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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -43.7133 0) to (14.5698 43.7133 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60376 5.60376 4.04093 Created 157 atoms create_atoms CPU = 0.000174046 secs 157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60376 5.60376 4.04093 Created 157 atoms create_atoms CPU = 4.50611e-05 secs 157 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 3 18 1 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 305 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 3 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1183.2324 0 -1183.2324 -3722.7976 196 0 -1187.2148 0 -1187.2148 -11604.703 Loop time of 0.640037 on 1 procs for 196 steps with 305 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 = -1183.23238515 -1187.21478499 -1187.21478499 Force two-norm initial, final = 5.59798 3.02311e-06 Force max component initial, final = 1.84155 1.17557e-06 Final line search alpha, max atom move = 1 1.17557e-06 Iterations, force evaluations = 196 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62554 | 0.62554 | 0.62554 | 0.0 | 97.74 Neigh | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.23 Comm | 0.0096583 | 0.0096583 | 0.0096583 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003358 | | | 0.52 Nlocal: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 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: 73568 ave 73568 max 73568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73568 Ave neighs/atom = 241.207 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -1187.2148 0 -1187.2148 -11604.703 5147.2777 1196 0 -1187.3833 0 -1187.3833 -3094.9958 5093.4844 Loop time of 4.27383 on 1 procs for 1000 steps with 305 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 = -1187.21478499 -1187.38326715 -1187.38326715 Force two-norm initial, final = 44.3337 1.32367e-05 Force max component initial, final = 33.2061 1.17423e-05 Final line search alpha, max atom move = 1 1.17423e-05 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0766 | 4.0766 | 4.0766 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050734 | 0.050734 | 0.050734 | 0.0 | 1.19 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1464 | | | 3.43 Nlocal: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4993 ave 4993 max 4993 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: 73964 ave 73964 max 73964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73964 Ave neighs/atom = 242.505 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 4.618 | 4.618 | 4.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1187.3833 0 -1187.3833 -3094.9958 Loop time of 1.19209e-06 on 1 procs for 0 steps with 305 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 | | 1.192e-06 | | |100.00 Nlocal: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 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: 74534 ave 74534 max 74534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74534 Ave neighs/atom = 244.374 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) = 4.618 | 4.618 | 4.618 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 -1187.3833 -1187.3833 14.516802 87.426687 4.0132851 -3094.9958 -3094.9958 -0.001095266 -9284.9827 -0.0036683213 2.5856001 207.48156 Loop time of 1.90735e-06 on 1 procs for 0 steps with 305 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: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37267 ave 37267 max 37267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74534 ave 74534 max 74534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74534 Ave neighs/atom = 244.374 Neighbor list builds = 0 Dangerous builds = 0 305 -1187.38326715434 eV 2.58560012131725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04