LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -42.2929 0) to (51.793 42.2929 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.59184 6.1511 6.58436 Created 1323 atoms create_atoms CPU = 0.00041604 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.59184 6.1511 6.58436 Created 1323 atoms create_atoms CPU = 0.000302076 secs 1323 atoms in group lower Displacing atoms ... 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 14 23 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2601 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8668.8943 0 -8668.8943 513.72705 49 0 -8709.4097 0 -8709.4097 -6595.3381 Loop time of 0.522608 on 1 procs for 49 steps with 2601 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8668.89428303 -8709.40111413 -8709.40971331 Force two-norm initial, final = 34.2364 0.22293 Force max component initial, final = 6.15999 0.0240826 Final line search alpha, max atom move = 1 0.0240826 Iterations, force evaluations = 49 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49533 | 0.49533 | 0.49533 | 0.0 | 94.78 Neigh | 0.017382 | 0.017382 | 0.017382 | 0.0 | 3.33 Comm | 0.0044336 | 0.0044336 | 0.0044336 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005461 | | | 1.04 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287110 ave 287110 max 287110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287110 Ave neighs/atom = 110.384 Neighbor list builds = 2 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -8709.4097 0 -8709.4097 -6595.3381 43268.68 54 0 -8709.8843 0 -8709.8843 -1731.5791 43005.429 Loop time of 0.036479 on 1 procs for 5 steps with 2601 atoms 109.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8709.40971331 -8709.88226983 -8709.88433705 Force two-norm initial, final = 213.173 0.273695 Force max component initial, final = 166.721 0.0292722 Final line search alpha, max atom move = 0.000124754 3.65183e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034932 | 0.034932 | 0.034932 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001247 | | | 3.42 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7579 ave 7579 max 7579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285948 ave 285948 max 285948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285948 Ave neighs/atom = 109.938 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.143 | 6.143 | 6.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8709.8843 0 -8709.8843 -1731.5791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585 ave 7585 max 7585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305458 ave 305458 max 305458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305458 Ave neighs/atom = 117.439 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.143 | 6.143 | 6.143 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 -8709.8843 -8709.8843 51.684857 84.585745 9.8370024 -1731.5791 -1731.5791 -0.48516203 -5194.4276 0.17537239 2.6006199 2307.3037 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2601 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 | | 1.907e-06 | | |100.00 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7585 ave 7585 max 7585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152729 ave 152729 max 152729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305458 ave 305458 max 305458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305458 Ave neighs/atom = 117.439 Neighbor list builds = 0 Dangerous builds = 0 2601 -8709.88433704739 eV 2.60061991662211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00