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 -83.4369 0) to (83.4329 83.4369 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74716 5.74716 4.06627 Created 1686 atoms create_atoms CPU = 0.000422001 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74716 5.74716 4.06627 Created 1686 atoms create_atoms CPU = 0.000291109 secs 1686 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 = 27 54 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 38 atoms, new total = 3334 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 = 27 54 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) = 21.26 | 21.26 | 21.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11138.575 0 -11138.575 -8920.3635 312 0 -11175.225 0 -11175.225 -14040.443 Loop time of 145.585 on 1 procs for 312 steps with 3334 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 = -11138.5747004 -11175.2250121 -11175.2250121 Force two-norm initial, final = 10.219 0.0070606 Force max component initial, final = 1.65577 0.00229696 Final line search alpha, max atom move = 0.00195312 4.48624e-06 Iterations, force evaluations = 312 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.38 | 145.38 | 145.38 | 0.0 | 99.86 Neigh | 0.050812 | 0.050812 | 0.050812 | 0.0 | 0.03 Comm | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04313 | | | 0.03 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32031 ave 32031 max 32031 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: 180424 ave 180424 max 180424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180424 Ave neighs/atom = 54.1164 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 : 312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.68 | 21.68 | 21.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312 0 -11175.225 0 -11175.225 -14040.443 56613.715 1312 0 -11179.173 0 -11179.173 -4860.9408 55919.138 Loop time of 389.883 on 1 procs for 1000 steps with 3334 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 = -11175.2250121 -11179.1726968 -11179.1731315 Force two-norm initial, final = 563.198 5.67335 Force max component initial, final = 510.77 4.08617 Final line search alpha, max atom move = 0.000603544 0.00246619 Iterations, force evaluations = 1000 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.67 | 388.67 | 388.67 | 0.0 | 99.69 Neigh | 0.10423 | 0.10423 | 0.10423 | 0.0 | 0.03 Comm | 0.2929 | 0.2929 | 0.2929 | 0.0 | 0.08 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8148 | | | 0.21 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32624 ave 32624 max 32624 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: 180780 ave 180780 max 180780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180780 Ave neighs/atom = 54.2232 Neighbor list builds = 2 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 = 27 54 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) = 19.43 | 19.43 | 19.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11179.173 0 -11179.173 -4860.9408 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32608 ave 32608 max 32608 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: 180668 ave 180668 max 180668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180668 Ave neighs/atom = 54.1896 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) = 19.43 | 19.43 | 19.43 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 -11179.173 -11179.173 82.343188 166.87387 4.0695318 -4860.9408 -4860.9408 -115.54652 -14367.126 -100.14948 2.2726319 600.5485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32608 ave 32608 max 32608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90334 ave 90334 max 90334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180668 ave 180668 max 180668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180668 Ave neighs/atom = 54.1896 Neighbor list builds = 0 Dangerous builds = 0 3334 -11179.1731315254 eV 2.27263189396298 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:08:56