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 = 3.48714 3.48714 3.48714 Created orthogonal box = (0 -37.236 0) to (26.3274 37.236 4.93157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00449 5.87882 4.93157 Created 458 atoms create_atoms CPU = 0.000427961 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00449 5.87882 4.93157 Created 458 atoms create_atoms CPU = 0.00029397 secs 458 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 20 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 902 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3944.5814 0 -3944.5814 20941.903 218 0 -4000.8634 0 -4000.8634 -11260.404 Loop time of 4.06687 on 1 procs for 218 steps with 902 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3944.58136518 -4000.85948357 -4000.86337506 Force two-norm initial, final = 80.8831 0.25047 Force max component initial, final = 22.5414 0.0385973 Final line search alpha, max atom move = 1 0.0385973 Iterations, force evaluations = 218 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0193 | 4.0193 | 4.0193 | 0.0 | 98.83 Neigh | 0.021063 | 0.021063 | 0.021063 | 0.0 | 0.52 Comm | 0.016606 | 0.016606 | 0.016606 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009896 | | | 0.24 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 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: 153760 ave 153760 max 153760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153760 Ave neighs/atom = 170.466 Neighbor list builds = 5 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 : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218 0 -4000.8634 0 -4000.8634 -11260.404 9669.0818 221 0 -4000.9264 0 -4000.9264 -6127.4087 9640.5824 Loop time of 0.066612 on 1 procs for 3 steps with 902 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4000.86337506 -4000.92622813 -4000.92639194 Force two-norm initial, final = 56.9923 0.269964 Force max component initial, final = 48.9535 0.0438349 Final line search alpha, max atom move = 0.000510339 2.23707e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065643 | 0.065643 | 0.065643 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007322 | | | 1.10 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 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: 153284 ave 153284 max 153284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153284 Ave neighs/atom = 169.938 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4000.9264 0 -4000.9264 -6127.4087 Loop time of 9.53674e-07 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 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: 153468 ave 153468 max 153468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153468 Ave neighs/atom = 170.142 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) = 5.126 | 5.126 | 5.126 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 -4000.9264 -4000.9264 26.274617 74.471997 4.9269014 -6127.4087 -6127.4087 2.9502345 -18378.842 -6.3339587 2.3071224 1932.1308 Loop time of 1.90735e-06 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76734 ave 76734 max 76734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153468 ave 153468 max 153468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153468 Ave neighs/atom = 170.142 Neighbor list builds = 0 Dangerous builds = 0 902 -4000.92639193972 eV 2.30712238852749 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04