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 -74.6823 0) to (37.3391 74.6823 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83212 4.83212 4.05 Created 682 atoms create_atoms CPU = 0.000235796 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83212 4.83212 4.05 Created 682 atoms create_atoms CPU = 0.000110149 secs 682 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 43 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 12 atoms, new total = 1352 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 43 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) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4501.7952 0 -4501.7952 2146.88 323 0 -4520.1243 0 -4520.1243 -1675.3383 Loop time of 14.365 on 1 procs for 323 steps with 1352 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 = -4501.79516054 -4520.12431846 -4520.12431846 Force two-norm initial, final = 25.9811 1.17084e-05 Force max component initial, final = 6.71872 2.25702e-06 Final line search alpha, max atom move = 1 2.25702e-06 Iterations, force evaluations = 323 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.313 | 14.313 | 14.313 | 0.0 | 99.64 Neigh | 0.002913 | 0.002913 | 0.002913 | 0.0 | 0.02 Comm | 0.029285 | 0.029285 | 0.029285 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01936 | | | 0.13 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7756 ave 7756 max 7756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53318 ave 53318 max 53318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106636 ave 106636 max 106636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106636 Ave neighs/atom = 78.8728 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 : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323 0 -4520.1243 0 -4520.1243 -1675.3383 22587.454 877 0 -4520.1513 0 -4520.1513 -175.64777 22543.252 Loop time of 26.2958 on 1 procs for 554 steps with 1352 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 = -4520.12431846 -4520.15129972 -4520.15129972 Force two-norm initial, final = 33.9435 0.000997552 Force max component initial, final = 28.6345 0.000818454 Final line search alpha, max atom move = 1 0.000818454 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.078 | 26.078 | 26.078 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04779 | 0.04779 | 0.04779 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1704 | | | 0.65 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7747 ave 7747 max 7747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53182 ave 53182 max 53182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106364 ave 106364 max 106364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106364 Ave neighs/atom = 78.6716 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 43 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) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4520.1513 0 -4520.1513 -175.64777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7753 ave 7753 max 7753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53308 ave 53308 max 53308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106616 ave 106616 max 106616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106616 Ave neighs/atom = 78.858 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) = 12.05 | 12.05 | 12.05 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 -4520.1513 -4520.1513 37.331386 149.36469 4.042914 -175.64777 -175.64777 0.058156419 -527.02176 0.020303459 2.3843412 517.28678 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7753 ave 7753 max 7753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53308 ave 53308 max 53308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106616 ave 106616 max 106616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106616 Ave neighs/atom = 78.858 Neighbor list builds = 0 Dangerous builds = 0 1352 -4520.15129971526 eV 2.38434117037448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40