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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -58.712 0) to (29.354 58.712 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98464 4.98464 4.03208 Created 426 atoms create_atoms CPU = 0.000191927 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98464 4.98464 4.03208 Created 426 atoms create_atoms CPU = 7.60555e-05 secs 426 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 8 32 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 834 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 = 8 32 2 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) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2782.2515 0 -2782.2515 186.91669 238 0 -2793.3285 0 -2793.3285 -8203.9806 Loop time of 1.20339 on 1 procs for 238 steps with 834 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2782.25151367 -2793.32848323 -2793.32848323 Force two-norm initial, final = 16.3846 1.31622e-05 Force max component initial, final = 5.58937 2.13975e-06 Final line search alpha, max atom move = 1 2.13975e-06 Iterations, force evaluations = 238 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 97.69 Neigh | 0.004617 | 0.004617 | 0.004617 | 0.0 | 0.38 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008553 | | | 0.71 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306 ave 6306 max 6306 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: 89544 ave 89544 max 89544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89544 Ave neighs/atom = 107.367 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 : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -2793.3285 0 -2793.3285 -8203.9806 13898.054 1238 0 -2793.5098 0 -2793.5098 -2843.5302 13802.934 Loop time of 5.9876 on 1 procs for 1000 steps with 834 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2793.32848323 -2793.50981494 -2793.50981499 Force two-norm initial, final = 74.4379 0.0194452 Force max component initial, final = 53.4133 0.0191116 Final line search alpha, max atom move = 0.304947 0.00582804 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6996 | 5.6996 | 5.6996 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064568 | 0.064568 | 0.064568 | 0.0 | 1.08 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2235 | | | 3.73 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6296 ave 6296 max 6296 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: 87132 ave 87132 max 87132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87132 Ave neighs/atom = 104.475 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 8 32 2 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) = 4.711 | 4.711 | 4.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2793.5098 0 -2793.5098 -2843.5302 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 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: 96316 ave 96316 max 96316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96316 Ave neighs/atom = 115.487 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) = 4.711 | 4.711 | 4.711 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 -2793.5098 -2793.5098 29.262326 117.42409 4.0170328 -2843.5302 -2843.5302 -0.219098 -8528.1613 -2.210103 2.5573022 539.41357 Loop time of 2.14577e-06 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48158 ave 48158 max 48158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96316 ave 96316 max 96316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96316 Ave neighs/atom = 115.487 Neighbor list builds = 0 Dangerous builds = 0 834 -2793.5098149901 eV 2.55730223416321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07