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 = 4.05 4.05 4.05 Created orthogonal box = (0 -76.4193 0) to (38.2076 76.4193 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.000285149 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.000141144 secs 714 atoms in group lower Displacing atoms ... Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 44 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 16 atoms, new total = 1412 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 44 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4703.9014 0 -4703.9014 1102.7366 297 0 -4721.5272 0 -4721.5272 -3886.4212 Loop time of 13.9745 on 1 procs for 297 steps with 1412 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4703.90141812 -4721.52720193 -4721.52720193 Force two-norm initial, final = 20.6021 1.14973e-05 Force max component initial, final = 4.81541 2.02414e-06 Final line search alpha, max atom move = 1 2.02414e-06 Iterations, force evaluations = 297 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.921 | 13.921 | 13.921 | 0.0 | 99.61 Neigh | 0.007107 | 0.007107 | 0.007107 | 0.0 | 0.05 Comm | 0.027927 | 0.027927 | 0.027927 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0188 | | | 0.13 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55750 ave 55750 max 55750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111500 ave 111500 max 111500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111500 Ave neighs/atom = 78.966 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -4721.5272 0 -4721.5272 -3886.4212 23650.363 1297 0 -4721.6211 0 -4721.6211 -961.45281 23559.652 Loop time of 47.5146 on 1 procs for 1000 steps with 1412 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4721.52720193 -4721.62110222 -4721.62110222 Force two-norm initial, final = 68.281 0.00333326 Force max component initial, final = 50.8854 0.00140134 Final line search alpha, max atom move = 0.165386 0.000231762 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.118 | 47.118 | 47.118 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086864 | 0.086864 | 0.086864 | 0.0 | 0.18 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3092 | | | 0.65 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8028 ave 8028 max 8028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55464 ave 55464 max 55464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110928 ave 110928 max 110928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110928 Ave neighs/atom = 78.5609 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 44 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.2 | 12.2 | 12.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4721.6211 0 -4721.6211 -961.45281 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1412 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 | | 1.907e-06 | | |100.00 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8034 ave 8034 max 8034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56616 ave 56616 max 56616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113232 ave 113232 max 113232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113232 Ave neighs/atom = 80.1926 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) = 12.2 | 12.2 | 12.2 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 -4721.6211 -4721.6211 38.150259 152.83856 4.0405308 -961.45281 -961.45281 -0.095155129 -2884.1984 -0.064909776 2.4251017 542.91133 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1412 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 | | 1.907e-06 | | |100.00 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8034 ave 8034 max 8034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56616 ave 56616 max 56616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113232 ave 113232 max 113232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113232 Ave neighs/atom = 80.1926 Neighbor list builds = 0 Dangerous builds = 0 1412 -4721.62110221897 eV 2.42510168540647 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:01