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 -60.8889 0) to (60.8848 60.8889 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000324965 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000197887 secs 906 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 = 18 35 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 28 atoms, new total = 1784 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 = 18 35 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) = 13.94 | 13.94 | 13.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5938.1575 0 -5938.1575 -543.29566 227 0 -5967.8463 0 -5967.8463 -8421.6166 Loop time of 15.114 on 1 procs for 227 steps with 1784 atoms 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5938.15747107 -5967.84625155 -5967.84625155 Force two-norm initial, final = 12.3891 9.86225e-06 Force max component initial, final = 1.99189 1.62941e-06 Final line search alpha, max atom move = 1 1.62941e-06 Iterations, force evaluations = 227 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.046 | 15.046 | 15.046 | 0.0 | 99.55 Neigh | 0.003809 | 0.003809 | 0.003809 | 0.0 | 0.03 Comm | 0.045782 | 0.045782 | 0.045782 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01827 | | | 0.12 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9150 ave 9150 max 9150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70570 ave 70570 max 70570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141140 ave 141140 max 141140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141140 Ave neighs/atom = 79.1143 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 : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227 0 -5967.8463 0 -5967.8463 -8421.6166 30028.396 1227 0 -5968.3434 0 -5968.3434 -2456.5776 29791.453 Loop time of 70.7287 on 1 procs for 1000 steps with 1784 atoms 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5967.84625155 -5968.34337696 -5968.34337696 Force two-norm initial, final = 176.651 0.00388449 Force max component initial, final = 127.114 0.00158095 Final line search alpha, max atom move = 0.142076 0.000224615 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.22 | 70.22 | 70.22 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 0.14 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.406 | | | 0.57 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8984 ave 8984 max 8984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70646 ave 70646 max 70646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141292 ave 141292 max 141292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141292 Ave neighs/atom = 79.1996 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 = 18 35 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) = 12.87 | 12.87 | 12.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5968.3434 0 -5968.3434 -2456.5776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9068 ave 9068 max 9068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71616 ave 71616 max 71616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143232 ave 143232 max 143232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143232 Ave neighs/atom = 80.287 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) = 12.87 | 12.87 | 12.87 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 -5968.3434 -5968.3434 60.660011 121.77778 4.0329344 -2456.5776 -2456.5776 0.065441696 -7369.8829 0.084664755 2.511093 301.19589 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1784 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 | | 2.146e-06 | | |100.00 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9068 ave 9068 max 9068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71616 ave 71616 max 71616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143232 ave 143232 max 143232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143232 Ave neighs/atom = 80.287 Neighbor list builds = 0 Dangerous builds = 0 1784 -5968.34337695928 eV 2.51109302796804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:26