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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -53.2181 0) to (37.6284 53.2181 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94132 5.13474 4.984 Created 916 atoms create_atoms CPU = 0.000580072 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94132 5.13474 4.984 Created 916 atoms create_atoms CPU = 0.000447035 secs 916 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 34 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8017.0904 0 -8017.0904 905.31372 42 0 -8042.6314 0 -8042.6314 -7026.8121 Loop time of 0.261334 on 1 procs for 42 steps with 1808 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8017.09036291 -8042.6247967 -8042.63142825 Force two-norm initial, final = 23.9198 0.264244 Force max component initial, final = 4.57276 0.0283446 Final line search alpha, max atom move = 1 0.0283446 Iterations, force evaluations = 42 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25373 | 0.25373 | 0.25373 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042312 | 0.0042312 | 0.0042312 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003375 | | | 1.29 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8314 ave 8314 max 8314 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: 155160 ave 155160 max 155160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155160 Ave neighs/atom = 85.8186 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -8042.6314 0 -8042.6314 -7026.8121 19961.024 46 0 -8042.8196 0 -8042.8196 -550.24257 19893.509 Loop time of 0.0264668 on 1 procs for 4 steps with 1808 atoms 113.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8042.63142825 -8042.81909293 -8042.81961959 Force two-norm initial, final = 137.918 0.344336 Force max component initial, final = 123.245 0.131186 Final line search alpha, max atom move = 0.000149829 1.96555e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02486 | 0.02486 | 0.02486 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001265 | | | 4.78 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 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: 155344 ave 155344 max 155344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155344 Ave neighs/atom = 85.9204 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.313 | 5.313 | 5.313 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8042.8196 0 -8042.8196 -550.24257 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 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: 155360 ave 155360 max 155360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155360 Ave neighs/atom = 85.9292 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) = 5.313 | 5.313 | 5.313 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 -8042.8196 -8042.8196 37.600778 106.43617 4.9707887 -550.24257 -550.24257 -8.3635134 -1631.8268 -10.537397 2.2814274 543.23242 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77680 ave 77680 max 77680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155360 ave 155360 max 155360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155360 Ave neighs/atom = 85.9292 Neighbor list builds = 0 Dangerous builds = 0 1808 -8042.81961958541 eV 2.28142743466713 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00