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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -57.2519 0) to (33.0528 57.2519 4.94557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43993 4.55714 4.94557 Created 806 atoms create_atoms CPU = 0.000573874 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43993 4.55714 4.94557 Created 806 atoms create_atoms CPU = 0.000492811 secs 806 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1606 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6508.7198 0 -6508.7198 21620.68 30 0 -6597.8541 0 -6597.8541 -409.28298 Loop time of 0.231572 on 1 procs for 30 steps with 1606 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6508.71984381 -6597.84772932 -6597.85414029 Force two-norm initial, final = 182.246 0.305513 Force max component initial, final = 60.5982 0.0722652 Final line search alpha, max atom move = 1 0.0722652 Iterations, force evaluations = 30 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2269 | 0.2269 | 0.2269 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027618 | 0.0027618 | 0.0027618 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001908 | | | 0.82 Nlocal: 1606 ave 1606 max 1606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898 ave 8898 max 8898 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: 218500 ave 218500 max 218500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218500 Ave neighs/atom = 136.052 Neighbor list builds = 0 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -6597.8541 0 -6597.8541 -409.28298 18717.348 32 0 -6597.8622 0 -6597.8622 275.06935 18709.958 Loop time of 0.0277929 on 1 procs for 2 steps with 1606 atoms 107.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6597.85414029 -6597.86154202 -6597.86219675 Force two-norm initial, final = 21.7195 0.308424 Force max component initial, final = 21.4089 0.0745423 Final line search alpha, max atom move = 0.000134791 1.00476e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026705 | 0.026705 | 0.026705 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008256 | | | 2.97 Nlocal: 1606 ave 1606 max 1606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868 ave 8868 max 8868 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: 219868 ave 219868 max 219868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219868 Ave neighs/atom = 136.904 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6597.8622 0 -6597.8622 275.06935 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1606 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: 1606 ave 1606 max 1606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868 ave 8868 max 8868 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: 219900 ave 219900 max 219900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219900 Ave neighs/atom = 136.924 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) = 5.678 | 5.678 | 5.678 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 -6597.8622 -6597.8622 33.029638 114.50388 4.9470782 275.06935 275.06935 -0.67059677 827.34714 -1.4685021 2.2623567 616.49048 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1606 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: 1606 ave 1606 max 1606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8868 ave 8868 max 8868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109950 ave 109950 max 109950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219900 ave 219900 max 219900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219900 Ave neighs/atom = 136.924 Neighbor list builds = 0 Dangerous builds = 0 1606 -6597.86219675423 eV 2.26235672115009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00