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 -45.7302 0) to (11.4316 45.7302 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57265 4.57265 3.615 Created 162 atoms create_atoms CPU = 0.000135899 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57265 4.57265 3.615 Created 162 atoms create_atoms CPU = 4.60148e-05 secs 162 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 = 4 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, cut 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 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 = 4 29 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) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1098.6487 0 -1098.6487 1838.0616 54 0 -1107.0402 0 -1107.0402 -9025.1572 Loop time of 0.0584581 on 1 procs for 54 steps with 316 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1098.6486504 -1107.03915347 -1107.04015145 Force two-norm initial, final = 12.8041 0.0790016 Force max component initial, final = 4.40916 0.0182261 Final line search alpha, max atom move = 1 0.0182261 Iterations, force evaluations = 54 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055302 | 0.055302 | 0.055302 | 0.0 | 94.60 Neigh | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 1.17 Comm | 0.001704 | 0.001704 | 0.001704 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000766 | | | 1.31 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 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: 27000 ave 27000 max 27000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27000 Ave neighs/atom = 85.443 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1107.0402 0 -1107.0402 -9025.1572 3779.6297 58 0 -1107.1159 0 -1107.1159 -17.512724 3755.7963 Loop time of 0.004529 on 1 procs for 4 steps with 316 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 = -1107.04015145 -1107.1148752 -1107.11590977 Force two-norm initial, final = 33.2648 0.447174 Force max component initial, final = 24.8993 0.330703 Final line search alpha, max atom move = 0.00030675 0.000101443 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0041051 | 0.0041051 | 0.0041051 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003161 | | | 6.98 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 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: 27004 ave 27004 max 27004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27004 Ave neighs/atom = 85.4557 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 = 4 29 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) = 4.581 | 4.581 | 4.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1107.1159 0 -1107.1159 -17.512724 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 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: 27008 ave 27008 max 27008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27008 Ave neighs/atom = 85.4684 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) = 4.581 | 4.581 | 4.581 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 -1107.1159 -1107.1159 11.39252 91.460302 3.6045379 -17.512724 -17.512724 -114.30643 -78.897274 140.66554 2.3348243 177.10432 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13504 ave 13504 max 13504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27008 ave 27008 max 27008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27008 Ave neighs/atom = 85.4684 Neighbor list builds = 0 Dangerous builds = 0 316 -1107.11590977461 eV 2.33482425808211 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00