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 = 2.8602 2.8602 2.8602 Created orthogonal box = (0 -37.9476 0) to (13.4155 37.9476 4.04493) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87837 4.31191 4.04493 Created 178 atoms create_atoms CPU = 0.000185966 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87837 4.31191 4.04493 Created 178 atoms create_atoms CPU = 7.58171e-05 secs 178 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 29 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 4 atoms, new total = 352 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.809 | 4.809 | 4.809 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1454.2167 0 -1454.2167 35067.241 25 0 -1498.6522 0 -1498.6522 8314.0952 Loop time of 0.426498 on 1 procs for 25 steps with 352 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1454.21673954 -1498.65091533 -1498.65224381 Force two-norm initial, final = 78.864 0.13168 Force max component initial, final = 25.5682 0.0194013 Final line search alpha, max atom move = 1 0.0194013 Iterations, force evaluations = 25 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42081 | 0.42081 | 0.42081 | 0.0 | 98.67 Neigh | 0.004545 | 0.004545 | 0.004545 | 0.0 | 1.07 Comm | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004852 | | | 0.11 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 20288 ave 20288 max 20288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20288 Ave neighs/atom = 57.6364 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.809 | 4.809 | 4.809 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1498.6522 0 -1498.6522 8314.0952 4118.438 27 0 -1498.6563 0 -1498.6563 6137.5814 4123.5334 Loop time of 0.0626731 on 1 procs for 2 steps with 352 atoms 111.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1498.65224381 -1498.65633224 -1498.65634198 Force two-norm initial, final = 9.2346 0.144509 Force max component initial, final = 7.31615 0.0455708 Final line search alpha, max atom move = 0.00437258 0.000199262 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062363 | 0.062363 | 0.062363 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002363 | | | 0.38 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 20284 ave 20284 max 20284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20284 Ave neighs/atom = 57.625 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.946 | 4.946 | 4.946 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1498.6563 0 -1498.6563 6137.5814 Loop time of 9.53674e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 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: 20284 ave 20284 max 20284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20284 Ave neighs/atom = 57.625 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) = 4.946 | 4.946 | 4.946 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 -1498.6563 -1498.6563 13.425406 75.895281 4.0469451 6137.5814 6137.5814 -17.719362 18415.423 15.040661 2.2728474 276.26528 Loop time of 1.90735e-06 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2152 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10142 ave 10142 max 10142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20284 ave 20284 max 20284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20284 Ave neighs/atom = 57.625 Neighbor list builds = 0 Dangerous builds = 0 352 -1498.65634198414 eV 2.27284741617429 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00