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 = 4.05 4.05 4.05 Created orthogonal box = (0 -53.7334 0) to (18.9962 53.7334 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9077 6.1056 5.72757 Created 358 atoms create_atoms CPU = 0.000361919 secs 358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9077 6.1056 5.72757 Created 358 atoms create_atoms CPU = 0.000201941 secs 358 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 26 2 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 704 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2361.0231 0 -2361.0231 1857.0932 13 0 -2363.3575 0 -2363.3575 1801.4955 Loop time of 0.075012 on 1 procs for 13 steps with 704 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2361.0230812 -2363.35683519 -2363.35746701 Force two-norm initial, final = 6.92379 0.0284564 Force max component initial, final = 1.24051 0.00231384 Final line search alpha, max atom move = 1 0.00231384 Iterations, force evaluations = 13 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073577 | 0.073577 | 0.073577 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005198 | | | 0.69 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 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: 98848 ave 98848 max 98848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98848 Ave neighs/atom = 140.409 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -2363.3575 0 -2363.3575 1801.4955 11692.585 15 0 -2363.3646 0 -2363.3646 876.32604 11706.435 Loop time of 0.0152221 on 1 procs for 2 steps with 704 atoms 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2363.35746701 -2363.36356555 -2363.36457741 Force two-norm initial, final = 11.7679 0.0337841 Force max component initial, final = 11.0334 0.00808591 Final line search alpha, max atom move = 0.00036704 2.96785e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014633 | 0.014633 | 0.014633 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004387 | | | 2.88 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 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: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 140.318 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2363.3646 0 -2363.3646 876.32604 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 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: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 140.318 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) = 5.094 | 5.094 | 5.094 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 -2363.3646 -2363.3646 18.993048 107.46675 5.7352964 876.32604 876.32604 0.12916178 2627.7408 1.1081548 2.7210221 296.91868 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5014 ave 5014 max 5014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49392 ave 49392 max 49392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98784 ave 98784 max 98784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98784 Ave neighs/atom = 140.318 Neighbor list builds = 0 Dangerous builds = 0 704 -2363.36457741409 eV 2.72102208846988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00