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 -59.2098 0) to (29.6029 59.2098 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02691 5.02691 4.06627 Created 426 atoms create_atoms CPU = 0.000185013 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02691 5.02691 4.06627 Created 426 atoms create_atoms CPU = 7.51019e-05 secs 426 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 = 10 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 18 atoms, new total = 834 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 = 10 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) = 8.829 | 8.829 | 8.829 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2777.9397 0 -2777.9397 -10297.895 157 0 -2789.2993 0 -2789.2993 -16868.436 Loop time of 18.6026 on 1 procs for 157 steps with 834 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 = -2777.93970203 -2789.29931175 -2789.29931175 Force two-norm initial, final = 6.51832 0.00495154 Force max component initial, final = 1.68735 0.00221722 Final line search alpha, max atom move = 0.00195312 4.3305e-06 Iterations, force evaluations = 157 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 99.76 Neigh | 0.01858 | 0.01858 | 0.01858 | 0.0 | 0.10 Comm | 0.020134 | 0.020134 | 0.020134 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006452 | | | 0.03 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12256 ave 12256 max 12256 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: 44744 ave 44744 max 44744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44744 Ave neighs/atom = 53.6499 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 : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.841 | 8.841 | 8.841 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157 0 -2789.2993 0 -2789.2993 -16868.436 14254.569 409 0 -2790.5862 0 -2790.5862 -4354.3541 14023.352 Loop time of 26.926 on 1 procs for 252 steps with 834 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 = -2789.29931175 -2790.58623238 -2790.58623238 Force two-norm initial, final = 184.577 0.00770907 Force max component initial, final = 158.917 0.00519362 Final line search alpha, max atom move = 0.000133887 6.95357e-07 Iterations, force evaluations = 252 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.824 | 26.824 | 26.824 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028988 | 0.028988 | 0.028988 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07303 | | | 0.27 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12312 ave 12312 max 12312 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: 44984 ave 44984 max 44984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44984 Ave neighs/atom = 53.9376 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 = 10 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) = 8.35 | 8.35 | 8.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2790.5862 0 -2790.5862 -4354.3541 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12396 ave 12396 max 12396 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: 45076 ave 45076 max 45076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45076 Ave neighs/atom = 54.048 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) = 8.35 | 8.35 | 8.35 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 -2790.5862 -2790.5862 29.144566 118.41968 4.0632201 -4354.3541 -4354.3541 0.019265825 -13062.489 -0.59292915 2.2281956 549.12447 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12396 ave 12396 max 12396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22538 ave 22538 max 22538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45076 ave 45076 max 45076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45076 Ave neighs/atom = 54.048 Neighbor list builds = 0 Dangerous builds = 0 834 -2790.58623238137 eV 2.22819559800695 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:45