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 -56.8485 0) to (56.8444 56.8485 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32826 4.32826 4.05 Created 790 atoms create_atoms CPU = 0.00029397 secs 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32826 4.32826 4.05 Created 790 atoms create_atoms CPU = 0.000155926 secs 790 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 33 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 = 1552 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 33 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) = 13.48 | 13.48 | 13.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5160.8593 0 -5160.8593 -814.86522 190 0 -5190.6284 0 -5190.6284 -9737.3246 Loop time of 10.6554 on 1 procs for 190 steps with 1552 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5160.85934674 -5190.62842942 -5190.62842942 Force two-norm initial, final = 11.7552 6.63297e-06 Force max component initial, final = 1.69589 6.91699e-07 Final line search alpha, max atom move = 1 6.91699e-07 Iterations, force evaluations = 190 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01297 | | | 0.12 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60028 ave 60028 max 60028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120056 ave 120056 max 120056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120056 Ave neighs/atom = 77.3557 Neighbor list builds = 0 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 : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190 0 -5190.6284 0 -5190.6284 -9737.3246 26175.318 1190 0 -5191.1669 0 -5191.1669 -3127.7231 25945.484 Loop time of 59.3128 on 1 procs for 1000 steps with 1552 atoms 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5190.62842942 -5191.16690651 -5191.16690651 Force two-norm initial, final = 171.183 0.00265264 Force max component initial, final = 125.493 0.00210452 Final line search alpha, max atom move = 0.164492 0.000346177 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.814 | 58.814 | 58.814 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3878 | | | 0.65 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8198 ave 8198 max 8198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61208 ave 61208 max 61208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122416 ave 122416 max 122416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122416 Ave neighs/atom = 78.8763 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 33 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) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5191.1669 0 -5191.1669 -3127.7231 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61492 ave 61492 max 61492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122984 ave 122984 max 122984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122984 Ave neighs/atom = 79.2423 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) = 12.39 | 12.39 | 12.39 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 -5191.1669 -5191.1669 56.629759 113.69699 4.0296569 -3127.7231 -3127.7231 -0.03313382 -9383.0069 -0.12930511 2.5640985 221.84083 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1552 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 | | 1.192e-06 | | |100.00 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61492 ave 61492 max 61492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122984 ave 122984 max 122984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122984 Ave neighs/atom = 79.2423 Neighbor list builds = 0 Dangerous builds = 0 1552 -5191.16690651363 eV 2.56409845176888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:10