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 -72.1122 0) to (72.1082 72.1122 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68677 5.68677 4.05 Created 1270 atoms create_atoms CPU = 0.000359058 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68677 5.68677 4.05 Created 1270 atoms create_atoms CPU = 0.000267982 secs 1270 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 = 21 42 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 26 atoms, new total = 2514 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 = 21 42 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) = 15.37 | 15.37 | 15.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8373.8329 0 -8373.8329 765.9528 351 0 -8412.0135 0 -8412.0135 -4896.2852 Loop time of 24.0424 on 1 procs for 351 steps with 2514 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 = -8373.83293063 -8412.01345349 -8412.01345349 Force two-norm initial, final = 29.8053 3.62871e-05 Force max component initial, final = 4.75707 6.51713e-06 Final line search alpha, max atom move = 1 6.51713e-06 Iterations, force evaluations = 351 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.962 | 23.962 | 23.962 | 0.0 | 99.67 Neigh | 0.0053759 | 0.0053759 | 0.0053759 | 0.0 | 0.02 Comm | 0.043261 | 0.043261 | 0.043261 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03131 | | | 0.13 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12188 ave 12188 max 12188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98748 ave 98748 max 98748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197496 ave 197496 max 197496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197496 Ave neighs/atom = 78.5585 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 : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 351 0 -8412.0135 0 -8412.0135 -4896.2852 42119.039 1351 0 -8412.2656 0 -8412.2656 -1293.4241 41920.013 Loop time of 69.9513 on 1 procs for 1000 steps with 2514 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8412.01345349 -8412.26559817 -8412.26559819 Force two-norm initial, final = 149.992 0.0238599 Force max component initial, final = 108.156 0.0219208 Final line search alpha, max atom move = 0.0419418 0.000919397 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.465 | 69.465 | 69.465 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 0.15 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3816 | | | 0.55 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10777 ave 10777 max 10777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98870 ave 98870 max 98870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197740 ave 197740 max 197740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197740 Ave neighs/atom = 78.6555 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 = 21 42 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) = 15.08 | 15.08 | 15.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8412.2656 0 -8412.2656 -1293.4241 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900 ave 10900 max 10900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101328 ave 101328 max 101328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202656 ave 202656 max 202656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202656 Ave neighs/atom = 80.611 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) = 15.08 | 15.08 | 15.08 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 -8412.2656 -8412.2656 71.955424 144.22447 4.0394191 -1293.4241 -1293.4241 0.83603359 -3880.7791 -0.32934863 2.2875622 610.97212 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900 ave 10900 max 10900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101328 ave 101328 max 101328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202656 ave 202656 max 202656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202656 Ave neighs/atom = 80.611 Neighbor list builds = 0 Dangerous builds = 0 2514 -8412.2655981948 eV 2.28756218914231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:34