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 -60.0418 0) to (60.0377 60.0418 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.50805 5.50805 4.06627 Created 874 atoms create_atoms CPU = 0.00026083 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50805 5.50805 4.06627 Created 874 atoms create_atoms CPU = 0.000158072 secs 874 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 = 20 39 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 26 atoms, new total = 1722 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 = 20 39 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) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5740.701 0 -5740.701 -10014.18 206 0 -5762.9844 0 -5762.9844 -14506.649 Loop time of 44.0275 on 1 procs for 206 steps with 1722 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 = -5740.70095116 -5762.98440137 -5762.98440137 Force two-norm initial, final = 9.74251 0.00511609 Force max component initial, final = 1.96485 0.00168353 Final line search alpha, max atom move = 0.000244141 4.11018e-07 Iterations, force evaluations = 206 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.946 | 43.946 | 43.946 | 0.0 | 99.82 Neigh | 0.030147 | 0.030147 | 0.030147 | 0.0 | 0.07 Comm | 0.036912 | 0.036912 | 0.036912 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01414 | | | 0.03 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19047 ave 19047 max 19047 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: 93052 ave 93052 max 93052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93052 Ave neighs/atom = 54.0372 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 : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.51 | 14.51 | 14.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206 0 -5762.9844 0 -5762.9844 -14506.649 29315.972 1206 0 -5764.7533 0 -5764.7533 -4264.0632 28926.594 Loop time of 206.277 on 1 procs for 1000 steps with 1722 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 = -5762.98440137 -5764.75326762 -5764.75326903 Force two-norm initial, final = 313.468 0.101817 Force max component initial, final = 270.085 0.0996663 Final line search alpha, max atom move = 0.875052 0.0872132 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.65 | 205.65 | 205.65 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.08 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4599 | | | 0.22 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19047 ave 19047 max 19047 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: 93088 ave 93088 max 93088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93088 Ave neighs/atom = 54.0581 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 = 20 39 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) = 13.15 | 13.15 | 13.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5764.7533 0 -5764.7533 -4264.0632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19096 ave 19096 max 19096 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: 93200 ave 93200 max 93200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93200 Ave neighs/atom = 54.1231 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) = 13.15 | 13.15 | 13.15 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 -5764.7533 -5764.7533 59.287275 120.08362 4.0630487 -4264.0632 -4264.0632 -5.4512786 -12787.877 1.1384746 2.4155549 912.45173 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19096 ave 19096 max 19096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46600 ave 46600 max 46600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93200 ave 93200 max 93200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93200 Ave neighs/atom = 54.1231 Neighbor list builds = 0 Dangerous builds = 0 1722 -5764.753269031 eV 2.41555494347889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:04:10