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 -42.4572 0) to (42.4531 42.4572 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06321 5.06321 4.06627 Created 438 atoms create_atoms CPU = 0.000201941 secs 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06321 5.06321 4.06627 Created 438 atoms create_atoms CPU = 7.79629e-05 secs 438 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 = 14 28 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 20 atoms, new total = 856 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 = 14 28 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) = 8.429 | 8.429 | 8.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2845.0663 0 -2845.0663 -11573.403 120 0 -2859.8343 0 -2859.8343 -17772.207 Loop time of 12.8645 on 1 procs for 120 steps with 856 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 = -2845.06628224 -2859.83428434 -2859.83428434 Force two-norm initial, final = 8.09186 0.00915207 Force max component initial, final = 1.61598 0.00267115 Final line search alpha, max atom move = 0.00195312 5.21708e-06 Iterations, force evaluations = 120 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.812 | 12.812 | 12.812 | 0.0 | 99.59 Neigh | 0.035302 | 0.035302 | 0.035302 | 0.0 | 0.27 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004447 | | | 0.03 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11604 ave 11604 max 11604 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: 46116 ave 46116 max 46116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46116 Ave neighs/atom = 53.8738 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.428 | 8.428 | 8.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -2859.8343 0 -2859.8343 -17772.207 14658.397 363 0 -2861.2694 0 -2861.2694 -4211.469 14400.718 Loop time of 26.0947 on 1 procs for 243 steps with 856 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 = -2859.83428434 -2861.26939885 -2861.26939885 Force two-norm initial, final = 203.351 0.112363 Force max component initial, final = 167.521 0.0827518 Final line search alpha, max atom move = 7.9706e-07 6.59582e-08 Iterations, force evaluations = 243 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.002 | 26.002 | 26.002 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06722 | | | 0.26 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11590 ave 11590 max 11590 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: 46120 ave 46120 max 46120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46120 Ave neighs/atom = 53.8785 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 = 14 28 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) = 7.936 | 7.936 | 7.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2861.2694 0 -2861.2694 -4211.469 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11639 ave 11639 max 11639 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: 46252 ave 46252 max 46252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46252 Ave neighs/atom = 54.0327 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) = 7.936 | 7.936 | 7.936 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 -2861.2694 -2861.2694 41.801871 84.914327 4.057023 -4211.469 -4211.469 3.9554807 -12629.177 -9.1857565 2.208085 733.20712 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11639 ave 11639 max 11639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23126 ave 23126 max 23126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46252 ave 46252 max 46252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46252 Ave neighs/atom = 54.0327 Neighbor list builds = 0 Dangerous builds = 0 856 -2861.26939884928 eV 2.20808498213833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:39