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 -44.9175 0) to (44.9134 44.9175 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41771 4.41771 4.06627 Created 489 atoms create_atoms CPU = 0.000191927 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41771 4.41771 4.06627 Created 489 atoms create_atoms CPU = 7.20024e-05 secs 489 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 = 15 29 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 17 atoms, new total = 961 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 = 15 29 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) = 8.874 | 8.874 | 8.874 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3198.7211 0 -3198.7211 -10405.352 178 0 -3214.6543 0 -3214.6543 -17150.128 Loop time of 28.9902 on 1 procs for 178 steps with 961 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 = -3198.72107589 -3214.6542861 -3214.6542861 Force two-norm initial, final = 8.37184 0.00609909 Force max component initial, final = 2.14238 0.00370385 Final line search alpha, max atom move = 0.000488281 1.80852e-06 Iterations, force evaluations = 178 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.933 | 28.933 | 28.933 | 0.0 | 99.80 Neigh | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.07 Comm | 0.027482 | 0.027482 | 0.027482 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009006 | | | 0.03 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12578 ave 12578 max 12578 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: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 54.0978 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 : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.876 | 8.876 | 8.876 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178 0 -3214.6543 0 -3214.6543 -17150.128 16406.56 1178 0 -3216.3678 0 -3216.3678 -3811.004 16117.532 Loop time of 119.746 on 1 procs for 1000 steps with 961 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 = -3214.6542861 -3216.36775514 -3216.36778585 Force two-norm initial, final = 217.096 0.708092 Force max component initial, final = 186.511 0.641788 Final line search alpha, max atom move = 0.0020028 0.00128537 Iterations, force evaluations = 1000 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.32 | 119.32 | 119.32 | 0.0 | 99.65 Neigh | 0.020652 | 0.020652 | 0.020652 | 0.0 | 0.02 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.09 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2933 | | | 0.24 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12620 ave 12620 max 12620 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: 52392 ave 52392 max 52392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52392 Ave neighs/atom = 54.5182 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 = 15 29 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) = 8.387 | 8.387 | 8.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.3678 0 -3216.3678 -3811.004 Loop time of 9.53674e-07 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12634 ave 12634 max 12634 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: 52326 ave 52326 max 52326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52326 Ave neighs/atom = 54.4495 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) = 8.387 | 8.387 | 8.387 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 -3216.3678 -3216.3678 44.119466 89.834956 4.0665203 -3811.004 -3811.004 62.669673 -11520.958 25.276111 2.5097059 366.01002 Loop time of 9.53674e-07 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12634 ave 12634 max 12634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26163 ave 26163 max 26163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52326 ave 52326 max 52326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52326 Ave neighs/atom = 54.4495 Neighbor list builds = 0 Dangerous builds = 0 961 -3216.36778585227 eV 2.50970585159395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:29