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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -63.378 0) to (36.5892 63.378 6.21437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62911 5.68745 6.21437 Created 1250 atoms create_atoms CPU = 0.000854969 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62911 5.68745 6.21437 Created 1250 atoms create_atoms CPU = 0.000755072 secs 1250 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 31 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2478 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8660.4752 0 -8660.4752 4914.3024 38 0 -8699.9148 0 -8699.9148 -4112.5337 Loop time of 2.0506 on 1 procs for 38 steps with 2478 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 = -8660.47522977 -8699.90682248 -8699.91475728 Force two-norm initial, final = 56.9139 0.306718 Force max component initial, final = 8.89582 0.0889667 Final line search alpha, max atom move = 0.641557 0.0570772 Iterations, force evaluations = 38 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 99.06 Neigh | 0.01004 | 0.01004 | 0.01004 | 0.0 | 0.49 Comm | 0.0056837 | 0.0056837 | 0.0056837 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003603 | | | 0.18 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12377 ave 12377 max 12377 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: 493786 ave 493786 max 493786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493786 Ave neighs/atom = 199.268 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -8699.9148 0 -8699.9148 -4112.5337 28821.672 40 0 -8699.9735 0 -8699.9735 -1327.3035 28764.681 Loop time of 0.102636 on 1 procs for 2 steps with 2478 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8699.91475728 -8699.97163259 -8699.97350312 Force two-norm initial, final = 82.2313 4.00623 Force max component initial, final = 68.4842 3.93745 Final line search alpha, max atom move = 7.43627e-05 0.0002928 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10166 | 0.10166 | 0.10166 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007331 | | | 0.71 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12425 ave 12425 max 12425 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: 494348 ave 494348 max 494348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494348 Ave neighs/atom = 199.495 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 7.07 | 7.07 | 7.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8699.9735 0 -8699.9735 -1327.3035 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12425 ave 12425 max 12425 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: 494452 ave 494452 max 494452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494452 Ave neighs/atom = 199.537 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) = 7.07 | 7.07 | 7.07 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 -8699.9735 -8699.9735 36.56332 126.75601 6.2064805 -1327.3035 -1327.3035 219.15857 -4163.8659 -37.203256 2.2955561 1044.5208 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2478 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 | | 2.146e-06 | | |100.00 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12425 ave 12425 max 12425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247226 ave 247226 max 247226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 494452 ave 494452 max 494452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494452 Ave neighs/atom = 199.537 Neighbor list builds = 0 Dangerous builds = 0 2478 -8699.97350312431 eV 2.29555607020208 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02