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 -57.9912 0) to (57.9872 57.9912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37442 5.37442 4.05 Created 821 atoms create_atoms CPU = 0.000276089 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37442 5.37442 4.05 Created 821 atoms create_atoms CPU = 0.000145912 secs 821 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 = 17 34 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 22 atoms, new total = 1620 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 = 17 34 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) = 13.61 | 13.61 | 13.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5392.9653 0 -5392.9653 -148.38473 297 0 -5411.4369 0 -5411.4369 -5333.4375 Loop time of 19.1106 on 1 procs for 297 steps with 1620 atoms 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5392.96527873 -5411.43686716 -5411.43686716 Force two-norm initial, final = 17.5678 1.03756e-05 Force max component initial, final = 3.76477 2.52086e-06 Final line search alpha, max atom move = 1 2.52086e-06 Iterations, force evaluations = 297 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 99.71 Neigh | 0.004704 | 0.004704 | 0.004704 | 0.0 | 0.02 Comm | 0.02974 | 0.02974 | 0.02974 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02192 | | | 0.11 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63871 ave 63871 max 63871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127742 ave 127742 max 127742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127742 Ave neighs/atom = 78.8531 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.64 | 13.64 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -5411.4369 0 -5411.4369 -5333.4375 27238.237 1297 0 -5411.6618 0 -5411.6618 -1116.8507 27086.091 Loop time of 71.4539 on 1 procs for 1000 steps with 1620 atoms 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5411.43686716 -5411.66180541 -5411.66180542 Force two-norm initial, final = 113.26 0.00716759 Force max component initial, final = 80.7883 0.00511237 Final line search alpha, max atom move = 0.245256 0.00125384 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.958 | 70.958 | 70.958 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093982 | 0.093982 | 0.093982 | 0.0 | 0.13 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4017 | | | 0.56 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63830 ave 63830 max 63830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127660 ave 127660 max 127660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127660 Ave neighs/atom = 78.8025 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 = 17 34 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) = 12.54 | 12.54 | 12.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5411.6618 0 -5411.6618 -1116.8507 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64905 ave 64905 max 64905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129810 ave 129810 max 129810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129810 Ave neighs/atom = 80.1296 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) = 12.54 | 12.54 | 12.54 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 -5411.6618 -5411.6618 57.834614 115.98243 4.0379999 -1116.8507 -1116.8507 0.3016076 -3350.9088 0.055089088 2.413491 1043.8175 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64905 ave 64905 max 64905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129810 ave 129810 max 129810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129810 Ave neighs/atom = 80.1296 Neighbor list builds = 0 Dangerous builds = 0 1620 -5411.66180541663 eV 2.41349102504172 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:30