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 -80.7172 0) to (80.7131 80.7172 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73596 5.73596 4.06627 Created 1577 atoms create_atoms CPU = 0.000388861 secs 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73596 5.73596 4.06627 Created 1577 atoms create_atoms CPU = 0.000272989 secs 1577 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 53 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 35 atoms, new total = 3119 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 53 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) = 21.12 | 21.12 | 21.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10415.888 0 -10415.888 -9130.876 287 0 -10450.436 0 -10450.436 -12790.398 Loop time of 132.161 on 1 procs for 287 steps with 3119 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 = -10415.8875515 -10450.4355392 -10450.4355392 Force two-norm initial, final = 9.97486 0.00330773 Force max component initial, final = 1.73796 0.00146494 Final line search alpha, max atom move = 0.000976562 1.4306e-06 Iterations, force evaluations = 287 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.98 | 131.98 | 131.98 | 0.0 | 99.86 Neigh | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.03 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03893 | | | 0.03 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30053 ave 30053 max 30053 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: 168442 ave 168442 max 168442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168442 Ave neighs/atom = 54.0051 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.12 | 21.12 | 21.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287 0 -10450.436 0 -10450.436 -12790.398 52982.994 353 0 -10453.206 0 -10453.206 -4237.6106 52372.421 Loop time of 27.5211 on 1 procs for 66 steps with 3119 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 = -10450.4355392 -10453.2055197 -10453.2055197 Force two-norm initial, final = 498.169 0.0668912 Force max component initial, final = 455.985 0.0290444 Final line search alpha, max atom move = 2.67632e-06 7.7732e-08 Iterations, force evaluations = 66 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.4 | 27.4 | 27.4 | 0.0 | 99.56 Neigh | 0.046595 | 0.046595 | 0.046595 | 0.0 | 0.17 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05499 | | | 0.20 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30172 ave 30172 max 30172 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: 168760 ave 168760 max 168760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168760 Ave neighs/atom = 54.1071 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 = 26 53 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) = 18.88 | 18.88 | 18.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10453.206 0 -10453.206 -4237.6106 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30158 ave 30158 max 30158 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: 168738 ave 168738 max 168738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168738 Ave neighs/atom = 54.1 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) = 18.88 | 18.88 | 18.88 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 -10453.206 -10453.206 79.707187 161.43441 4.0701372 -4237.6106 -4237.6106 0.63925911 -12714.36 0.88937136 2.1753751 865.19447 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 30158 ave 30158 max 30158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84369 ave 84369 max 84369 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168738 ave 168738 max 168738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168738 Ave neighs/atom = 54.1 Neighbor list builds = 0 Dangerous builds = 0 3119 -10453.2055197105 eV 2.17537513682411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:40