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 = 3.615 3.615 3.615 Created orthogonal box = (0 -36.8695 0) to (31.9268 36.8695 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 629 atoms create_atoms CPU = 0.000317812 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73045 5.67168 6.26136 Created 629 atoms create_atoms CPU = 0.000206947 secs 629 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 10 23 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1234 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 10 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.032 | 5.032 | 5.032 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4286.3724 0 -4286.3724 3045.256 57 0 -4315.4217 0 -4315.4217 257.32542 Loop time of 0.196075 on 1 procs for 57 steps with 1234 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4286.37235003 -4315.41790319 -4315.42174344 Force two-norm initial, final = 27.3187 0.1885 Force max component initial, final = 5.37292 0.0381975 Final line search alpha, max atom move = 1 0.0381975 Iterations, force evaluations = 57 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18691 | 0.18691 | 0.18691 | 0.0 | 95.33 Neigh | 0.0038359 | 0.0038359 | 0.0038359 | 0.0 | 1.96 Comm | 0.0026064 | 0.0026064 | 0.0026064 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00272 | | | 1.39 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4856 ave 4856 max 4856 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: 105518 ave 105518 max 105518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105518 Ave neighs/atom = 85.5089 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.033 | 5.033 | 5.033 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4315.4217 0 -4315.4217 257.32542 14740.836 58 0 -4315.4249 0 -4315.4249 -684.89663 14750.298 Loop time of 0.00482893 on 1 procs for 1 steps with 1234 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4315.42174344 -4315.42174344 -4315.42491272 Force two-norm initial, final = 14.0091 1.21381 Force max component initial, final = 10.8384 0.985194 Final line search alpha, max atom move = 9.22643e-05 9.08983e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0045738 | 0.0045738 | 0.0045738 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001907 | | | 3.95 Nlocal: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 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: 105562 ave 105562 max 105562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105562 Ave neighs/atom = 85.5446 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 10 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.171 | 5.171 | 5.171 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4315.4249 0 -4315.4249 -684.89663 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 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: 105558 ave 105558 max 105558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105558 Ave neighs/atom = 85.5413 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) = 5.171 | 5.171 | 5.171 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 -4315.4249 -4315.4249 31.938082 73.739054 6.2631728 -684.89663 -684.89663 74.200887 -2021.8482 -107.04263 2.2510606 839.87296 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1234 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: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52779 ave 52779 max 52779 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105558 ave 105558 max 105558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105558 Ave neighs/atom = 85.5413 Neighbor list builds = 0 Dangerous builds = 0 1234 -4315.42491271922 eV 2.25106058972261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00