 | 0.024545 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06739 | | | 0.23 Nlocal: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17959 ave 17959 max 17959 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: 86276 ave 86276 max 86276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86276 Ave neighs/atom = 54.0915 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 19 38 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) = 12.68 | 12.68 | 12.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5339.4735 0 -5339.4735 -4508.7819 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1595 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: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18071 ave 18071 max 18071 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: 86436 ave 86436 max 86436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86436 Ave neighs/atom = 54.1918 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) = 12.68 | 12.68 | 12.68 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 -5339.4735 -5339.4735 57.052365 115.59322 4.0656649 -4508.7819 -4508.7819 -2.2889852 -13521.819 -2.237627 2.1754394 699.04679 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1595 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: 1595 ave 1595 max 1595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18071 ave 18071 max 18071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86436 ave 86436 max 86436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86436 Ave neighs/atom = 54.1918 Neighbor list builds = 0 Dangerous builds = 0 1595 -5339.47346656913 eV 2.17543939594281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:59